From c2a4f6a550a099c98487f910d2afcecc68b0eea9 Mon Sep 17 00:00:00 2001 From: DrDomenicoMarson Date: Sat, 24 Sep 2022 18:47:35 +0200 Subject: [PATCH 01/23] added new test files and single file load capabil --- src/alchemtest/amber/__init__.py | 1 + src/alchemtest/amber/access.py | 23 + .../no_dHdl_data_points.descr.rst | 3 + .../files_to_check/no_dHdl_data_points.out | 470 ++++++++++++++++++ .../no_dHdl_data_points.out.bz2 | Bin 0 -> 5333 bytes .../files_to_check/none_in_mbar.descr.rst | 10 + .../amber/files_to_check/none_in_mbar.out.bz2 | Bin 0 -> 5374 bytes .../files_to_check/not_finished_run.descr.rst | 1 + .../files_to_check/not_finished_run.out.bz2 | Bin 0 -> 5269 bytes 9 files changed, 508 insertions(+) create mode 100644 src/alchemtest/amber/files_to_check/no_dHdl_data_points.descr.rst create mode 100644 src/alchemtest/amber/files_to_check/no_dHdl_data_points.out create mode 100644 src/alchemtest/amber/files_to_check/no_dHdl_data_points.out.bz2 create mode 100644 src/alchemtest/amber/files_to_check/none_in_mbar.descr.rst create mode 100644 src/alchemtest/amber/files_to_check/none_in_mbar.out.bz2 create mode 100644 src/alchemtest/amber/files_to_check/not_finished_run.descr.rst create mode 100644 src/alchemtest/amber/files_to_check/not_finished_run.out.bz2 diff --git a/src/alchemtest/amber/__init__.py b/src/alchemtest/amber/__init__.py index 926815b..e63108f 100644 --- a/src/alchemtest/amber/__init__.py +++ b/src/alchemtest/amber/__init__.py @@ -6,3 +6,4 @@ from .access import load_bace_example from .access import load_simplesolvated from .access import load_invalidfiles +from .access import load_file_to_check diff --git a/src/alchemtest/amber/access.py b/src/alchemtest/amber/access.py index cbb98fa..f4c3845 100644 --- a/src/alchemtest/amber/access.py +++ b/src/alchemtest/amber/access.py @@ -106,3 +106,26 @@ def load_invalidfiles(): return Bunch(data=data, DESCR=fdescr) + + +def load_file_to_check(filename): + """Load a single file to be checked. + + Returns + ------- + data : Bunch + Dictionary-like object, the interesting attributes are: + + - 'data' : the requested file + - 'DESCR': the full description of the file + + """ + + module_path = dirname(__file__) + data = join(module_path, 'files_to_check', f'{filename}.out.bz2') + + with open(join(module_path, 'files_to_check', f'{filename}.descr.rst')) as rst_file: + fdescr = rst_file.read() + + return Bunch(data=data, + DESCR=fdescr) diff --git a/src/alchemtest/amber/files_to_check/no_dHdl_data_points.descr.rst b/src/alchemtest/amber/files_to_check/no_dHdl_data_points.descr.rst new file mode 100644 index 0000000..c3a753d --- /dev/null +++ b/src/alchemtest/amber/files_to_check/no_dHdl_data_points.descr.rst @@ -0,0 +1,3 @@ +Amber output file with TI active, but no DV/DL values, + + diff --git a/src/alchemtest/amber/files_to_check/no_dHdl_data_points.out b/src/alchemtest/amber/files_to_check/no_dHdl_data_points.out new file mode 100644 index 0000000..ca1d3b0 --- /dev/null +++ b/src/alchemtest/amber/files_to_check/no_dHdl_data_points.out @@ -0,0 +1,470 @@ + + ------------------------------------------------------- + Amber 16 PMEMD 2016 + ------------------------------------------------------- + +| PMEMD implementation of SANDER, Release 16 + +| Run on 12/31/2017 at 13:28:12 + +| Executable path: /home/ballen/amber16mbar/bin/pmemd.cuda +| Working directory: /home/ballen/inputs_for_FEP/Bace_LE/free_energy_mbar/CAT-13d~CAT-17a/complex/decharge/0.00 +| Hostname: stxcompute018 + + [-O]verwriting output + +File Assignments: +| MDIN: ti.in +| MDOUT: ti-0.00.out +| INPCRD: heat-0.00.rst7 +| PARM: ti.parm7 +| RESTRT: ti-0.00.rst7 +| REFC: heat-0.00.rst7 +| MDVEL: mdvel +| MDEN: ti-0.00.en +| MDCRD: ti-0.00.nc +| MDINFO: ti-0.00.info +| MDFRC: mdfrc + + + Here is the input file: + +TI/FEP, NpT, decharge transformation + &cntrl + ! please adjust namelist parameters to your needs! + + ! parameters for general MD + imin = 0, nstlim = 500000, irest = 1, ntx = 5, dt = 0.002, + ntt = 3, temp0 = 298.0, gamma_ln = 2.0, ig = -1, + ntb = 2, + ntp = 1, barostat = 2, pres0 = 1.01325, taup = 2.0, + ntwe = 100, ntwx = 10000, ntpr = 1000, ntwr = 50000, ntave = 50000, + ioutfm = 1, iwrap = 1, ntxo = 2, + + ! parameters for alchemical free energy simulation + ntc = 2, ntf = 1, + noshakemask = ':1,2', + + icfe = 1, ifsc = 0, clambda = 0.00, scalpha = 0.5, scbeta = 12.0, + ifmbar = 1, mbar_lambda = 0.00 0.25 0.50 0.75 1.00, + mbar_states = 5, bar_intervall = 1000, ! ntpr = bar_intervall for alchemical + + timask1=':1', timask2=':2', +scmask1='', +scmask2='', + crgmask = ':2@H34', + / + &ewald + / + + +Note: ig = -1. Setting random seed to 196982 based on wallclock time in + microseconds. +| irandom = 1, using AMBER's internal random number generator (default). + +|--------------------- INFORMATION ---------------------- +| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. +| Version 16.0.0 +| +| 02/25/2016 +| +| Implementation by: +| Ross C. Walker (SDSC) +| Scott Le Grand (nVIDIA) +| +| Precision model in use: +| [SPFP] - Single Precision Forces, 64-bit Fixed Point +| Accumulation. (Default) +| +|-------------------------------------------------------- + +|----------------- CITATION INFORMATION ----------------- +| +| When publishing work that utilized the CUDA version +| of AMBER, please cite the following in addition to +| the regular AMBER citations: +| +| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan +| Poole; Scott Le Grand; Ross C. Walker "Routine +| microsecond molecular dynamics simulations with +| AMBER - Part II: Particle Mesh Ewald", J. Chem. +| Theory Comput., 2013, 9 (9), pp3878-3888, +| DOI: 10.1021/ct400314y. +| +| - Andreas W. Goetz; Mark J. Williamson; Dong Xu; +| Duncan Poole; Scott Le Grand; Ross C. Walker +| "Routine microsecond molecular dynamics simulations +| with AMBER - Part I: Generalized Born", J. Chem. +| Theory Comput., 2012, 8 (5), pp1542-1555. +| +| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker +| "SPFP: Speed without compromise - a mixed precision +| model for GPU accelerated molecular dynamics +| simulations.", Comp. Phys. Comm., 2013, 184 +| pp374-380, DOI: 10.1016/j.cpc.2012.09.022 +| +| When publishing work that utilized the CUDA version +| of TI, BAR, MBAR or FEP please cite the following +| in addition to the regular AMBER GPU citations: +| +| - Daniel J. Mermelstein; Charles Lin; Gard Nelson; +| Rachael Kretsch; J. Andrew McCammon;Ross C. Walker +| "Fast and Flexible GPU Accelerated Binding +| "Free Energy Calculations within the AMBER Molecular +| "Dynamics Package" J. Comp. Chem., 2017, in review. +| +| +|-------------------------------------------------------- + +|------------------- GPU DEVICE INFO -------------------- +| +| CUDA_VISIBLE_DEVICES: 0 +| CUDA Capable Devices Detected: 1 +| CUDA Device ID in use: 0 +| CUDA Device Name: GeForce GTX 1080 Ti +| CUDA Device Global Mem Size: 11172 MB +| CUDA Device Num Multiprocessors: 28 +| CUDA Device Core Freq: 1.58 GHz +| +|-------------------------------------------------------- + + +| Conditional Compilation Defines Used: +| PUBFFT +| BINTRAJ +| CUDA +| EMIL + +| Largest sphere to fit in unit cell has radius = 33.603 + +| New format PARM file being parsed. +| Version = 1.000 Date = 12/18/17 Time = 17:41:55 + +| Note: 1-4 EEL scale factors are being read from the topology file. + +| Note: 1-4 VDW scale factors are being read from the topology file. +| Duplicated 0 dihedrals + +| Duplicated 0 dihedrals + +-------------------------------------------------------------------------------- + 1. RESOURCE USE: +-------------------------------------------------------------------------------- + + getting box info from netcdf restart file + NATOM = 46594 NTYPES = 28 NBONH = 43476 MBONA = 3193 + NTHETH = 6829 MTHETA = 4351 NPHIH = 13982 MPHIA = 13700 + NHPARM = 0 NPARM = 0 NNB = 87745 NRES = 13889 + NBONA = 3193 NTHETA = 4351 NPHIA = 13700 NUMBND = 89 + NUMANG = 195 NPTRA = 203 NATYP = 50 NPHB = 1 + IFBOX = 1 NMXRS = 43 IFCAP = 0 NEXTRA = 0 + NCOPY = 0 + +| Coordinate Index Table dimensions: 19 14 17 +| Direct force subcell size = 4.6260 4.8005 4.6240 + + BOX TYPE: RECTILINEAR + +-------------------------------------------------------------------------------- + 2. CONTROL DATA FOR THE RUN +-------------------------------------------------------------------------------- + +L0 + +General flags: + imin = 0, nmropt = 0 + +Nature and format of input: + ntx = 5, irest = 1, ntrx = 1 + +Nature and format of output: + ntxo = 2, ntpr = 1000, ntrx = 1, ntwr = 50000 + iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 100 + ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 + +Potential function: + ntf = 1, ntb = 2, igb = 0, nsnb = 25 + ipol = 0, gbsa = 0, iesp = 0 + dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 + +Frozen or restrained atoms: + ibelly = 0, ntr = 0 + +Molecular dynamics: + nstlim = 500000, nscm = 1000, nrespa = 1 + t = 0.00000, dt = 0.00200, vlimit = -1.00000 + +Langevin dynamics temperature regulation: + ig = 196982 + temp0 = 298.00000, tempi = 0.00000, gamma_ln= 2.00000 + +Pressure regulation: + ntp = 1 + pres0 = 1.01325, comp = 44.60000, taup = 2.00000 + Monte-Carlo Barostat: + mcbarint = 100 + +SHAKE: + ntc = 2, jfastw = 0 + tol = 0.00001 + +Free energy options: + icfe = 1, ifsc = 0, klambda = 1 + clambda = 0.0000, scalpha = 0.5000, scbeta = 12.0000 + sceeorder = 2 + dynlmb = 0.0000 logdvdl = 0 + +FEP MBAR options: + ifmbar = 1, bar_intervall = 1000 + mbar_states = 5 + +| Intermolecular bonds treatment: +| no_intermolecular_bonds = 1 + +| Energy averages sample interval: +| ene_avg_sampling = 1 + +Ewald parameters: + verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 + vdwmeth = 1, eedmeth = 1, netfrc = 1 + Box X = 87.894 Box Y = 67.207 Box Z = 78.608 + Alpha = 90.000 Beta = 90.000 Gamma = 90.000 + NFFT1 = 96 NFFT2 = 64 NFFT3 = 80 + Cutoff= 8.000 Tol =0.100E-04 + Ewald Coefficient = 0.34864 + Interpolation order = 4 + TI Mask 1 :1; matches 43 atoms + TI Mask 2 :2; matches 43 atoms + TI region 1: 46551 atoms + TI region 2: 46551 atoms +Removing charge of 0.1510 from atom 86 +Total charge of 0.15104700 removed from 1 atoms + + MBAR - lambda values considered: + 5 total: 0.0000 0.2500 0.5000 0.7500 1.0000 + Extra energies will be computed 500 times. + Checking for mismatched coordinates. + Noshake mask :1,2; matches 86 atoms. +| MONTE CARLO BAROSTAT IMPORTANT NOTE: +| The Monte-Carlo barostat does not require the virial to adjust the system volume. +| Since it is an expensive calculation, it is skipped for efficiency. A side-effect +| is that the reported pressure is always 0 because it is not calculated. + +-------------------------------------------------------------------------------- + 3. ATOMIC COORDINATES AND VELOCITIES +-------------------------------------------------------------------------------- + +L0 + begin time read from input coords = 20.000 ps + + + Number of triangulated 3-point waters found: 13488 + Removing shake constraints from C22 L0 1 -- H41 L0 1 + Removing shake constraints from C22 L0 1 -- H42 L0 1 + Removing shake constraints from C21 L0 1 -- H39 L0 1 + Removing shake constraints from C21 L0 1 -- H40 L0 1 + Removing shake constraints from C20 L0 1 -- H38 L0 1 + Removing shake constraints from C19 L0 1 -- H37 L0 1 + Removing shake constraints from C18 L0 1 -- H36 L0 1 + Removing shake constraints from C15 L0 1 -- H35 L0 1 + Removing shake constraints from C14 L0 1 -- H34 L0 1 + Removing shake constraints from C13 L0 1 -- H33 L0 1 + Removing shake constraints from C10 L0 1 -- H32 L0 1 + Removing shake constraints from C9 L0 1 -- H31 L0 1 + Removing shake constraints from C8 L0 1 -- H30 L0 1 + Removing shake constraints from N5 L0 1 -- H29 L0 1 + Removing shake constraints from N4 L0 1 -- H43 L0 1 + Removing shake constraints from N4 L0 1 -- H28 L0 1 + Removing shake constraints from C1 L0 1 -- H25 L0 1 + Removing shake constraints from C1 L0 1 -- H26 L0 1 + Removing shake constraints from C1 L0 1 -- H27 L0 1 + Removing shake constraints from C22 L0 2 -- H41 L0 2 + Removing shake constraints from C22 L0 2 -- H42 L0 2 + Removing shake constraints from C21 L0 2 -- H39 L0 2 + Removing shake constraints from C21 L0 2 -- H40 L0 2 + Removing shake constraints from C20 L0 2 -- H38 L0 2 + Removing shake constraints from C19 L0 2 -- H37 L0 2 + Removing shake constraints from C18 L0 2 -- H36 L0 2 + Removing shake constraints from C15 L0 2 -- H35 L0 2 + Removing shake constraints from C14 L0 2 -- H34 L0 2 + Removing shake constraints from C13 L0 2 -- H33 L0 2 + Removing shake constraints from C10 L0 2 -- H32 L0 2 + Removing shake constraints from C9 L0 2 -- H31 L0 2 + Removing shake constraints from C8 L0 2 -- H30 L0 2 + Removing shake constraints from N5 L0 2 -- H29 L0 2 + Removing shake constraints from N4 L0 2 -- H43 L0 2 + Removing shake constraints from N4 L0 2 -- H28 L0 2 + Removing shake constraints from C1 L0 2 -- H25 L0 2 + Removing shake constraints from C1 L0 2 -- H26 L0 2 + Removing shake constraints from C1 L0 2 -- H27 L0 2 + Number of shake restraints removed: 38 + + Sum of charges for TI region 1 = 0.00001978 + Forcing neutrality... + + + Sum of charges for TI region 2 = -0.15102723 + Assuming uniform neutralizing plasma + +| Dynamic Memory, Types Used: +| Reals 2476819 +| Integers 2359000 + +| Nonbonded Pairs Initial Allocation: 7782362 + +| GPU memory information (estimate): +| KB of GPU memory in use: 240163 +| KB of CPU memory in use: 52663 + +-------------------------------------------------------------------------------- + 4. RESULTS +-------------------------------------------------------------------------------- + +| MC Barostat: Decreasing size of volume moves + +MBAR Energy analysis: +Energy at 0.0000 = -143953.8045 +Energy at 0.2500 = -143954.5926 +Energy at 0.5000 = -143955.3806 +Energy at 0.7500 = -143956.1687 +Energy at 1.0000 = -143956.9568 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 283.42 PRESS = 0.0 + Etot = -116854.0994 EKtot = 27099.7051 EPtot = -143953.8045 + BOND = 1181.9188 ANGLE = 3026.9722 DIHED = 4879.9464 + 1-4 NB = 1417.2238 1-4 EEL = 15998.2083 VDWAALS = 17414.5628 + EELEC = -187872.6369 EHBOND = 0.0000 RESTRAINT = 0.0000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 466310.1949 + Density = 1.0217 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 283.42 PRESS = 0.0 + Etot = -116854.0994 EKtot = 27099.7051 EPtot = -143953.8045 + BOND = 1181.9188 ANGLE = 3026.9722 DIHED = 4879.9464 + 1-4 NB = 1417.2238 1-4 EEL = 15998.2083 VDWAALS = 17414.5628 + EELEC = -187872.6369 EHBOND = 0.0000 RESTRAINT = 0.0000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 466310.1949 + Density = 1.0217 + ------------------------------------------------------------------------------ + + +MBAR Energy analysis: +Energy at 0.0000 = -140313.2833 +Energy at 0.2500 = -140314.1951 +Energy at 0.5000 = -140315.1068 +Energy at 0.7500 = -140316.0185 +Energy at 1.0000 = -140316.9303 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 294.61 PRESS = 0.0 + Etot = -112143.5528 EKtot = 28169.7305 EPtot = -140313.2833 + BOND = 1216.3564 ANGLE = 3036.6822 DIHED = 4924.3247 + 1-4 NB = 1412.0245 1-4 EEL = 15946.4724 VDWAALS = 15733.1940 + EELEC = -182582.3375 EHBOND = 0.0000 RESTRAINT = 0.0000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 464990.9295 + Density = 1.0246 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 294.61 PRESS = 0.0 + Etot = -112143.5528 EKtot = 28169.7305 EPtot = -140313.2833 + BOND = 1216.3564 ANGLE = 3036.6822 DIHED = 4924.3247 + 1-4 NB = 1412.0245 1-4 EEL = 15946.4724 VDWAALS = 15733.1940 + EELEC = -182582.3375 EHBOND = 0.0000 RESTRAINT = 0.0000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 464990.9295 + Density = 1.0246 + ------------------------------------------------------------------------------ + + +MBAR Energy analysis: +Energy at 0.0000 = -140313.2833 +Energy at 0.2500 = -140314.1951 +Energy at 0.5000 = -140315.1068 +Energy at 0.7500 = -140316.0185 +Energy at 1.0000 = -140316.9303 + ------------------------------------------------------------------------------ + + +-------------------------------------------------------------------------------- + 5. TIMINGS +-------------------------------------------------------------------------------- + +| NonSetup CPU Time in Major Routines: +| +| Routine Sec % +| ------------------------------ +| Nonbond 207.14 80.35 +| Bond 0.00 0.00 +| Angle 0.00 0.00 +| Dihedral 0.00 0.00 +| Shake 4.49 1.74 +| RunMD 44.23 17.16 +| Other 1.93 0.75 +| ------------------------------ +| Total 257.79 + +| PME Nonbond Pairlist CPU Time: +| +| Routine Sec % +| --------------------------------- +| Set Up Cit 0.00 0.00 +| Build List 0.00 0.00 +| --------------------------------- +| Total 0.00 0.00 + +| PME Direct Force CPU Time: +| +| Routine Sec % +| --------------------------------- +| NonBonded Calc 0.00 0.00 +| Exclude Masked 0.00 0.00 +| Other 0.42 0.16 +| --------------------------------- +| Total 0.42 0.16 + +| PME Reciprocal Force CPU Time: +| +| Routine Sec % +| --------------------------------- +| 1D bspline 0.00 0.00 +| Grid Charges 0.00 0.00 +| Scalar Sum 0.00 0.00 +| Gradient Sum 0.00 0.00 +| FFT 0.00 0.00 +| --------------------------------- +| Total 0.00 0.00 + +| Final Performance Info: +| ----------------------------------------------------- +| Average timings for last 36000 steps: +| Elapsed(s) = 18.58 Per Step(ms) = 0.52 +| ns/day = 334.81 seconds/ns = 258.06 +| +| Average timings for all steps: +| Elapsed(s) = 259.14 Per Step(ms) = 0.52 +| ns/day = 333.41 seconds/ns = 259.14 +| ----------------------------------------------------- + +| Setup CPU time: 0.90 seconds +| NonSetup CPU time: 257.79 seconds +| Total CPU time: 258.70 seconds 0.07 hours + +| Setup wall time: 1 seconds +| NonSetup wall time: 259 seconds +| Total wall time: 260 seconds 0.07 hours diff --git a/src/alchemtest/amber/files_to_check/no_dHdl_data_points.out.bz2 b/src/alchemtest/amber/files_to_check/no_dHdl_data_points.out.bz2 new file mode 100644 index 0000000000000000000000000000000000000000..bbca57d75ab181b41aa9b13c190ac2e895ca312e GIT binary patch literal 5333 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zF^Wsd5<3jN%i0RLc51dp{Qk7Ab(Ow-3Oz6sB?>mANplEND(?vU00yNXX-%L?t;~0m zzJ53A*T%saAb5;~OMRkZK~jyWDY;C@fv}wE5RWEJBol-aZId{BJmNV+a%VXjK8Mrc z=~L{E`sM$8MJM%Ac@yIb}grGbf}1#lIQ`!p*O2XsEF{X^j(qg zq6kR`VaTkE%rlI&fUD4|HjIfUG3AU+*yStDDPTS-63sUtFBMrX z;LA@*V&6HTgn}P!jqdj-zZ27Bv(=;pb)NUVN)$GVCf<92A@*TaE%sSlggL@ImE@-S z(HWCUnRn0}27QxVwD94{(C|a6yEa?Nl1*$RAJsY1aZ+uSy!0X#v83is4~6Y?Ov99V zx_0v*UKF?OnBUE=DMF1ubjti7NGjdbPn0h_vI^u3cH)MD$f5@6E}XK^wut!2u*R86 zG)^j(eWseyWg-ND<1<9?Qb}~r?D?Q< literal 0 HcmV?d00001 From 61f52880f1572d84f362ba1065de94fe6ac99c03 Mon Sep 17 00:00:00 2001 From: DrDomenicoMarson Date: Sat, 24 Sep 2022 18:48:01 +0200 Subject: [PATCH 02/23] removed .out not compressed file --- .../files_to_check/no_dHdl_data_points.out | 470 ------------------ 1 file changed, 470 deletions(-) delete mode 100644 src/alchemtest/amber/files_to_check/no_dHdl_data_points.out diff --git a/src/alchemtest/amber/files_to_check/no_dHdl_data_points.out b/src/alchemtest/amber/files_to_check/no_dHdl_data_points.out deleted file mode 100644 index ca1d3b0..0000000 --- a/src/alchemtest/amber/files_to_check/no_dHdl_data_points.out +++ /dev/null @@ -1,470 +0,0 @@ - - ------------------------------------------------------- - Amber 16 PMEMD 2016 - ------------------------------------------------------- - -| PMEMD implementation of SANDER, Release 16 - -| Run on 12/31/2017 at 13:28:12 - -| Executable path: /home/ballen/amber16mbar/bin/pmemd.cuda -| Working directory: /home/ballen/inputs_for_FEP/Bace_LE/free_energy_mbar/CAT-13d~CAT-17a/complex/decharge/0.00 -| Hostname: stxcompute018 - - [-O]verwriting output - -File Assignments: -| MDIN: ti.in -| MDOUT: ti-0.00.out -| INPCRD: heat-0.00.rst7 -| PARM: ti.parm7 -| RESTRT: ti-0.00.rst7 -| REFC: heat-0.00.rst7 -| MDVEL: mdvel -| MDEN: ti-0.00.en -| MDCRD: ti-0.00.nc -| MDINFO: ti-0.00.info -| MDFRC: mdfrc - - - Here is the input file: - -TI/FEP, NpT, decharge transformation - &cntrl - ! please adjust namelist parameters to your needs! - - ! parameters for general MD - imin = 0, nstlim = 500000, irest = 1, ntx = 5, dt = 0.002, - ntt = 3, temp0 = 298.0, gamma_ln = 2.0, ig = -1, - ntb = 2, - ntp = 1, barostat = 2, pres0 = 1.01325, taup = 2.0, - ntwe = 100, ntwx = 10000, ntpr = 1000, ntwr = 50000, ntave = 50000, - ioutfm = 1, iwrap = 1, ntxo = 2, - - ! parameters for alchemical free energy simulation - ntc = 2, ntf = 1, - noshakemask = ':1,2', - - icfe = 1, ifsc = 0, clambda = 0.00, scalpha = 0.5, scbeta = 12.0, - ifmbar = 1, mbar_lambda = 0.00 0.25 0.50 0.75 1.00, - mbar_states = 5, bar_intervall = 1000, ! ntpr = bar_intervall for alchemical - - timask1=':1', timask2=':2', -scmask1='', -scmask2='', - crgmask = ':2@H34', - / - &ewald - / - - -Note: ig = -1. Setting random seed to 196982 based on wallclock time in - microseconds. -| irandom = 1, using AMBER's internal random number generator (default). - -|--------------------- INFORMATION ---------------------- -| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. -| Version 16.0.0 -| -| 02/25/2016 -| -| Implementation by: -| Ross C. Walker (SDSC) -| Scott Le Grand (nVIDIA) -| -| Precision model in use: -| [SPFP] - Single Precision Forces, 64-bit Fixed Point -| Accumulation. (Default) -| -|-------------------------------------------------------- - -|----------------- CITATION INFORMATION ----------------- -| -| When publishing work that utilized the CUDA version -| of AMBER, please cite the following in addition to -| the regular AMBER citations: -| -| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan -| Poole; Scott Le Grand; Ross C. Walker "Routine -| microsecond molecular dynamics simulations with -| AMBER - Part II: Particle Mesh Ewald", J. Chem. -| Theory Comput., 2013, 9 (9), pp3878-3888, -| DOI: 10.1021/ct400314y. -| -| - Andreas W. Goetz; Mark J. Williamson; Dong Xu; -| Duncan Poole; Scott Le Grand; Ross C. Walker -| "Routine microsecond molecular dynamics simulations -| with AMBER - Part I: Generalized Born", J. Chem. -| Theory Comput., 2012, 8 (5), pp1542-1555. -| -| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker -| "SPFP: Speed without compromise - a mixed precision -| model for GPU accelerated molecular dynamics -| simulations.", Comp. Phys. Comm., 2013, 184 -| pp374-380, DOI: 10.1016/j.cpc.2012.09.022 -| -| When publishing work that utilized the CUDA version -| of TI, BAR, MBAR or FEP please cite the following -| in addition to the regular AMBER GPU citations: -| -| - Daniel J. Mermelstein; Charles Lin; Gard Nelson; -| Rachael Kretsch; J. Andrew McCammon;Ross C. Walker -| "Fast and Flexible GPU Accelerated Binding -| "Free Energy Calculations within the AMBER Molecular -| "Dynamics Package" J. Comp. Chem., 2017, in review. -| -| -|-------------------------------------------------------- - -|------------------- GPU DEVICE INFO -------------------- -| -| CUDA_VISIBLE_DEVICES: 0 -| CUDA Capable Devices Detected: 1 -| CUDA Device ID in use: 0 -| CUDA Device Name: GeForce GTX 1080 Ti -| CUDA Device Global Mem Size: 11172 MB -| CUDA Device Num Multiprocessors: 28 -| CUDA Device Core Freq: 1.58 GHz -| -|-------------------------------------------------------- - - -| Conditional Compilation Defines Used: -| PUBFFT -| BINTRAJ -| CUDA -| EMIL - -| Largest sphere to fit in unit cell has radius = 33.603 - -| New format PARM file being parsed. -| Version = 1.000 Date = 12/18/17 Time = 17:41:55 - -| Note: 1-4 EEL scale factors are being read from the topology file. - -| Note: 1-4 VDW scale factors are being read from the topology file. -| Duplicated 0 dihedrals - -| Duplicated 0 dihedrals - --------------------------------------------------------------------------------- - 1. RESOURCE USE: --------------------------------------------------------------------------------- - - getting box info from netcdf restart file - NATOM = 46594 NTYPES = 28 NBONH = 43476 MBONA = 3193 - NTHETH = 6829 MTHETA = 4351 NPHIH = 13982 MPHIA = 13700 - NHPARM = 0 NPARM = 0 NNB = 87745 NRES = 13889 - NBONA = 3193 NTHETA = 4351 NPHIA = 13700 NUMBND = 89 - NUMANG = 195 NPTRA = 203 NATYP = 50 NPHB = 1 - IFBOX = 1 NMXRS = 43 IFCAP = 0 NEXTRA = 0 - NCOPY = 0 - -| Coordinate Index Table dimensions: 19 14 17 -| Direct force subcell size = 4.6260 4.8005 4.6240 - - BOX TYPE: RECTILINEAR - --------------------------------------------------------------------------------- - 2. CONTROL DATA FOR THE RUN --------------------------------------------------------------------------------- - -L0 - -General flags: - imin = 0, nmropt = 0 - -Nature and format of input: - ntx = 5, irest = 1, ntrx = 1 - -Nature and format of output: - ntxo = 2, ntpr = 1000, ntrx = 1, ntwr = 50000 - iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 100 - ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 - -Potential function: - ntf = 1, ntb = 2, igb = 0, nsnb = 25 - ipol = 0, gbsa = 0, iesp = 0 - dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 - -Frozen or restrained atoms: - ibelly = 0, ntr = 0 - -Molecular dynamics: - nstlim = 500000, nscm = 1000, nrespa = 1 - t = 0.00000, dt = 0.00200, vlimit = -1.00000 - -Langevin dynamics temperature regulation: - ig = 196982 - temp0 = 298.00000, tempi = 0.00000, gamma_ln= 2.00000 - -Pressure regulation: - ntp = 1 - pres0 = 1.01325, comp = 44.60000, taup = 2.00000 - Monte-Carlo Barostat: - mcbarint = 100 - -SHAKE: - ntc = 2, jfastw = 0 - tol = 0.00001 - -Free energy options: - icfe = 1, ifsc = 0, klambda = 1 - clambda = 0.0000, scalpha = 0.5000, scbeta = 12.0000 - sceeorder = 2 - dynlmb = 0.0000 logdvdl = 0 - -FEP MBAR options: - ifmbar = 1, bar_intervall = 1000 - mbar_states = 5 - -| Intermolecular bonds treatment: -| no_intermolecular_bonds = 1 - -| Energy averages sample interval: -| ene_avg_sampling = 1 - -Ewald parameters: - verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 - vdwmeth = 1, eedmeth = 1, netfrc = 1 - Box X = 87.894 Box Y = 67.207 Box Z = 78.608 - Alpha = 90.000 Beta = 90.000 Gamma = 90.000 - NFFT1 = 96 NFFT2 = 64 NFFT3 = 80 - Cutoff= 8.000 Tol =0.100E-04 - Ewald Coefficient = 0.34864 - Interpolation order = 4 - TI Mask 1 :1; matches 43 atoms - TI Mask 2 :2; matches 43 atoms - TI region 1: 46551 atoms - TI region 2: 46551 atoms -Removing charge of 0.1510 from atom 86 -Total charge of 0.15104700 removed from 1 atoms - - MBAR - lambda values considered: - 5 total: 0.0000 0.2500 0.5000 0.7500 1.0000 - Extra energies will be computed 500 times. - Checking for mismatched coordinates. - Noshake mask :1,2; matches 86 atoms. -| MONTE CARLO BAROSTAT IMPORTANT NOTE: -| The Monte-Carlo barostat does not require the virial to adjust the system volume. -| Since it is an expensive calculation, it is skipped for efficiency. A side-effect -| is that the reported pressure is always 0 because it is not calculated. - --------------------------------------------------------------------------------- - 3. ATOMIC COORDINATES AND VELOCITIES --------------------------------------------------------------------------------- - -L0 - begin time read from input coords = 20.000 ps - - - Number of triangulated 3-point waters found: 13488 - Removing shake constraints from C22 L0 1 -- H41 L0 1 - Removing shake constraints from C22 L0 1 -- H42 L0 1 - Removing shake constraints from C21 L0 1 -- H39 L0 1 - Removing shake constraints from C21 L0 1 -- H40 L0 1 - Removing shake constraints from C20 L0 1 -- H38 L0 1 - Removing shake constraints from C19 L0 1 -- H37 L0 1 - Removing shake constraints from C18 L0 1 -- H36 L0 1 - Removing shake constraints from C15 L0 1 -- H35 L0 1 - Removing shake constraints from C14 L0 1 -- H34 L0 1 - Removing shake constraints from C13 L0 1 -- H33 L0 1 - Removing shake constraints from C10 L0 1 -- H32 L0 1 - Removing shake constraints from C9 L0 1 -- H31 L0 1 - Removing shake constraints from C8 L0 1 -- H30 L0 1 - Removing shake constraints from N5 L0 1 -- H29 L0 1 - Removing shake constraints from N4 L0 1 -- H43 L0 1 - Removing shake constraints from N4 L0 1 -- H28 L0 1 - Removing shake constraints from C1 L0 1 -- H25 L0 1 - Removing shake constraints from C1 L0 1 -- H26 L0 1 - Removing shake constraints from C1 L0 1 -- H27 L0 1 - Removing shake constraints from C22 L0 2 -- H41 L0 2 - Removing shake constraints from C22 L0 2 -- H42 L0 2 - Removing shake constraints from C21 L0 2 -- H39 L0 2 - Removing shake constraints from C21 L0 2 -- H40 L0 2 - Removing shake constraints from C20 L0 2 -- H38 L0 2 - Removing shake constraints from C19 L0 2 -- H37 L0 2 - Removing shake constraints from C18 L0 2 -- H36 L0 2 - Removing shake constraints from C15 L0 2 -- H35 L0 2 - Removing shake constraints from C14 L0 2 -- H34 L0 2 - Removing shake constraints from C13 L0 2 -- H33 L0 2 - Removing shake constraints from C10 L0 2 -- H32 L0 2 - Removing shake constraints from C9 L0 2 -- H31 L0 2 - Removing shake constraints from C8 L0 2 -- H30 L0 2 - Removing shake constraints from N5 L0 2 -- H29 L0 2 - Removing shake constraints from N4 L0 2 -- H43 L0 2 - Removing shake constraints from N4 L0 2 -- H28 L0 2 - Removing shake constraints from C1 L0 2 -- H25 L0 2 - Removing shake constraints from C1 L0 2 -- H26 L0 2 - Removing shake constraints from C1 L0 2 -- H27 L0 2 - Number of shake restraints removed: 38 - - Sum of charges for TI region 1 = 0.00001978 - Forcing neutrality... - - - Sum of charges for TI region 2 = -0.15102723 - Assuming uniform neutralizing plasma - -| Dynamic Memory, Types Used: -| Reals 2476819 -| Integers 2359000 - -| Nonbonded Pairs Initial Allocation: 7782362 - -| GPU memory information (estimate): -| KB of GPU memory in use: 240163 -| KB of CPU memory in use: 52663 - --------------------------------------------------------------------------------- - 4. RESULTS --------------------------------------------------------------------------------- - -| MC Barostat: Decreasing size of volume moves - -MBAR Energy analysis: -Energy at 0.0000 = -143953.8045 -Energy at 0.2500 = -143954.5926 -Energy at 0.5000 = -143955.3806 -Energy at 0.7500 = -143956.1687 -Energy at 1.0000 = -143956.9568 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 283.42 PRESS = 0.0 - Etot = -116854.0994 EKtot = 27099.7051 EPtot = -143953.8045 - BOND = 1181.9188 ANGLE = 3026.9722 DIHED = 4879.9464 - 1-4 NB = 1417.2238 1-4 EEL = 15998.2083 VDWAALS = 17414.5628 - EELEC = -187872.6369 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 466310.1949 - Density = 1.0217 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 283.42 PRESS = 0.0 - Etot = -116854.0994 EKtot = 27099.7051 EPtot = -143953.8045 - BOND = 1181.9188 ANGLE = 3026.9722 DIHED = 4879.9464 - 1-4 NB = 1417.2238 1-4 EEL = 15998.2083 VDWAALS = 17414.5628 - EELEC = -187872.6369 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 466310.1949 - Density = 1.0217 - ------------------------------------------------------------------------------ - - -MBAR Energy analysis: -Energy at 0.0000 = -140313.2833 -Energy at 0.2500 = -140314.1951 -Energy at 0.5000 = -140315.1068 -Energy at 0.7500 = -140316.0185 -Energy at 1.0000 = -140316.9303 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 294.61 PRESS = 0.0 - Etot = -112143.5528 EKtot = 28169.7305 EPtot = -140313.2833 - BOND = 1216.3564 ANGLE = 3036.6822 DIHED = 4924.3247 - 1-4 NB = 1412.0245 1-4 EEL = 15946.4724 VDWAALS = 15733.1940 - EELEC = -182582.3375 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 464990.9295 - Density = 1.0246 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 294.61 PRESS = 0.0 - Etot = -112143.5528 EKtot = 28169.7305 EPtot = -140313.2833 - BOND = 1216.3564 ANGLE = 3036.6822 DIHED = 4924.3247 - 1-4 NB = 1412.0245 1-4 EEL = 15946.4724 VDWAALS = 15733.1940 - EELEC = -182582.3375 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 464990.9295 - Density = 1.0246 - ------------------------------------------------------------------------------ - - -MBAR Energy analysis: -Energy at 0.0000 = -140313.2833 -Energy at 0.2500 = -140314.1951 -Energy at 0.5000 = -140315.1068 -Energy at 0.7500 = -140316.0185 -Energy at 1.0000 = -140316.9303 - ------------------------------------------------------------------------------ - - --------------------------------------------------------------------------------- - 5. TIMINGS --------------------------------------------------------------------------------- - -| NonSetup CPU Time in Major Routines: -| -| Routine Sec % -| ------------------------------ -| Nonbond 207.14 80.35 -| Bond 0.00 0.00 -| Angle 0.00 0.00 -| Dihedral 0.00 0.00 -| Shake 4.49 1.74 -| RunMD 44.23 17.16 -| Other 1.93 0.75 -| ------------------------------ -| Total 257.79 - -| PME Nonbond Pairlist CPU Time: -| -| Routine Sec % -| --------------------------------- -| Set Up Cit 0.00 0.00 -| Build List 0.00 0.00 -| --------------------------------- -| Total 0.00 0.00 - -| PME Direct Force CPU Time: -| -| Routine Sec % -| --------------------------------- -| NonBonded Calc 0.00 0.00 -| Exclude Masked 0.00 0.00 -| Other 0.42 0.16 -| --------------------------------- -| Total 0.42 0.16 - -| PME Reciprocal Force CPU Time: -| -| Routine Sec % -| --------------------------------- -| 1D bspline 0.00 0.00 -| Grid Charges 0.00 0.00 -| Scalar Sum 0.00 0.00 -| Gradient Sum 0.00 0.00 -| FFT 0.00 0.00 -| --------------------------------- -| Total 0.00 0.00 - -| Final Performance Info: -| ----------------------------------------------------- -| Average timings for last 36000 steps: -| Elapsed(s) = 18.58 Per Step(ms) = 0.52 -| ns/day = 334.81 seconds/ns = 258.06 -| -| Average timings for all steps: -| Elapsed(s) = 259.14 Per Step(ms) = 0.52 -| ns/day = 333.41 seconds/ns = 259.14 -| ----------------------------------------------------- - -| Setup CPU time: 0.90 seconds -| NonSetup CPU time: 257.79 seconds -| Total CPU time: 258.70 seconds 0.07 hours - -| Setup wall time: 1 seconds -| NonSetup wall time: 259 seconds -| Total wall time: 260 seconds 0.07 hours From 819b2ad9c06a817c7fdef95850250d328bec3284 Mon Sep 17 00:00:00 2001 From: DrDomenicoMarson Date: Sun, 25 Sep 2022 23:49:49 +0200 Subject: [PATCH 03/23] created the load_testfile function --- docs/amber.rst | 8 +- src/alchemtest/amber/__init__.py | 3 +- src/alchemtest/amber/access.py | 31 +- .../no_dHdl_data_points.out.bz2 | Bin 5333 -> 0 bytes .../amber/files_to_check/none_in_mbar.out.bz2 | Bin 5374 -> 0 bytes .../files_to_check/not_finished_run.out.bz2 | Bin 5269 -> 0 bytes src/alchemtest/amber/invalidfiles/descr.rst | 14 - .../amber/invalidfiles/invalid-case-1.out.bz2 | Bin 79 -> 0 bytes .../amber/invalidfiles/invalid-case-2.out.bz2 | Bin 45269 -> 0 bytes .../amber/invalidfiles/invalid-case-3.out.bz2 | Bin 46570 -> 0 bytes .../amber/invalidfiles/invalid-case-4.out.bz2 | Bin 46235 -> 0 bytes .../amber/invalidfiles/invalid-case-5.out.bz2 | Bin 45686 -> 0 bytes .../amber/invalidfiles/invalid-case-6.out.bz2 | Bin 3766 -> 0 bytes src/alchemtest/amber/testfiles/descr.rst | 2 + .../testfiles/no_atomic_section.descr.rst | 1 + .../amber/testfiles/no_atomic_section.out | 346 +++++++++++++ .../amber/testfiles/no_control_data.descr.rst | 1 + .../amber/testfiles/no_control_data.out | 231 +++++++++ .../no_dHdl_data_points.descr.rst | 0 .../amber/testfiles/no_dHdl_data_points.out | 470 +++++++++++++++++ .../testfiles/no_free_energy_info.descr.rst | 1 + .../amber/testfiles/no_free_energy_info.out | 416 +++++++++++++++ .../testfiles/no_results_section.descr.rst | 305 +++++++++++ .../amber/testfiles/no_results_section.out | 1 + .../amber/testfiles/no_temp0_setted.descr.rst | 1 + .../amber/testfiles/no_temp0_setted.out | 445 ++++++++++++++++ .../amber/testfiles/no_useful_data.descr.rst | 1 + .../amber/testfiles/no_useful_data.out | 4 + .../none_in_mbar.descr.rst | 0 .../amber/testfiles/none_in_mbar.out | 475 +++++++++++++++++ .../not_finished_run.descr.rst | 0 .../amber/testfiles/not_finished_run.out | 484 ++++++++++++++++++ 32 files changed, 3193 insertions(+), 47 deletions(-) delete mode 100644 src/alchemtest/amber/files_to_check/no_dHdl_data_points.out.bz2 delete mode 100644 src/alchemtest/amber/files_to_check/none_in_mbar.out.bz2 delete mode 100644 src/alchemtest/amber/files_to_check/not_finished_run.out.bz2 delete mode 100644 src/alchemtest/amber/invalidfiles/descr.rst delete mode 100644 src/alchemtest/amber/invalidfiles/invalid-case-1.out.bz2 delete mode 100644 src/alchemtest/amber/invalidfiles/invalid-case-2.out.bz2 delete mode 100644 src/alchemtest/amber/invalidfiles/invalid-case-3.out.bz2 delete mode 100644 src/alchemtest/amber/invalidfiles/invalid-case-4.out.bz2 delete mode 100644 src/alchemtest/amber/invalidfiles/invalid-case-5.out.bz2 delete mode 100644 src/alchemtest/amber/invalidfiles/invalid-case-6.out.bz2 create mode 100644 src/alchemtest/amber/testfiles/descr.rst create mode 100644 src/alchemtest/amber/testfiles/no_atomic_section.descr.rst create mode 100644 src/alchemtest/amber/testfiles/no_atomic_section.out create mode 100644 src/alchemtest/amber/testfiles/no_control_data.descr.rst create mode 100644 src/alchemtest/amber/testfiles/no_control_data.out rename src/alchemtest/amber/{files_to_check => testfiles}/no_dHdl_data_points.descr.rst (100%) create mode 100644 src/alchemtest/amber/testfiles/no_dHdl_data_points.out create mode 100644 src/alchemtest/amber/testfiles/no_free_energy_info.descr.rst create mode 100644 src/alchemtest/amber/testfiles/no_free_energy_info.out create mode 100644 src/alchemtest/amber/testfiles/no_results_section.descr.rst create mode 100644 src/alchemtest/amber/testfiles/no_results_section.out create mode 100644 src/alchemtest/amber/testfiles/no_temp0_setted.descr.rst create mode 100644 src/alchemtest/amber/testfiles/no_temp0_setted.out create mode 100644 src/alchemtest/amber/testfiles/no_useful_data.descr.rst create mode 100644 src/alchemtest/amber/testfiles/no_useful_data.out rename src/alchemtest/amber/{files_to_check => testfiles}/none_in_mbar.descr.rst (100%) create mode 100644 src/alchemtest/amber/testfiles/none_in_mbar.out rename src/alchemtest/amber/{files_to_check => testfiles}/not_finished_run.descr.rst (100%) create mode 100644 src/alchemtest/amber/testfiles/not_finished_run.out diff --git a/docs/amber.rst b/docs/amber.rst index 2fdbd2f..10627cc 100644 --- a/docs/amber.rst +++ b/docs/amber.rst @@ -18,7 +18,7 @@ They can be accessed using the following accessor functions: load_bace_improper load_bace_example load_simplesolvated - load_invalidfiles + load_testfile .. _amber_bace_improper: @@ -42,8 +42,8 @@ They can be accessed using the following accessor functions: .. autofunction:: alchemtest.amber.load_simplesolvated -.. _amber_invalidfiles: +.. _load_testfile: -.. include:: ../src/alchemtest/amber/invalidfiles/descr.rst +.. include:: ../src/alchemtest/amber/testfiles/descr.rst -.. autofunction:: alchemtest.amber.load_invalidfiles +.. autofunction:: alchemtest.amber.load_testfile diff --git a/src/alchemtest/amber/__init__.py b/src/alchemtest/amber/__init__.py index e63108f..4779e67 100644 --- a/src/alchemtest/amber/__init__.py +++ b/src/alchemtest/amber/__init__.py @@ -5,5 +5,4 @@ from .access import load_bace_improper from .access import load_bace_example from .access import load_simplesolvated -from .access import load_invalidfiles -from .access import load_file_to_check +from .access import load_testfile diff --git a/src/alchemtest/amber/access.py b/src/alchemtest/amber/access.py index f4c3845..716459d 100644 --- a/src/alchemtest/amber/access.py +++ b/src/alchemtest/amber/access.py @@ -85,31 +85,8 @@ def load_simplesolvated(): DESCR=fdescr) -def load_invalidfiles(): - """Load the invalid files. - - Returns - ------- - data : Bunch - Dictionary-like object, the interesting attributes are: - - - 'data' : the example of invalid data files - - 'DESCR': the full description of the dataset - - """ - - module_path = dirname(__file__) - data = [glob(join(module_path, 'invalidfiles/*.out.bz2'))] - - with open(join(module_path, 'invalidfiles', 'descr.rst')) as rst_file: - fdescr = rst_file.read() - - return Bunch(data=data, - DESCR=fdescr) - - -def load_file_to_check(filename): - """Load a single file to be checked. +def load_testfile(filename): + """Load a single file to be tested. Returns ------- @@ -122,9 +99,9 @@ def load_file_to_check(filename): """ module_path = dirname(__file__) - data = join(module_path, 'files_to_check', f'{filename}.out.bz2') + data = join(module_path, 'testfiles', f'{filename}.out') - with open(join(module_path, 'files_to_check', f'{filename}.descr.rst')) as rst_file: + with open(join(module_path, 'testfiles', f'{filename}.descr.rst')) as rst_file: fdescr = rst_file.read() return Bunch(data=data, diff --git a/src/alchemtest/amber/files_to_check/no_dHdl_data_points.out.bz2 b/src/alchemtest/amber/files_to_check/no_dHdl_data_points.out.bz2 deleted file mode 100644 index bbca57d75ab181b41aa9b13c190ac2e895ca312e..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 5333 zcmV;`6e{aNT4*^jL0KkKS$hgqg8&)yf0Y0K^wM+p|N4Lb-}?Xm|Mdg_00ICAU>AQa z=5@1e-MgEsvfArLj@=yYZtmTOT`B+y2OK-4It@0@b2{65oa=3{i+0kqU6i+Qs7FL4 z2oMM{4JMg1nNJNGRP{d+Pts*JQ`FPcGBQ0t(?(BCAU2>S1OQ2(5NMS3J*bb>8V90e 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z6($(73gMnA^9z<_C>en)Sm#uAG)biEm8N3IG}YZGYeONePdkwAi{~*(JFJmG)B!<7 zAVSPDEUUtT6p2O8PdpRL>b*h}aViQ*IkoE(sIo3TaaDFm92((_oRB>e#w(H_p%kcb z8wj*(y(!Uzvqa{0FLPoE7okEAZBGu@ g1+)aA{S@t&F6X5nRmczkoxk|Ik}1N3f$mcDs8K5ghX4Qo diff --git a/src/alchemtest/amber/testfiles/descr.rst b/src/alchemtest/amber/testfiles/descr.rst new file mode 100644 index 0000000..2c0d0f0 --- /dev/null +++ b/src/alchemtest/amber/testfiles/descr.rst @@ -0,0 +1,2 @@ +Amber: a collection of files used to test specific part of the amber parser. +============================================== diff --git a/src/alchemtest/amber/testfiles/no_atomic_section.descr.rst b/src/alchemtest/amber/testfiles/no_atomic_section.descr.rst new file mode 100644 index 0000000..c2ec6f0 --- /dev/null +++ b/src/alchemtest/amber/testfiles/no_atomic_section.descr.rst @@ -0,0 +1 @@ +File without the ATOMIC section \ No newline at end of file diff --git a/src/alchemtest/amber/testfiles/no_atomic_section.out b/src/alchemtest/amber/testfiles/no_atomic_section.out new file mode 100644 index 0000000..9abfcc7 --- /dev/null +++ b/src/alchemtest/amber/testfiles/no_atomic_section.out @@ -0,0 +1,346 @@ + + ------------------------------------------------------- + Amber 16 PMEMD 2016 + ------------------------------------------------------- + +| PMEMD implementation of SANDER, Release 16 + +| Run on 09/25/2017 at 15:27:20 + +| Executable path: /software/amber16_latest_patched/bin/pmemd.cuda +| Working directory: /free_energy/17124-1~18637-1/solvated/charge/0.00 +| Hostname: stxcompute013 + + [-O]verwriting output + +File Assignments: +| MDIN: ti.in +| MDOUT: ti-0.00.out +| INPCRD: heat-0.00.rst7 +| PARM: ti.parm7 +| RESTRT: ti-0.00.rst7 +| REFC: heat-0.00.rst7 +| MDVEL: mdvel +| MDEN: ti-0.00.en +| MDCRD: ti-0.00.nc +| MDINFO: ti-0.00.info +| MDFRC: mdfrc + + + Here is the input file: + +TI/FEP, NpT, charge transformation + &cntrl + ! please adjust namelist parameters to your needs! + + ! parameters for general MD + imin = 0, nstlim = 500000, irest = 1, ntx = 5, dt = 0.002, + ntt = 3, temp0 = 298.0, gamma_ln = 2.0, ig = -1, + ntb = 2, + ntp = 1, barostat = 2, pres0 = 1.01325, taup = 2.0, + ntwe = 1000, ntwx = 10000, ntpr = 1000, ntwr = 50000, ntave = 50000, + ioutfm = 1, iwrap = 1, ntxo = 2, + + ! parameters for alchemical free energy simulation + ntc = 2, ntf = 1, + noshakemask = ':1,2', + + icfe = 1, ifsc = 0, clambda = 0.00, scalpha = 0.5, scbeta = 12.0, + ifmbar = 0, bar_intervall = 500, bar_l_min = 0.0, bar_l_max = 1.0, + bar_l_incr = 0.1, ! ntpr = bar_intervall for alchemical analysis tool + + timask1=':1', timask2=':2', +scmask1='', +scmask2='', + crgmask = '', + / + &ewald + / + + +Note: ig = -1. Setting random seed to 914176 based on wallclock time in + microseconds. +| irandom = 1, using AMBER's internal random number generator (default). + +|--------------------- INFORMATION ---------------------- +| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. +| Version 16.0.0 +| +| 02/25/2016 +| +| Implementation by: +| Ross C. Walker (SDSC) +| Scott Le Grand (nVIDIA) +| +| Precision model in use: +| [SPFP] - Single Precision Forces, 64-bit Fixed Point +| Accumulation. (Default) +| +|-------------------------------------------------------- + +|----------------- CITATION INFORMATION ----------------- +| +| When publishing work that utilized the CUDA version +| of AMBER, please cite the following in addition to +| the regular AMBER citations: +| +| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan +| Poole; Scott Le Grand; Ross C. Walker "Routine +| microsecond molecular dynamics simulations with +| AMBER - Part II: Particle Mesh Ewald", J. Chem. +| Theory Comput., 2013, 9 (9), pp3878-3888, +| DOI: 10.1021/ct400314y. +| +| - Andreas W. Goetz; Mark J. Williamson; Dong Xu; +| Duncan Poole; Scott Le Grand; Ross C. Walker +| "Routine microsecond molecular dynamics simulations +| with AMBER - Part I: Generalized Born", J. Chem. +| Theory Comput., 2012, 8 (5), pp1542-1555. +| +| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker +| "SPFP: Speed without compromise - a mixed precision +| model for GPU accelerated molecular dynamics +| simulations.", Comp. Phys. Comm., 2013, 184 +| pp374-380, DOI: 10.1016/j.cpc.2012.09.022 +| +|-------------------------------------------------------- + +|------------------- GPU DEVICE INFO -------------------- +| +| CUDA_VISIBLE_DEVICES: 2 +| CUDA Capable Devices Detected: 1 +| CUDA Device ID in use: 0 +| CUDA Device Name: GeForce GTX 1080 Ti +| CUDA Device Global Mem Size: 11172 MB +| CUDA Device Num Multiprocessors: 28 +| CUDA Device Core Freq: 1.58 GHz +| +|-------------------------------------------------------- + + +| Conditional Compilation Defines Used: +| PUBFFT +| BINTRAJ +| CUDA +| EMIL + +| Largest sphere to fit in unit cell has radius = 17.062 + +| New format PARM file being parsed. +| Version = 1.000 Date = 09/25/17 Time = 14:56:00 + +| Note: 1-4 EEL scale factors are being read from the topology file. + +| Note: 1-4 VDW scale factors are being read from the topology file. +| Duplicated 0 dihedrals + +| Duplicated 0 dihedrals + +-------------------------------------------------------------------------------- + 1. RESOURCE USE: +-------------------------------------------------------------------------------- + + getting box info from netcdf restart file + NATOM = 5986 NTYPES = 15 NBONH = 5926 MBONA = 62 + NTHETH = 94 MTHETA = 84 NPHIH = 149 MPHIA = 130 + NHPARM = 0 NPARM = 0 NNB = 8354 NRES = 1962 + NBONA = 62 NTHETA = 84 NPHIA = 130 NUMBND = 20 + NUMANG = 30 NPTRA = 21 NATYP = 16 NPHB = 1 + IFBOX = 1 NMXRS = 53 IFCAP = 0 NEXTRA = 0 + NCOPY = 0 + +| Coordinate Index Table dimensions: 9 9 7 +| Direct force subcell size = 4.5418 4.7790 4.8749 + + BOX TYPE: RECTILINEAR + +-------------------------------------------------------------------------------- + 2. CONTROL DATA FOR THE RUN +-------------------------------------------------------------------------------- + +INT + +General flags: + imin = 0, nmropt = 0 + +Nature and format of input: + ntx = 5, irest = 1, ntrx = 1 + +Nature and format of output: + ntxo = 2, ntpr = 1000, ntrx = 1, ntwr = 50000 + iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 1000 + ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 + +Potential function: + ntf = 1, ntb = 2, igb = 0, nsnb = 25 + ipol = 0, gbsa = 0, iesp = 0 + dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 + +Frozen or restrained atoms: + ibelly = 0, ntr = 0 + +Molecular dynamics: + nstlim = 500000, nscm = 1000, nrespa = 1 + t = 0.00000, dt = 0.00200, vlimit = -1.00000 + +Langevin dynamics temperature regulation: + ig = 914176 + temp0 = 298.00000, tempi = 0.00000, gamma_ln= 2.00000 + +Pressure regulation: + ntp = 1 + pres0 = 1.01325, comp = 44.60000, taup = 2.00000 + Monte-Carlo Barostat: + mcbarint = 100 + +SHAKE: + ntc = 2, jfastw = 0 + tol = 0.00001 + +Free energy options: + icfe = 1, ifsc = 0, klambda = 1 + clambda = 0.0000, scalpha = 0.5000, scbeta = 12.0000 + sceeorder = 2 + dynlmb = 0.0000 logdvdl = 0 + +| Intermolecular bonds treatment: +| no_intermolecular_bonds = 1 + +| Energy averages sample interval: +| ene_avg_sampling = 1 + +Ewald parameters: + verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 + vdwmeth = 1, eedmeth = 1, netfrc = 1 + Box X = 40.877 Box Y = 43.011 Box Z = 34.124 + Alpha = 90.000 Beta = 90.000 Gamma = 90.000 + NFFT1 = 48 NFFT2 = 48 NFFT3 = 36 + Cutoff= 8.000 Tol =0.100E-04 + Ewald Coefficient = 0.34864 + Interpolation order = 4 + TI Mask 1 :1; matches 53 atoms + TI Mask 2 :2; matches 53 atoms + TI region 1: 5933 atoms + TI region 2: 5933 atoms + Checking for mismatched coordinates. + Noshake mask :1,2; matches 106 atoms. +| MONTE CARLO BAROSTAT IMPORTANT NOTE: +| The Monte-Carlo barostat does not require the virial to adjust the system volume. +| Since it is an expensive calculation, it is skipped for efficiency. A side-effect +| is that the reported pressure is always 0 because it is not calculated. + +-------------------------------------------------------------------------------- + 4. RESULTS +-------------------------------------------------------------------------------- + + --------------------------------------------------- + APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION + using 5000.0 points per unit in tabled values + TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff +| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 +| CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960 + --------------------------------------------------- +|--------------------------------------------------- +| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION +| with 50.0 points per unit in tabled values +| Relative Error Limit not exceeded for r .gt. 2.47 +| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION +| with 50.0 points per unit in tabled values +| Relative Error Limit not exceeded for r .gt. 2.89 +|--------------------------------------------------- + +| TI region 1 + + + NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 282.57 PRESS = 0.0 + Etot = -16242.4953 EKtot = 3352.8884 EPtot = -19595.3837 + BOND = 20.2632 ANGLE = 23.4064 DIHED = 22.6658 + 1-4 NB = 13.3233 1-4 EEL = -636.1843 VDWAALS = 3034.6072 + EELEC = -22073.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60747.2943 + Density = 0.9766 + DV/DL = -46.0753 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 282.57 PRESS = 0.0 + Etot = -16242.4951 EKtot = 3352.8887 EPtot = -19595.3837 + BOND = 20.2632 ANGLE = 23.4064 DIHED = 22.6658 + 1-4 NB = 13.3233 1-4 EEL = -636.1843 VDWAALS = 3034.6072 + EELEC = -22073.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60747.2943 + Density = 0.9766 + DV/DL = -46.0753 + ------------------------------------------------------------------------------ + + +-------------------------------------------------------------------------------- + 5. TIMINGS +-------------------------------------------------------------------------------- + +| NonSetup CPU Time in Major Routines: +| +| Routine Sec % +| ------------------------------ +| Nonbond 207.14 80.35 +| Bond 0.00 0.00 +| Angle 0.00 0.00 +| Dihedral 0.00 0.00 +| Shake 4.49 1.74 +| RunMD 44.23 17.16 +| Other 1.93 0.75 +| ------------------------------ +| Total 257.79 + +| PME Nonbond Pairlist CPU Time: +| +| Routine Sec % +| --------------------------------- +| Set Up Cit 0.00 0.00 +| Build List 0.00 0.00 +| --------------------------------- +| Total 0.00 0.00 + +| PME Direct Force CPU Time: +| +| Routine Sec % +| --------------------------------- +| NonBonded Calc 0.00 0.00 +| Exclude Masked 0.00 0.00 +| Other 0.42 0.16 +| --------------------------------- +| Total 0.42 0.16 + +| PME Reciprocal Force CPU Time: +| +| Routine Sec % +| --------------------------------- +| 1D bspline 0.00 0.00 +| Grid Charges 0.00 0.00 +| Scalar Sum 0.00 0.00 +| Gradient Sum 0.00 0.00 +| FFT 0.00 0.00 +| --------------------------------- +| Total 0.00 0.00 + +| Final Performance Info: +| ----------------------------------------------------- +| Average timings for last 36000 steps: +| Elapsed(s) = 18.58 Per Step(ms) = 0.52 +| ns/day = 334.81 seconds/ns = 258.06 +| +| Average timings for all steps: +| Elapsed(s) = 259.14 Per Step(ms) = 0.52 +| ns/day = 333.41 seconds/ns = 259.14 +| ----------------------------------------------------- + +| Setup CPU time: 0.90 seconds +| NonSetup CPU time: 257.79 seconds +| Total CPU time: 258.70 seconds 0.07 hours + +| Setup wall time: 1 seconds +| NonSetup wall time: 259 seconds +| Total wall time: 260 seconds 0.07 hours diff --git a/src/alchemtest/amber/testfiles/no_control_data.descr.rst b/src/alchemtest/amber/testfiles/no_control_data.descr.rst new file mode 100644 index 0000000..d7e5348 --- /dev/null +++ b/src/alchemtest/amber/testfiles/no_control_data.descr.rst @@ -0,0 +1 @@ +File without the '2. CONTROL DATA FOR ' section \ No newline at end of file diff --git a/src/alchemtest/amber/testfiles/no_control_data.out b/src/alchemtest/amber/testfiles/no_control_data.out new file mode 100644 index 0000000..3cbf8b6 --- /dev/null +++ b/src/alchemtest/amber/testfiles/no_control_data.out @@ -0,0 +1,231 @@ + + ------------------------------------------------------- + Amber 16 PMEMD 2016 + ------------------------------------------------------- + +| PMEMD implementation of SANDER, Release 16 + +| Run on 09/25/2017 at 15:27:20 + +| Executable path: /software/amber16_latest_patched/bin/pmemd.cuda +| Working directory: /free_energy/17124-1~18637-1/solvated/charge/0.00 +| Hostname: stxcompute013 + + [-O]verwriting output + +File Assignments: +| MDIN: ti.in +| MDOUT: ti-0.00.out +| INPCRD: heat-0.00.rst7 +| PARM: ti.parm7 +| RESTRT: ti-0.00.rst7 +| REFC: heat-0.00.rst7 +| MDVEL: mdvel +| MDEN: ti-0.00.en +| MDCRD: ti-0.00.nc +| MDINFO: ti-0.00.info +| MDFRC: mdfrc + + + Here is the input file: + +TI/FEP, NpT, charge transformation + &cntrl + ! please adjust namelist parameters to your needs! + + ! parameters for general MD + imin = 0, nstlim = 500000, irest = 1, ntx = 5, dt = 0.002, + ntt = 3, temp0 = 298.0, gamma_ln = 2.0, ig = -1, + ntb = 2, + ntp = 1, barostat = 2, pres0 = 1.01325, taup = 2.0, + ntwe = 1000, ntwx = 10000, ntpr = 1000, ntwr = 50000, ntave = 50000, + ioutfm = 1, iwrap = 1, ntxo = 2, + + ! parameters for alchemical free energy simulation + ntc = 2, ntf = 1, + noshakemask = ':1,2', + + icfe = 1, ifsc = 0, clambda = 0.00, scalpha = 0.5, scbeta = 12.0, + ifmbar = 0, bar_intervall = 500, bar_l_min = 0.0, bar_l_max = 1.0, + bar_l_incr = 0.1, ! ntpr = bar_intervall for alchemical analysis tool + + timask1=':1', timask2=':2', +scmask1='', +scmask2='', + crgmask = '', + / + &ewald + / + + +Note: ig = -1. Setting random seed to 914176 based on wallclock time in + microseconds. +| irandom = 1, using AMBER's internal random number generator (default). + +|--------------------- INFORMATION ---------------------- +| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. +| Version 16.0.0 +| +| 02/25/2016 +| +| Implementation by: +| Ross C. Walker (SDSC) +| Scott Le Grand (nVIDIA) +| +| Precision model in use: +| [SPFP] - Single Precision Forces, 64-bit Fixed Point +| Accumulation. (Default) +| +|-------------------------------------------------------- + +|----------------- CITATION INFORMATION ----------------- +| +| When publishing work that utilized the CUDA version +| of AMBER, please cite the following in addition to +| the regular AMBER citations: +| +| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan +| Poole; Scott Le Grand; Ross C. Walker "Routine +| microsecond molecular dynamics simulations with +| AMBER - Part II: Particle Mesh Ewald", J. Chem. +| Theory Comput., 2013, 9 (9), pp3878-3888, +| DOI: 10.1021/ct400314y. +| +| - Andreas W. Goetz; Mark J. Williamson; Dong Xu; +| Duncan Poole; Scott Le Grand; Ross C. Walker +| "Routine microsecond molecular dynamics simulations +| with AMBER - Part I: Generalized Born", J. Chem. +| Theory Comput., 2012, 8 (5), pp1542-1555. +| +| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker +| "SPFP: Speed without compromise - a mixed precision +| model for GPU accelerated molecular dynamics +| simulations.", Comp. Phys. Comm., 2013, 184 +| pp374-380, DOI: 10.1016/j.cpc.2012.09.022 +| +|-------------------------------------------------------- + +|------------------- GPU DEVICE INFO -------------------- +| +| CUDA_VISIBLE_DEVICES: 2 +| CUDA Capable Devices Detected: 1 +| CUDA Device ID in use: 0 +| CUDA Device Name: GeForce GTX 1080 Ti +| CUDA Device Global Mem Size: 11172 MB +| CUDA Device Num Multiprocessors: 28 +| CUDA Device Core Freq: 1.58 GHz +| +|-------------------------------------------------------- + + +| Conditional Compilation Defines Used: +| PUBFFT +| BINTRAJ +| CUDA +| EMIL + +| Largest sphere to fit in unit cell has radius = 17.062 + +| New format PARM file being parsed. +| Version = 1.000 Date = 09/25/17 Time = 14:56:00 + +| Note: 1-4 EEL scale factors are being read from the topology file. + +| Note: 1-4 VDW scale factors are being read from the topology file. +| Duplicated 0 dihedrals + +| Duplicated 0 dihedrals + +-------------------------------------------------------------------------------- + 1. RESOURCE USE: +-------------------------------------------------------------------------------- + + getting box info from netcdf restart file + NATOM = 5986 NTYPES = 15 NBONH = 5926 MBONA = 62 + NTHETH = 94 MTHETA = 84 NPHIH = 149 MPHIA = 130 + NHPARM = 0 NPARM = 0 NNB = 8354 NRES = 1962 + NBONA = 62 NTHETA = 84 NPHIA = 130 NUMBND = 20 + NUMANG = 30 NPTRA = 21 NATYP = 16 NPHB = 1 + IFBOX = 1 NMXRS = 53 IFCAP = 0 NEXTRA = 0 + NCOPY = 0 + +| Coordinate Index Table dimensions: 9 9 7 +| Direct force subcell size = 4.5418 4.7790 4.8749 + + BOX TYPE: RECTILINEAR + + +-------------------------------------------------------------------------------- + 3. ATOMIC COORDINATES AND VELOCITIES +-------------------------------------------------------------------------------- + +INT + begin time read from input coords = 20.000 ps + + + Number of triangulated 3-point waters found: 1960 + Removing shake constraints from C30 INT 1 -- H52 INT 1 + Removing shake constraints from C30 INT 1 -- H53 INT 1 + Removing shake constraints from C30 INT 1 -- H51 INT 1 + Removing shake constraints from C26 INT 1 -- H47 INT 1 + Removing shake constraints from C26 INT 1 -- H48 INT 1 + Removing shake constraints from C26 INT 1 -- H49 INT 1 + Removing shake constraints from C24 INT 1 -- H46 INT 1 + Removing shake constraints from N27 INT 1 -- H50 INT 1 + Removing shake constraints from C21 INT 1 -- H45 INT 1 + Removing shake constraints from C20 INT 1 -- H42 INT 1 + Removing shake constraints from C20 INT 1 -- H43 INT 1 + Removing shake constraints from C20 INT 1 -- H44 INT 1 + Removing shake constraints from C16 INT 1 -- H40 INT 1 + Removing shake constraints from C16 INT 1 -- H41 INT 1 + Removing shake constraints from N13 INT 1 -- H39 INT 1 + Removing shake constraints from N9 INT 1 -- H38 INT 1 + Removing shake constraints from N9 INT 1 -- H37 INT 1 + Removing shake constraints from C7 INT 1 -- H36 INT 1 + Removing shake constraints from C2 INT 1 -- H34 INT 1 + Removing shake constraints from C2 INT 1 -- H35 INT 1 + Removing shake constraints from C1 INT 1 -- H31 INT 1 + Removing shake constraints from C1 INT 1 -- H32 INT 1 + Removing shake constraints from C1 INT 1 -- H33 INT 1 + Removing shake constraints from C30 L1 2 -- H52 L1 2 + Removing shake constraints from C30 L1 2 -- H53 L1 2 + Removing shake constraints from C30 L1 2 -- H51 L1 2 + Removing shake constraints from C26 L1 2 -- H47 L1 2 + Removing shake constraints from C26 L1 2 -- H48 L1 2 + Removing shake constraints from C26 L1 2 -- H49 L1 2 + Removing shake constraints from C24 L1 2 -- H46 L1 2 + Removing shake constraints from N27 L1 2 -- H50 L1 2 + Removing shake constraints from C21 L1 2 -- H45 L1 2 + Removing shake constraints from C20 L1 2 -- H42 L1 2 + Removing shake constraints from C20 L1 2 -- H43 L1 2 + Removing shake constraints from C20 L1 2 -- H44 L1 2 + Removing shake constraints from C16 L1 2 -- H40 L1 2 + Removing shake constraints from C16 L1 2 -- H41 L1 2 + Removing shake constraints from N13 L1 2 -- H39 L1 2 + Removing shake constraints from N9 L1 2 -- H38 L1 2 + Removing shake constraints from N9 L1 2 -- H37 L1 2 + Removing shake constraints from C7 L1 2 -- H36 L1 2 + Removing shake constraints from C2 L1 2 -- H34 L1 2 + Removing shake constraints from C2 L1 2 -- H35 L1 2 + Removing shake constraints from C1 L1 2 -- H31 L1 2 + Removing shake constraints from C1 L1 2 -- H32 L1 2 + Removing shake constraints from C1 L1 2 -- H33 L1 2 + Number of shake restraints removed: 46 + + Sum of charges for TI region 1 = 0.00001100 + Forcing neutrality... + + + Sum of charges for TI region 2 = -0.00001000 + Forcing neutrality... + +| Dynamic Memory, Types Used: +| Reals 428736 +| Integers 234688 + +| Nonbonded Pairs Initial Allocation: 999811 + +| GPU memory information (estimate): +| KB of GPU memory in use: 34113 +| KB of CPU memory in use: 8001 + diff --git a/src/alchemtest/amber/files_to_check/no_dHdl_data_points.descr.rst b/src/alchemtest/amber/testfiles/no_dHdl_data_points.descr.rst similarity index 100% rename from src/alchemtest/amber/files_to_check/no_dHdl_data_points.descr.rst rename to src/alchemtest/amber/testfiles/no_dHdl_data_points.descr.rst diff --git a/src/alchemtest/amber/testfiles/no_dHdl_data_points.out b/src/alchemtest/amber/testfiles/no_dHdl_data_points.out new file mode 100644 index 0000000..ca1d3b0 --- /dev/null +++ b/src/alchemtest/amber/testfiles/no_dHdl_data_points.out @@ -0,0 +1,470 @@ + + ------------------------------------------------------- + Amber 16 PMEMD 2016 + ------------------------------------------------------- + +| PMEMD implementation of SANDER, Release 16 + +| Run on 12/31/2017 at 13:28:12 + +| Executable path: /home/ballen/amber16mbar/bin/pmemd.cuda +| Working directory: /home/ballen/inputs_for_FEP/Bace_LE/free_energy_mbar/CAT-13d~CAT-17a/complex/decharge/0.00 +| Hostname: stxcompute018 + + [-O]verwriting output + +File Assignments: +| MDIN: ti.in +| MDOUT: ti-0.00.out +| INPCRD: heat-0.00.rst7 +| PARM: ti.parm7 +| RESTRT: ti-0.00.rst7 +| REFC: heat-0.00.rst7 +| MDVEL: mdvel +| MDEN: ti-0.00.en +| MDCRD: ti-0.00.nc +| MDINFO: ti-0.00.info +| MDFRC: mdfrc + + + Here is the input file: + +TI/FEP, NpT, decharge transformation + &cntrl + ! please adjust namelist parameters to your needs! + + ! parameters for general MD + imin = 0, nstlim = 500000, irest = 1, ntx = 5, dt = 0.002, + ntt = 3, temp0 = 298.0, gamma_ln = 2.0, ig = -1, + ntb = 2, + ntp = 1, barostat = 2, pres0 = 1.01325, taup = 2.0, + ntwe = 100, ntwx = 10000, ntpr = 1000, ntwr = 50000, ntave = 50000, + ioutfm = 1, iwrap = 1, ntxo = 2, + + ! parameters for alchemical free energy simulation + ntc = 2, ntf = 1, + noshakemask = ':1,2', + + icfe = 1, ifsc = 0, clambda = 0.00, scalpha = 0.5, scbeta = 12.0, + ifmbar = 1, mbar_lambda = 0.00 0.25 0.50 0.75 1.00, + mbar_states = 5, bar_intervall = 1000, ! ntpr = bar_intervall for alchemical + + timask1=':1', timask2=':2', +scmask1='', +scmask2='', + crgmask = ':2@H34', + / + &ewald + / + + +Note: ig = -1. Setting random seed to 196982 based on wallclock time in + microseconds. +| irandom = 1, using AMBER's internal random number generator (default). + +|--------------------- INFORMATION ---------------------- +| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. +| Version 16.0.0 +| +| 02/25/2016 +| +| Implementation by: +| Ross C. Walker (SDSC) +| Scott Le Grand (nVIDIA) +| +| Precision model in use: +| [SPFP] - Single Precision Forces, 64-bit Fixed Point +| Accumulation. (Default) +| +|-------------------------------------------------------- + +|----------------- CITATION INFORMATION ----------------- +| +| When publishing work that utilized the CUDA version +| of AMBER, please cite the following in addition to +| the regular AMBER citations: +| +| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan +| Poole; Scott Le Grand; Ross C. Walker "Routine +| microsecond molecular dynamics simulations with +| AMBER - Part II: Particle Mesh Ewald", J. Chem. +| Theory Comput., 2013, 9 (9), pp3878-3888, +| DOI: 10.1021/ct400314y. +| +| - Andreas W. Goetz; Mark J. Williamson; Dong Xu; +| Duncan Poole; Scott Le Grand; Ross C. Walker +| "Routine microsecond molecular dynamics simulations +| with AMBER - Part I: Generalized Born", J. Chem. +| Theory Comput., 2012, 8 (5), pp1542-1555. +| +| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker +| "SPFP: Speed without compromise - a mixed precision +| model for GPU accelerated molecular dynamics +| simulations.", Comp. Phys. Comm., 2013, 184 +| pp374-380, DOI: 10.1016/j.cpc.2012.09.022 +| +| When publishing work that utilized the CUDA version +| of TI, BAR, MBAR or FEP please cite the following +| in addition to the regular AMBER GPU citations: +| +| - Daniel J. Mermelstein; Charles Lin; Gard Nelson; +| Rachael Kretsch; J. Andrew McCammon;Ross C. Walker +| "Fast and Flexible GPU Accelerated Binding +| "Free Energy Calculations within the AMBER Molecular +| "Dynamics Package" J. Comp. Chem., 2017, in review. +| +| +|-------------------------------------------------------- + +|------------------- GPU DEVICE INFO -------------------- +| +| CUDA_VISIBLE_DEVICES: 0 +| CUDA Capable Devices Detected: 1 +| CUDA Device ID in use: 0 +| CUDA Device Name: GeForce GTX 1080 Ti +| CUDA Device Global Mem Size: 11172 MB +| CUDA Device Num Multiprocessors: 28 +| CUDA Device Core Freq: 1.58 GHz +| +|-------------------------------------------------------- + + +| Conditional Compilation Defines Used: +| PUBFFT +| BINTRAJ +| CUDA +| EMIL + +| Largest sphere to fit in unit cell has radius = 33.603 + +| New format PARM file being parsed. +| Version = 1.000 Date = 12/18/17 Time = 17:41:55 + +| Note: 1-4 EEL scale factors are being read from the topology file. + +| Note: 1-4 VDW scale factors are being read from the topology file. +| Duplicated 0 dihedrals + +| Duplicated 0 dihedrals + +-------------------------------------------------------------------------------- + 1. RESOURCE USE: +-------------------------------------------------------------------------------- + + getting box info from netcdf restart file + NATOM = 46594 NTYPES = 28 NBONH = 43476 MBONA = 3193 + NTHETH = 6829 MTHETA = 4351 NPHIH = 13982 MPHIA = 13700 + NHPARM = 0 NPARM = 0 NNB = 87745 NRES = 13889 + NBONA = 3193 NTHETA = 4351 NPHIA = 13700 NUMBND = 89 + NUMANG = 195 NPTRA = 203 NATYP = 50 NPHB = 1 + IFBOX = 1 NMXRS = 43 IFCAP = 0 NEXTRA = 0 + NCOPY = 0 + +| Coordinate Index Table dimensions: 19 14 17 +| Direct force subcell size = 4.6260 4.8005 4.6240 + + BOX TYPE: RECTILINEAR + +-------------------------------------------------------------------------------- + 2. CONTROL DATA FOR THE RUN +-------------------------------------------------------------------------------- + +L0 + +General flags: + imin = 0, nmropt = 0 + +Nature and format of input: + ntx = 5, irest = 1, ntrx = 1 + +Nature and format of output: + ntxo = 2, ntpr = 1000, ntrx = 1, ntwr = 50000 + iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 100 + ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 + +Potential function: + ntf = 1, ntb = 2, igb = 0, nsnb = 25 + ipol = 0, gbsa = 0, iesp = 0 + dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 + +Frozen or restrained atoms: + ibelly = 0, ntr = 0 + +Molecular dynamics: + nstlim = 500000, nscm = 1000, nrespa = 1 + t = 0.00000, dt = 0.00200, vlimit = -1.00000 + +Langevin dynamics temperature regulation: + ig = 196982 + temp0 = 298.00000, tempi = 0.00000, gamma_ln= 2.00000 + +Pressure regulation: + ntp = 1 + pres0 = 1.01325, comp = 44.60000, taup = 2.00000 + Monte-Carlo Barostat: + mcbarint = 100 + +SHAKE: + ntc = 2, jfastw = 0 + tol = 0.00001 + +Free energy options: + icfe = 1, ifsc = 0, klambda = 1 + clambda = 0.0000, scalpha = 0.5000, scbeta = 12.0000 + sceeorder = 2 + dynlmb = 0.0000 logdvdl = 0 + +FEP MBAR options: + ifmbar = 1, bar_intervall = 1000 + mbar_states = 5 + +| Intermolecular bonds treatment: +| no_intermolecular_bonds = 1 + +| Energy averages sample interval: +| ene_avg_sampling = 1 + +Ewald parameters: + verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 + vdwmeth = 1, eedmeth = 1, netfrc = 1 + Box X = 87.894 Box Y = 67.207 Box Z = 78.608 + Alpha = 90.000 Beta = 90.000 Gamma = 90.000 + NFFT1 = 96 NFFT2 = 64 NFFT3 = 80 + Cutoff= 8.000 Tol =0.100E-04 + Ewald Coefficient = 0.34864 + Interpolation order = 4 + TI Mask 1 :1; matches 43 atoms + TI Mask 2 :2; matches 43 atoms + TI region 1: 46551 atoms + TI region 2: 46551 atoms +Removing charge of 0.1510 from atom 86 +Total charge of 0.15104700 removed from 1 atoms + + MBAR - lambda values considered: + 5 total: 0.0000 0.2500 0.5000 0.7500 1.0000 + Extra energies will be computed 500 times. + Checking for mismatched coordinates. + Noshake mask :1,2; matches 86 atoms. +| MONTE CARLO BAROSTAT IMPORTANT NOTE: +| The Monte-Carlo barostat does not require the virial to adjust the system volume. +| Since it is an expensive calculation, it is skipped for efficiency. A side-effect +| is that the reported pressure is always 0 because it is not calculated. + +-------------------------------------------------------------------------------- + 3. ATOMIC COORDINATES AND VELOCITIES +-------------------------------------------------------------------------------- + +L0 + begin time read from input coords = 20.000 ps + + + Number of triangulated 3-point waters found: 13488 + Removing shake constraints from C22 L0 1 -- H41 L0 1 + Removing shake constraints from C22 L0 1 -- H42 L0 1 + Removing shake constraints from C21 L0 1 -- H39 L0 1 + Removing shake constraints from C21 L0 1 -- H40 L0 1 + Removing shake constraints from C20 L0 1 -- H38 L0 1 + Removing shake constraints from C19 L0 1 -- H37 L0 1 + Removing shake constraints from C18 L0 1 -- H36 L0 1 + Removing shake constraints from C15 L0 1 -- H35 L0 1 + Removing shake constraints from C14 L0 1 -- H34 L0 1 + Removing shake constraints from C13 L0 1 -- H33 L0 1 + Removing shake constraints from C10 L0 1 -- H32 L0 1 + Removing shake constraints from C9 L0 1 -- H31 L0 1 + Removing shake constraints from C8 L0 1 -- H30 L0 1 + Removing shake constraints from N5 L0 1 -- H29 L0 1 + Removing shake constraints from N4 L0 1 -- H43 L0 1 + Removing shake constraints from N4 L0 1 -- H28 L0 1 + Removing shake constraints from C1 L0 1 -- H25 L0 1 + Removing shake constraints from C1 L0 1 -- H26 L0 1 + Removing shake constraints from C1 L0 1 -- H27 L0 1 + Removing shake constraints from C22 L0 2 -- H41 L0 2 + Removing shake constraints from C22 L0 2 -- H42 L0 2 + Removing shake constraints from C21 L0 2 -- H39 L0 2 + Removing shake constraints from C21 L0 2 -- H40 L0 2 + Removing shake constraints from C20 L0 2 -- H38 L0 2 + Removing shake constraints from C19 L0 2 -- H37 L0 2 + Removing shake constraints from C18 L0 2 -- H36 L0 2 + Removing shake constraints from C15 L0 2 -- H35 L0 2 + Removing shake constraints from C14 L0 2 -- H34 L0 2 + Removing shake constraints from C13 L0 2 -- H33 L0 2 + Removing shake constraints from C10 L0 2 -- H32 L0 2 + Removing shake constraints from C9 L0 2 -- H31 L0 2 + Removing shake constraints from C8 L0 2 -- H30 L0 2 + Removing shake constraints from N5 L0 2 -- H29 L0 2 + Removing shake constraints from N4 L0 2 -- H43 L0 2 + Removing shake constraints from N4 L0 2 -- H28 L0 2 + Removing shake constraints from C1 L0 2 -- H25 L0 2 + Removing shake constraints from C1 L0 2 -- H26 L0 2 + Removing shake constraints from C1 L0 2 -- H27 L0 2 + Number of shake restraints removed: 38 + + Sum of charges for TI region 1 = 0.00001978 + Forcing neutrality... + + + Sum of charges for TI region 2 = -0.15102723 + Assuming uniform neutralizing plasma + +| Dynamic Memory, Types Used: +| Reals 2476819 +| Integers 2359000 + +| Nonbonded Pairs Initial Allocation: 7782362 + +| GPU memory information (estimate): +| KB of GPU memory in use: 240163 +| KB of CPU memory in use: 52663 + +-------------------------------------------------------------------------------- + 4. RESULTS +-------------------------------------------------------------------------------- + +| MC Barostat: Decreasing size of volume moves + +MBAR Energy analysis: +Energy at 0.0000 = -143953.8045 +Energy at 0.2500 = -143954.5926 +Energy at 0.5000 = -143955.3806 +Energy at 0.7500 = -143956.1687 +Energy at 1.0000 = -143956.9568 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 283.42 PRESS = 0.0 + Etot = -116854.0994 EKtot = 27099.7051 EPtot = -143953.8045 + BOND = 1181.9188 ANGLE = 3026.9722 DIHED = 4879.9464 + 1-4 NB = 1417.2238 1-4 EEL = 15998.2083 VDWAALS = 17414.5628 + EELEC = -187872.6369 EHBOND = 0.0000 RESTRAINT = 0.0000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 466310.1949 + Density = 1.0217 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 283.42 PRESS = 0.0 + Etot = -116854.0994 EKtot = 27099.7051 EPtot = -143953.8045 + BOND = 1181.9188 ANGLE = 3026.9722 DIHED = 4879.9464 + 1-4 NB = 1417.2238 1-4 EEL = 15998.2083 VDWAALS = 17414.5628 + EELEC = -187872.6369 EHBOND = 0.0000 RESTRAINT = 0.0000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 466310.1949 + Density = 1.0217 + ------------------------------------------------------------------------------ + + +MBAR Energy analysis: +Energy at 0.0000 = -140313.2833 +Energy at 0.2500 = -140314.1951 +Energy at 0.5000 = -140315.1068 +Energy at 0.7500 = -140316.0185 +Energy at 1.0000 = -140316.9303 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 294.61 PRESS = 0.0 + Etot = -112143.5528 EKtot = 28169.7305 EPtot = -140313.2833 + BOND = 1216.3564 ANGLE = 3036.6822 DIHED = 4924.3247 + 1-4 NB = 1412.0245 1-4 EEL = 15946.4724 VDWAALS = 15733.1940 + EELEC = -182582.3375 EHBOND = 0.0000 RESTRAINT = 0.0000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 464990.9295 + Density = 1.0246 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 294.61 PRESS = 0.0 + Etot = -112143.5528 EKtot = 28169.7305 EPtot = -140313.2833 + BOND = 1216.3564 ANGLE = 3036.6822 DIHED = 4924.3247 + 1-4 NB = 1412.0245 1-4 EEL = 15946.4724 VDWAALS = 15733.1940 + EELEC = -182582.3375 EHBOND = 0.0000 RESTRAINT = 0.0000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 464990.9295 + Density = 1.0246 + ------------------------------------------------------------------------------ + + +MBAR Energy analysis: +Energy at 0.0000 = -140313.2833 +Energy at 0.2500 = -140314.1951 +Energy at 0.5000 = -140315.1068 +Energy at 0.7500 = -140316.0185 +Energy at 1.0000 = -140316.9303 + ------------------------------------------------------------------------------ + + +-------------------------------------------------------------------------------- + 5. TIMINGS +-------------------------------------------------------------------------------- + +| NonSetup CPU Time in Major Routines: +| +| Routine Sec % +| ------------------------------ +| Nonbond 207.14 80.35 +| Bond 0.00 0.00 +| Angle 0.00 0.00 +| Dihedral 0.00 0.00 +| Shake 4.49 1.74 +| RunMD 44.23 17.16 +| Other 1.93 0.75 +| ------------------------------ +| Total 257.79 + +| PME Nonbond Pairlist CPU Time: +| +| Routine Sec % +| --------------------------------- +| Set Up Cit 0.00 0.00 +| Build List 0.00 0.00 +| --------------------------------- +| Total 0.00 0.00 + +| PME Direct Force CPU Time: +| +| Routine Sec % +| --------------------------------- +| NonBonded Calc 0.00 0.00 +| Exclude Masked 0.00 0.00 +| Other 0.42 0.16 +| --------------------------------- +| Total 0.42 0.16 + +| PME Reciprocal Force CPU Time: +| +| Routine Sec % +| --------------------------------- +| 1D bspline 0.00 0.00 +| Grid Charges 0.00 0.00 +| Scalar Sum 0.00 0.00 +| Gradient Sum 0.00 0.00 +| FFT 0.00 0.00 +| --------------------------------- +| Total 0.00 0.00 + +| Final Performance Info: +| ----------------------------------------------------- +| Average timings for last 36000 steps: +| Elapsed(s) = 18.58 Per Step(ms) = 0.52 +| ns/day = 334.81 seconds/ns = 258.06 +| +| Average timings for all steps: +| Elapsed(s) = 259.14 Per Step(ms) = 0.52 +| ns/day = 333.41 seconds/ns = 259.14 +| ----------------------------------------------------- + +| Setup CPU time: 0.90 seconds +| NonSetup CPU time: 257.79 seconds +| Total CPU time: 258.70 seconds 0.07 hours + +| Setup wall time: 1 seconds +| NonSetup wall time: 259 seconds +| Total wall time: 260 seconds 0.07 hours diff --git a/src/alchemtest/amber/testfiles/no_free_energy_info.descr.rst b/src/alchemtest/amber/testfiles/no_free_energy_info.descr.rst new file mode 100644 index 0000000..400cc24 --- /dev/null +++ b/src/alchemtest/amber/testfiles/no_free_energy_info.descr.rst @@ -0,0 +1 @@ +File without the settings regarding the free energy calculation \ No newline at end of file diff --git a/src/alchemtest/amber/testfiles/no_free_energy_info.out b/src/alchemtest/amber/testfiles/no_free_energy_info.out new file mode 100644 index 0000000..1f99c41 --- /dev/null +++ b/src/alchemtest/amber/testfiles/no_free_energy_info.out @@ -0,0 +1,416 @@ + + ------------------------------------------------------- + Amber 16 PMEMD 2016 + ------------------------------------------------------- + +| PMEMD implementation of SANDER, Release 16 + +| Run on 09/25/2017 at 15:27:20 + +| Executable path: /software/amber16_latest_patched/bin/pmemd.cuda +| Working directory: /free_energy/17124-1~18637-1/solvated/charge/0.00 +| Hostname: stxcompute013 + + [-O]verwriting output + +File Assignments: +| MDIN: ti.in +| MDOUT: ti-0.00.out +| INPCRD: heat-0.00.rst7 +| PARM: ti.parm7 +| RESTRT: ti-0.00.rst7 +| REFC: heat-0.00.rst7 +| MDVEL: mdvel +| MDEN: ti-0.00.en +| MDCRD: ti-0.00.nc +| MDINFO: ti-0.00.info +| MDFRC: mdfrc + + + Here is the input file: + +TI/FEP, NpT, charge transformation + &cntrl + ! please adjust namelist parameters to your needs! + + ! parameters for general MD + imin = 0, nstlim = 500000, irest = 1, ntx = 5, dt = 0.002, + ntt = 3, temp0 = 298.0, gamma_ln = 2.0, ig = -1, + ntb = 2, + ntp = 1, barostat = 2, pres0 = 1.01325, taup = 2.0, + ntwe = 1000, ntwx = 10000, ntpr = 1000, ntwr = 50000, ntave = 50000, + ioutfm = 1, iwrap = 1, ntxo = 2, + + ! parameters for alchemical free energy simulation + ntc = 2, ntf = 1, + noshakemask = ':1,2', + + icfe = 1, ifsc = 0, clambda = 0.00, scalpha = 0.5, scbeta = 12.0, + ifmbar = 0, bar_intervall = 500, bar_l_min = 0.0, bar_l_max = 1.0, + bar_l_incr = 0.1, ! ntpr = bar_intervall for alchemical analysis tool + + timask1=':1', timask2=':2', +scmask1='', +scmask2='', + crgmask = '', + / + &ewald + / + + +Note: ig = -1. Setting random seed to 914176 based on wallclock time in + microseconds. +| irandom = 1, using AMBER's internal random number generator (default). + +|--------------------- INFORMATION ---------------------- +| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. +| Version 16.0.0 +| +| 02/25/2016 +| +| Implementation by: +| Ross C. Walker (SDSC) +| Scott Le Grand (nVIDIA) +| +| Precision model in use: +| [SPFP] - Single Precision Forces, 64-bit Fixed Point +| Accumulation. (Default) +| +|-------------------------------------------------------- + +|----------------- CITATION INFORMATION ----------------- +| +| When publishing work that utilized the CUDA version +| of AMBER, please cite the following in addition to +| the regular AMBER citations: +| +| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan +| Poole; Scott Le Grand; Ross C. Walker "Routine +| microsecond molecular dynamics simulations with +| AMBER - Part II: Particle Mesh Ewald", J. Chem. +| Theory Comput., 2013, 9 (9), pp3878-3888, +| DOI: 10.1021/ct400314y. +| +| - Andreas W. Goetz; Mark J. Williamson; Dong Xu; +| Duncan Poole; Scott Le Grand; Ross C. Walker +| "Routine microsecond molecular dynamics simulations +| with AMBER - Part I: Generalized Born", J. Chem. +| Theory Comput., 2012, 8 (5), pp1542-1555. +| +| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker +| "SPFP: Speed without compromise - a mixed precision +| model for GPU accelerated molecular dynamics +| simulations.", Comp. Phys. Comm., 2013, 184 +| pp374-380, DOI: 10.1016/j.cpc.2012.09.022 +| +|-------------------------------------------------------- + +|------------------- GPU DEVICE INFO -------------------- +| +| CUDA_VISIBLE_DEVICES: 2 +| CUDA Capable Devices Detected: 1 +| CUDA Device ID in use: 0 +| CUDA Device Name: GeForce GTX 1080 Ti +| CUDA Device Global Mem Size: 11172 MB +| CUDA Device Num Multiprocessors: 28 +| CUDA Device Core Freq: 1.58 GHz +| +|-------------------------------------------------------- + + +| Conditional Compilation Defines Used: +| PUBFFT +| BINTRAJ +| CUDA +| EMIL + +| Largest sphere to fit in unit cell has radius = 17.062 + +| New format PARM file being parsed. +| Version = 1.000 Date = 09/25/17 Time = 14:56:00 + +| Note: 1-4 EEL scale factors are being read from the topology file. + +| Note: 1-4 VDW scale factors are being read from the topology file. +| Duplicated 0 dihedrals + +| Duplicated 0 dihedrals + +-------------------------------------------------------------------------------- + 1. RESOURCE USE: +-------------------------------------------------------------------------------- + + getting box info from netcdf restart file + NATOM = 5986 NTYPES = 15 NBONH = 5926 MBONA = 62 + NTHETH = 94 MTHETA = 84 NPHIH = 149 MPHIA = 130 + NHPARM = 0 NPARM = 0 NNB = 8354 NRES = 1962 + NBONA = 62 NTHETA = 84 NPHIA = 130 NUMBND = 20 + NUMANG = 30 NPTRA = 21 NATYP = 16 NPHB = 1 + IFBOX = 1 NMXRS = 53 IFCAP = 0 NEXTRA = 0 + NCOPY = 0 + +| Coordinate Index Table dimensions: 9 9 7 +| Direct force subcell size = 4.5418 4.7790 4.8749 + + BOX TYPE: RECTILINEAR + +-------------------------------------------------------------------------------- + 2. CONTROL DATA FOR THE RUN +-------------------------------------------------------------------------------- + +INT + +General flags: + imin = 0, nmropt = 0 + +Nature and format of input: + ntx = 5, irest = 1, ntrx = 1 + +Nature and format of output: + ntxo = 2, ntpr = 1000, ntrx = 1, ntwr = 50000 + iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 1000 + ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 + +Potential function: + ntf = 1, ntb = 2, igb = 0, nsnb = 25 + ipol = 0, gbsa = 0, iesp = 0 + dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 + +Frozen or restrained atoms: + ibelly = 0, ntr = 0 + +Molecular dynamics: + nstlim = 500000, nscm = 1000, nrespa = 1 + t = 0.00000, dt = 0.00200, vlimit = -1.00000 + +Langevin dynamics temperature regulation: + ig = 914176 + temp0 = 298.00000, tempi = 0.00000, gamma_ln= 2.00000 + +Pressure regulation: + ntp = 1 + pres0 = 1.01325, comp = 44.60000, taup = 2.00000 + Monte-Carlo Barostat: + mcbarint = 100 + +SHAKE: + ntc = 2, jfastw = 0 + tol = 0.00001 + + +| Intermolecular bonds treatment: +| no_intermolecular_bonds = 1 + +| Energy averages sample interval: +| ene_avg_sampling = 1 + +Ewald parameters: + verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 + vdwmeth = 1, eedmeth = 1, netfrc = 1 + Box X = 40.877 Box Y = 43.011 Box Z = 34.124 + Alpha = 90.000 Beta = 90.000 Gamma = 90.000 + NFFT1 = 48 NFFT2 = 48 NFFT3 = 36 + Cutoff= 8.000 Tol =0.100E-04 + Ewald Coefficient = 0.34864 + Interpolation order = 4 + TI Mask 1 :1; matches 53 atoms + TI Mask 2 :2; matches 53 atoms + TI region 1: 5933 atoms + TI region 2: 5933 atoms + Checking for mismatched coordinates. + Noshake mask :1,2; matches 106 atoms. +| MONTE CARLO BAROSTAT IMPORTANT NOTE: +| The Monte-Carlo barostat does not require the virial to adjust the system volume. +| Since it is an expensive calculation, it is skipped for efficiency. A side-effect +| is that the reported pressure is always 0 because it is not calculated. + +-------------------------------------------------------------------------------- + 3. ATOMIC COORDINATES AND VELOCITIES +-------------------------------------------------------------------------------- + +INT + begin time read from input coords = 20.000 ps + + + Number of triangulated 3-point waters found: 1960 + Removing shake constraints from C30 INT 1 -- H52 INT 1 + Removing shake constraints from C30 INT 1 -- H53 INT 1 + Removing shake constraints from C30 INT 1 -- H51 INT 1 + Removing shake constraints from C26 INT 1 -- H47 INT 1 + Removing shake constraints from C26 INT 1 -- H48 INT 1 + Removing shake constraints from C26 INT 1 -- H49 INT 1 + Removing shake constraints from C24 INT 1 -- H46 INT 1 + Removing shake constraints from N27 INT 1 -- H50 INT 1 + Removing shake constraints from C21 INT 1 -- H45 INT 1 + Removing shake constraints from C20 INT 1 -- H42 INT 1 + Removing shake constraints from C20 INT 1 -- H43 INT 1 + Removing shake constraints from C20 INT 1 -- H44 INT 1 + Removing shake constraints from C16 INT 1 -- H40 INT 1 + Removing shake constraints from C16 INT 1 -- H41 INT 1 + Removing shake constraints from N13 INT 1 -- H39 INT 1 + Removing shake constraints from N9 INT 1 -- H38 INT 1 + Removing shake constraints from N9 INT 1 -- H37 INT 1 + Removing shake constraints from C7 INT 1 -- H36 INT 1 + Removing shake constraints from C2 INT 1 -- H34 INT 1 + Removing shake constraints from C2 INT 1 -- H35 INT 1 + Removing shake constraints from C1 INT 1 -- H31 INT 1 + Removing shake constraints from C1 INT 1 -- H32 INT 1 + Removing shake constraints from C1 INT 1 -- H33 INT 1 + Removing shake constraints from C30 L1 2 -- H52 L1 2 + Removing shake constraints from C30 L1 2 -- H53 L1 2 + Removing shake constraints from C30 L1 2 -- H51 L1 2 + Removing shake constraints from C26 L1 2 -- H47 L1 2 + Removing shake constraints from C26 L1 2 -- H48 L1 2 + Removing shake constraints from C26 L1 2 -- H49 L1 2 + Removing shake constraints from C24 L1 2 -- H46 L1 2 + Removing shake constraints from N27 L1 2 -- H50 L1 2 + Removing shake constraints from C21 L1 2 -- H45 L1 2 + Removing shake constraints from C20 L1 2 -- H42 L1 2 + Removing shake constraints from C20 L1 2 -- H43 L1 2 + Removing shake constraints from C20 L1 2 -- H44 L1 2 + Removing shake constraints from C16 L1 2 -- H40 L1 2 + Removing shake constraints from C16 L1 2 -- H41 L1 2 + Removing shake constraints from N13 L1 2 -- H39 L1 2 + Removing shake constraints from N9 L1 2 -- H38 L1 2 + Removing shake constraints from N9 L1 2 -- H37 L1 2 + Removing shake constraints from C7 L1 2 -- H36 L1 2 + Removing shake constraints from C2 L1 2 -- H34 L1 2 + Removing shake constraints from C2 L1 2 -- H35 L1 2 + Removing shake constraints from C1 L1 2 -- H31 L1 2 + Removing shake constraints from C1 L1 2 -- H32 L1 2 + Removing shake constraints from C1 L1 2 -- H33 L1 2 + Number of shake restraints removed: 46 + + Sum of charges for TI region 1 = 0.00001100 + Forcing neutrality... + + + Sum of charges for TI region 2 = -0.00001000 + Forcing neutrality... + +| Dynamic Memory, Types Used: +| Reals 428736 +| Integers 234688 + +| Nonbonded Pairs Initial Allocation: 999811 + +| GPU memory information (estimate): +| KB of GPU memory in use: 34113 +| KB of CPU memory in use: 8001 + +-------------------------------------------------------------------------------- + 4. RESULTS +-------------------------------------------------------------------------------- + + --------------------------------------------------- + APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION + using 5000.0 points per unit in tabled values + TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff +| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 +| CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960 + --------------------------------------------------- +|--------------------------------------------------- +| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION +| with 50.0 points per unit in tabled values +| Relative Error Limit not exceeded for r .gt. 2.47 +| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION +| with 50.0 points per unit in tabled values +| Relative Error Limit not exceeded for r .gt. 2.89 +|--------------------------------------------------- + +| TI region 1 + + + NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 282.57 PRESS = 0.0 + Etot = -16242.4953 EKtot = 3352.8884 EPtot = -19595.3837 + BOND = 20.2632 ANGLE = 23.4064 DIHED = 22.6658 + 1-4 NB = 13.3233 1-4 EEL = -636.1843 VDWAALS = 3034.6072 + EELEC = -22073.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60747.2943 + Density = 0.9766 + DV/DL = -46.0753 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 282.57 PRESS = 0.0 + Etot = -16242.4951 EKtot = 3352.8887 EPtot = -19595.3837 + BOND = 20.2632 ANGLE = 23.4064 DIHED = 22.6658 + 1-4 NB = 13.3233 1-4 EEL = -636.1843 VDWAALS = 3034.6072 + EELEC = -22073.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60747.2943 + Density = 0.9766 + DV/DL = -46.0753 + ------------------------------------------------------------------------------ + + + +-------------------------------------------------------------------------------- + 5. TIMINGS +-------------------------------------------------------------------------------- + +| NonSetup CPU Time in Major Routines: +| +| Routine Sec % +| ------------------------------ +| Nonbond 207.14 80.35 +| Bond 0.00 0.00 +| Angle 0.00 0.00 +| Dihedral 0.00 0.00 +| Shake 4.49 1.74 +| RunMD 44.23 17.16 +| Other 1.93 0.75 +| ------------------------------ +| Total 257.79 + +| PME Nonbond Pairlist CPU Time: +| +| Routine Sec % +| --------------------------------- +| Set Up Cit 0.00 0.00 +| Build List 0.00 0.00 +| --------------------------------- +| Total 0.00 0.00 + +| PME Direct Force CPU Time: +| +| Routine Sec % +| --------------------------------- +| NonBonded Calc 0.00 0.00 +| Exclude Masked 0.00 0.00 +| Other 0.42 0.16 +| --------------------------------- +| Total 0.42 0.16 + +| PME Reciprocal Force CPU Time: +| +| Routine Sec % +| --------------------------------- +| 1D bspline 0.00 0.00 +| Grid Charges 0.00 0.00 +| Scalar Sum 0.00 0.00 +| Gradient Sum 0.00 0.00 +| FFT 0.00 0.00 +| --------------------------------- +| Total 0.00 0.00 + +| Final Performance Info: +| ----------------------------------------------------- +| Average timings for last 36000 steps: +| Elapsed(s) = 18.58 Per Step(ms) = 0.52 +| ns/day = 334.81 seconds/ns = 258.06 +| +| Average timings for all steps: +| Elapsed(s) = 259.14 Per Step(ms) = 0.52 +| ns/day = 333.41 seconds/ns = 259.14 +| ----------------------------------------------------- + +| Setup CPU time: 0.90 seconds +| NonSetup CPU time: 257.79 seconds +| Total CPU time: 258.70 seconds 0.07 hours + +| Setup wall time: 1 seconds +| NonSetup wall time: 259 seconds +| Total wall time: 260 seconds 0.07 hours diff --git a/src/alchemtest/amber/testfiles/no_results_section.descr.rst b/src/alchemtest/amber/testfiles/no_results_section.descr.rst new file mode 100644 index 0000000..090e3d8 --- /dev/null +++ b/src/alchemtest/amber/testfiles/no_results_section.descr.rst @@ -0,0 +1,305 @@ + + ------------------------------------------------------- + Amber 16 PMEMD 2016 + ------------------------------------------------------- + +| PMEMD implementation of SANDER, Release 16 + +| Run on 09/25/2017 at 15:27:20 + +| Executable path: /software/amber16_latest_patched/bin/pmemd.cuda +| Working directory: /free_energy/17124-1~18637-1/solvated/charge/0.00 +| Hostname: stxcompute013 + + [-O]verwriting output + +File Assignments: +| MDIN: ti.in +| MDOUT: ti-0.00.out +| INPCRD: heat-0.00.rst7 +| PARM: ti.parm7 +| RESTRT: ti-0.00.rst7 +| REFC: heat-0.00.rst7 +| MDVEL: mdvel +| MDEN: ti-0.00.en +| MDCRD: ti-0.00.nc +| MDINFO: ti-0.00.info +| MDFRC: mdfrc + + + Here is the input file: + +TI/FEP, NpT, charge transformation + &cntrl + ! please adjust namelist parameters to your needs! + + ! parameters for general MD + imin = 0, nstlim = 500000, irest = 1, ntx = 5, dt = 0.002, + ntt = 3, temp0 = 298.0, gamma_ln = 2.0, ig = -1, + ntb = 2, + ntp = 1, barostat = 2, pres0 = 1.01325, taup = 2.0, + ntwe = 1000, ntwx = 10000, ntpr = 1000, ntwr = 50000, ntave = 50000, + ioutfm = 1, iwrap = 1, ntxo = 2, + + ! parameters for alchemical free energy simulation + ntc = 2, ntf = 1, + noshakemask = ':1,2', + + icfe = 1, ifsc = 0, clambda = 0.00, scalpha = 0.5, scbeta = 12.0, + ifmbar = 0, bar_intervall = 500, bar_l_min = 0.0, bar_l_max = 1.0, + bar_l_incr = 0.1, ! ntpr = bar_intervall for alchemical analysis tool + + timask1=':1', timask2=':2', +scmask1='', +scmask2='', + crgmask = '', + / + &ewald + / + + +Note: ig = -1. Setting random seed to 914176 based on wallclock time in + microseconds. +| irandom = 1, using AMBER's internal random number generator (default). + +|--------------------- INFORMATION ---------------------- +| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. +| Version 16.0.0 +| +| 02/25/2016 +| +| Implementation by: +| Ross C. Walker (SDSC) +| Scott Le Grand (nVIDIA) +| +| Precision model in use: +| [SPFP] - Single Precision Forces, 64-bit Fixed Point +| Accumulation. (Default) +| +|-------------------------------------------------------- + +|----------------- CITATION INFORMATION ----------------- +| +| When publishing work that utilized the CUDA version +| of AMBER, please cite the following in addition to +| the regular AMBER citations: +| +| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan +| Poole; Scott Le Grand; Ross C. Walker "Routine +| microsecond molecular dynamics simulations with +| AMBER - Part II: Particle Mesh Ewald", J. Chem. +| Theory Comput., 2013, 9 (9), pp3878-3888, +| DOI: 10.1021/ct400314y. +| +| - Andreas W. Goetz; Mark J. Williamson; Dong Xu; +| Duncan Poole; Scott Le Grand; Ross C. Walker +| "Routine microsecond molecular dynamics simulations +| with AMBER - Part I: Generalized Born", J. Chem. +| Theory Comput., 2012, 8 (5), pp1542-1555. +| +| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker +| "SPFP: Speed without compromise - a mixed precision +| model for GPU accelerated molecular dynamics +| simulations.", Comp. Phys. Comm., 2013, 184 +| pp374-380, DOI: 10.1016/j.cpc.2012.09.022 +| +|-------------------------------------------------------- + +|------------------- GPU DEVICE INFO -------------------- +| +| CUDA_VISIBLE_DEVICES: 2 +| CUDA Capable Devices Detected: 1 +| CUDA Device ID in use: 0 +| CUDA Device Name: GeForce GTX 1080 Ti +| CUDA Device Global Mem Size: 11172 MB +| CUDA Device Num Multiprocessors: 28 +| CUDA Device Core Freq: 1.58 GHz +| +|-------------------------------------------------------- + + +| Conditional Compilation Defines Used: +| PUBFFT +| BINTRAJ +| CUDA +| EMIL + +| Largest sphere to fit in unit cell has radius = 17.062 + +| New format PARM file being parsed. +| Version = 1.000 Date = 09/25/17 Time = 14:56:00 + +| Note: 1-4 EEL scale factors are being read from the topology file. + +| Note: 1-4 VDW scale factors are being read from the topology file. +| Duplicated 0 dihedrals + +| Duplicated 0 dihedrals + +-------------------------------------------------------------------------------- + 1. RESOURCE USE: +-------------------------------------------------------------------------------- + + getting box info from netcdf restart file + NATOM = 5986 NTYPES = 15 NBONH = 5926 MBONA = 62 + NTHETH = 94 MTHETA = 84 NPHIH = 149 MPHIA = 130 + NHPARM = 0 NPARM = 0 NNB = 8354 NRES = 1962 + NBONA = 62 NTHETA = 84 NPHIA = 130 NUMBND = 20 + NUMANG = 30 NPTRA = 21 NATYP = 16 NPHB = 1 + IFBOX = 1 NMXRS = 53 IFCAP = 0 NEXTRA = 0 + NCOPY = 0 + +| Coordinate Index Table dimensions: 9 9 7 +| Direct force subcell size = 4.5418 4.7790 4.8749 + + BOX TYPE: RECTILINEAR + +-------------------------------------------------------------------------------- + 2. CONTROL DATA FOR THE RUN +-------------------------------------------------------------------------------- + +INT + +General flags: + imin = 0, nmropt = 0 + +Nature and format of input: + ntx = 5, irest = 1, ntrx = 1 + +Nature and format of output: + ntxo = 2, ntpr = 1000, ntrx = 1, ntwr = 50000 + iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 1000 + ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 + +Potential function: + ntf = 1, ntb = 2, igb = 0, nsnb = 25 + ipol = 0, gbsa = 0, iesp = 0 + dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 + +Frozen or restrained atoms: + ibelly = 0, ntr = 0 + +Molecular dynamics: + nstlim = 500000, nscm = 1000, nrespa = 1 + t = 0.00000, dt = 0.00200, vlimit = -1.00000 + +Langevin dynamics temperature regulation: + ig = 914176 + temp0 = 298.00000, tempi = 0.00000, gamma_ln= 2.00000 + +Pressure regulation: + ntp = 1 + pres0 = 1.01325, comp = 44.60000, taup = 2.00000 + Monte-Carlo Barostat: + mcbarint = 100 + +SHAKE: + ntc = 2, jfastw = 0 + tol = 0.00001 + +Free energy options: + icfe = 1, ifsc = 0, klambda = 1 + clambda = 0.0000, scalpha = 0.5000, scbeta = 12.0000 + sceeorder = 2 + dynlmb = 0.0000 logdvdl = 0 + +| Intermolecular bonds treatment: +| no_intermolecular_bonds = 1 + +| Energy averages sample interval: +| ene_avg_sampling = 1 + +Ewald parameters: + verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 + vdwmeth = 1, eedmeth = 1, netfrc = 1 + Box X = 40.877 Box Y = 43.011 Box Z = 34.124 + Alpha = 90.000 Beta = 90.000 Gamma = 90.000 + NFFT1 = 48 NFFT2 = 48 NFFT3 = 36 + Cutoff= 8.000 Tol =0.100E-04 + Ewald Coefficient = 0.34864 + Interpolation order = 4 + TI Mask 1 :1; matches 53 atoms + TI Mask 2 :2; matches 53 atoms + TI region 1: 5933 atoms + TI region 2: 5933 atoms + Checking for mismatched coordinates. + Noshake mask :1,2; matches 106 atoms. +| MONTE CARLO BAROSTAT IMPORTANT NOTE: +| The Monte-Carlo barostat does not require the virial to adjust the system volume. +| Since it is an expensive calculation, it is skipped for efficiency. A side-effect +| is that the reported pressure is always 0 because it is not calculated. + +-------------------------------------------------------------------------------- + 3. ATOMIC COORDINATES AND VELOCITIES +-------------------------------------------------------------------------------- + +INT + begin time read from input coords = 20.000 ps + + + Number of triangulated 3-point waters found: 1960 + Removing shake constraints from C30 INT 1 -- H52 INT 1 + Removing shake constraints from C30 INT 1 -- H53 INT 1 + Removing shake constraints from C30 INT 1 -- H51 INT 1 + Removing shake constraints from C26 INT 1 -- H47 INT 1 + Removing shake constraints from C26 INT 1 -- H48 INT 1 + Removing shake constraints from C26 INT 1 -- H49 INT 1 + Removing shake constraints from C24 INT 1 -- H46 INT 1 + Removing shake constraints from N27 INT 1 -- H50 INT 1 + Removing shake constraints from C21 INT 1 -- H45 INT 1 + Removing shake constraints from C20 INT 1 -- H42 INT 1 + Removing shake constraints from C20 INT 1 -- H43 INT 1 + Removing shake constraints from C20 INT 1 -- H44 INT 1 + Removing shake constraints from C16 INT 1 -- H40 INT 1 + Removing shake constraints from C16 INT 1 -- H41 INT 1 + Removing shake constraints from N13 INT 1 -- H39 INT 1 + Removing shake constraints from N9 INT 1 -- H38 INT 1 + Removing shake constraints from N9 INT 1 -- H37 INT 1 + Removing shake constraints from C7 INT 1 -- H36 INT 1 + Removing shake constraints from C2 INT 1 -- H34 INT 1 + Removing shake constraints from C2 INT 1 -- H35 INT 1 + Removing shake constraints from C1 INT 1 -- H31 INT 1 + Removing shake constraints from C1 INT 1 -- H32 INT 1 + Removing shake constraints from C1 INT 1 -- H33 INT 1 + Removing shake constraints from C30 L1 2 -- H52 L1 2 + Removing shake constraints from C30 L1 2 -- H53 L1 2 + Removing shake constraints from C30 L1 2 -- H51 L1 2 + Removing shake constraints from C26 L1 2 -- H47 L1 2 + Removing shake constraints from C26 L1 2 -- H48 L1 2 + Removing shake constraints from C26 L1 2 -- H49 L1 2 + Removing shake constraints from C24 L1 2 -- H46 L1 2 + Removing shake constraints from N27 L1 2 -- H50 L1 2 + Removing shake constraints from C21 L1 2 -- H45 L1 2 + Removing shake constraints from C20 L1 2 -- H42 L1 2 + Removing shake constraints from C20 L1 2 -- H43 L1 2 + Removing shake constraints from C20 L1 2 -- H44 L1 2 + Removing shake constraints from C16 L1 2 -- H40 L1 2 + Removing shake constraints from C16 L1 2 -- H41 L1 2 + Removing shake constraints from N13 L1 2 -- H39 L1 2 + Removing shake constraints from N9 L1 2 -- H38 L1 2 + Removing shake constraints from N9 L1 2 -- H37 L1 2 + Removing shake constraints from C7 L1 2 -- H36 L1 2 + Removing shake constraints from C2 L1 2 -- H34 L1 2 + Removing shake constraints from C2 L1 2 -- H35 L1 2 + Removing shake constraints from C1 L1 2 -- H31 L1 2 + Removing shake constraints from C1 L1 2 -- H32 L1 2 + Removing shake constraints from C1 L1 2 -- H33 L1 2 + Number of shake restraints removed: 46 + + Sum of charges for TI region 1 = 0.00001100 + Forcing neutrality... + + + Sum of charges for TI region 2 = -0.00001000 + Forcing neutrality... + +| Dynamic Memory, Types Used: +| Reals 428736 +| Integers 234688 + +| Nonbonded Pairs Initial Allocation: 999811 + +| GPU memory information (estimate): +| KB of GPU memory in use: 34113 +| KB of CPU memory in use: 8001 + diff --git a/src/alchemtest/amber/testfiles/no_results_section.out b/src/alchemtest/amber/testfiles/no_results_section.out new file mode 100644 index 0000000..c859cd9 --- /dev/null +++ b/src/alchemtest/amber/testfiles/no_results_section.out @@ -0,0 +1 @@ +File without the RESULT section \ No newline at end of file diff --git a/src/alchemtest/amber/testfiles/no_temp0_setted.descr.rst b/src/alchemtest/amber/testfiles/no_temp0_setted.descr.rst new file mode 100644 index 0000000..dff7fa0 --- /dev/null +++ b/src/alchemtest/amber/testfiles/no_temp0_setted.descr.rst @@ -0,0 +1 @@ +File with temp0 not setted \ No newline at end of file diff --git a/src/alchemtest/amber/testfiles/no_temp0_setted.out b/src/alchemtest/amber/testfiles/no_temp0_setted.out new file mode 100644 index 0000000..a3d6164 --- /dev/null +++ b/src/alchemtest/amber/testfiles/no_temp0_setted.out @@ -0,0 +1,445 @@ + + ------------------------------------------------------- + Amber 16 PMEMD 2016 + ------------------------------------------------------- + +| PMEMD implementation of SANDER, Release 16 + +| Run on 09/25/2017 at 15:27:20 + +| Executable path: /software/amber16_latest_patched/bin/pmemd.cuda +| Working directory: /free_energy/17124-1~18637-1/solvated/charge/0.00 +| Hostname: stxcompute013 + + [-O]verwriting output + +File Assignments: +| MDIN: ti.in +| MDOUT: ti-0.00.out +| INPCRD: heat-0.00.rst7 +| PARM: ti.parm7 +| RESTRT: ti-0.00.rst7 +| REFC: heat-0.00.rst7 +| MDVEL: mdvel +| MDEN: ti-0.00.en +| MDCRD: ti-0.00.nc +| MDINFO: ti-0.00.info +| MDFRC: mdfrc + + + Here is the input file: + +TI/FEP, NpT, charge transformation + &cntrl + ! please adjust namelist parameters to your needs! + + ! parameters for general MD + imin = 0, nstlim = 500000, irest = 1, ntx = 5, dt = 0.002, + ntt = 3, gamma_ln = 2.0, ig = -1, + ntb = 2, + ntp = 1, barostat = 2, pres0 = 1.01325, taup = 2.0, + ntwe = 1000, ntwx = 10000, ntpr = 1000, ntwr = 50000, ntave = 50000, + ioutfm = 1, iwrap = 1, ntxo = 2, + + ! parameters for alchemical free energy simulation + ntc = 2, ntf = 1, + noshakemask = ':1,2', + + icfe = 1, ifsc = 0, clambda = 0.00, scalpha = 0.5, scbeta = 12.0, + ifmbar = 0, bar_intervall = 500, bar_l_min = 0.0, bar_l_max = 1.0, + bar_l_incr = 0.1, ! ntpr = bar_intervall for alchemical analysis tool + + timask1=':1', timask2=':2', +scmask1='', +scmask2='', + crgmask = '', + / + &ewald + / + + +Note: ig = -1. Setting random seed to 914176 based on wallclock time in + microseconds. +| irandom = 1, using AMBER's internal random number generator (default). + +|--------------------- INFORMATION ---------------------- +| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. +| Version 16.0.0 +| +| 02/25/2016 +| +| Implementation by: +| Ross C. Walker (SDSC) +| Scott Le Grand (nVIDIA) +| +| Precision model in use: +| [SPFP] - Single Precision Forces, 64-bit Fixed Point +| Accumulation. (Default) +| +|-------------------------------------------------------- + +|----------------- CITATION INFORMATION ----------------- +| +| When publishing work that utilized the CUDA version +| of AMBER, please cite the following in addition to +| the regular AMBER citations: +| +| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan +| Poole; Scott Le Grand; Ross C. Walker "Routine +| microsecond molecular dynamics simulations with +| AMBER - Part II: Particle Mesh Ewald", J. Chem. +| Theory Comput., 2013, 9 (9), pp3878-3888, +| DOI: 10.1021/ct400314y. +| +| - Andreas W. Goetz; Mark J. Williamson; Dong Xu; +| Duncan Poole; Scott Le Grand; Ross C. Walker +| "Routine microsecond molecular dynamics simulations +| with AMBER - Part I: Generalized Born", J. Chem. +| Theory Comput., 2012, 8 (5), pp1542-1555. +| +| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker +| "SPFP: Speed without compromise - a mixed precision +| model for GPU accelerated molecular dynamics +| simulations.", Comp. Phys. Comm., 2013, 184 +| pp374-380, DOI: 10.1016/j.cpc.2012.09.022 +| +|-------------------------------------------------------- + +|------------------- GPU DEVICE INFO -------------------- +| +| CUDA_VISIBLE_DEVICES: 2 +| CUDA Capable Devices Detected: 1 +| CUDA Device ID in use: 0 +| CUDA Device Name: GeForce GTX 1080 Ti +| CUDA Device Global Mem Size: 11172 MB +| CUDA Device Num Multiprocessors: 28 +| CUDA Device Core Freq: 1.58 GHz +| +|-------------------------------------------------------- + + +| Conditional Compilation Defines Used: +| PUBFFT +| BINTRAJ +| CUDA +| EMIL + +| Largest sphere to fit in unit cell has radius = 17.062 + +| New format PARM file being parsed. +| Version = 1.000 Date = 09/25/17 Time = 14:56:00 + +| Note: 1-4 EEL scale factors are being read from the topology file. + +| Note: 1-4 VDW scale factors are being read from the topology file. +| Duplicated 0 dihedrals + +| Duplicated 0 dihedrals + +-------------------------------------------------------------------------------- + 1. RESOURCE USE: +-------------------------------------------------------------------------------- + + getting box info from netcdf restart file + NATOM = 5986 NTYPES = 15 NBONH = 5926 MBONA = 62 + NTHETH = 94 MTHETA = 84 NPHIH = 149 MPHIA = 130 + NHPARM = 0 NPARM = 0 NNB = 8354 NRES = 1962 + NBONA = 62 NTHETA = 84 NPHIA = 130 NUMBND = 20 + NUMANG = 30 NPTRA = 21 NATYP = 16 NPHB = 1 + IFBOX = 1 NMXRS = 53 IFCAP = 0 NEXTRA = 0 + NCOPY = 0 + +| Coordinate Index Table dimensions: 9 9 7 +| Direct force subcell size = 4.5418 4.7790 4.8749 + + BOX TYPE: RECTILINEAR + +-------------------------------------------------------------------------------- + 2. CONTROL DATA FOR THE RUN +-------------------------------------------------------------------------------- + +INT + +General flags: + imin = 0, nmropt = 0 + +Nature and format of input: + ntx = 5, irest = 1, ntrx = 1 + +Nature and format of output: + ntxo = 2, ntpr = 1000, ntrx = 1, ntwr = 50000 + iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 1000 + ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 + +Potential function: + ntf = 1, ntb = 2, igb = 0, nsnb = 25 + ipol = 0, gbsa = 0, iesp = 0 + dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 + +Frozen or restrained atoms: + ibelly = 0, ntr = 0 + +Molecular dynamics: + nstlim = 500000, nscm = 1000, nrespa = 1 + t = 0.00000, dt = 0.00200, vlimit = -1.00000 + +Pressure regulation: + ntp = 1 + pres0 = 1.01325, comp = 44.60000, taup = 2.00000 + Monte-Carlo Barostat: + mcbarint = 100 + +SHAKE: + ntc = 2, jfastw = 0 + tol = 0.00001 + +Free energy options: + icfe = 1, ifsc = 0, klambda = 1 + clambda = 0.0000, scalpha = 0.5000, scbeta = 12.0000 + sceeorder = 2 + dynlmb = 0.0000 logdvdl = 0 + +| Intermolecular bonds treatment: +| no_intermolecular_bonds = 1 + +| Energy averages sample interval: +| ene_avg_sampling = 1 + +Ewald parameters: + verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 + vdwmeth = 1, eedmeth = 1, netfrc = 1 + Box X = 40.877 Box Y = 43.011 Box Z = 34.124 + Alpha = 90.000 Beta = 90.000 Gamma = 90.000 + NFFT1 = 48 NFFT2 = 48 NFFT3 = 36 + Cutoff= 8.000 Tol =0.100E-04 + Ewald Coefficient = 0.34864 + Interpolation order = 4 + TI Mask 1 :1; matches 53 atoms + TI Mask 2 :2; matches 53 atoms + TI region 1: 5933 atoms + TI region 2: 5933 atoms + Checking for mismatched coordinates. + Noshake mask :1,2; matches 106 atoms. +| MONTE CARLO BAROSTAT IMPORTANT NOTE: +| The Monte-Carlo barostat does not require the virial to adjust the system volume. +| Since it is an expensive calculation, it is skipped for efficiency. A side-effect +| is that the reported pressure is always 0 because it is not calculated. + +-------------------------------------------------------------------------------- + 3. ATOMIC COORDINATES AND VELOCITIES +-------------------------------------------------------------------------------- + +INT + begin time read from input coords = 20.000 ps + + + Number of triangulated 3-point waters found: 1960 + Removing shake constraints from C30 INT 1 -- H52 INT 1 + Removing shake constraints from C30 INT 1 -- H53 INT 1 + Removing shake constraints from C30 INT 1 -- H51 INT 1 + Removing shake constraints from C26 INT 1 -- H47 INT 1 + Removing shake constraints from C26 INT 1 -- H48 INT 1 + Removing shake constraints from C26 INT 1 -- H49 INT 1 + Removing shake constraints from C24 INT 1 -- H46 INT 1 + Removing shake constraints from N27 INT 1 -- H50 INT 1 + Removing shake constraints from C21 INT 1 -- H45 INT 1 + Removing shake constraints from C20 INT 1 -- H42 INT 1 + Removing shake constraints from C20 INT 1 -- H43 INT 1 + Removing shake constraints from C20 INT 1 -- H44 INT 1 + Removing shake constraints from C16 INT 1 -- H40 INT 1 + Removing shake constraints from C16 INT 1 -- H41 INT 1 + Removing shake constraints from N13 INT 1 -- H39 INT 1 + Removing shake constraints from N9 INT 1 -- H38 INT 1 + Removing shake constraints from N9 INT 1 -- H37 INT 1 + Removing shake constraints from C7 INT 1 -- H36 INT 1 + Removing shake constraints from C2 INT 1 -- H34 INT 1 + Removing shake constraints from C2 INT 1 -- H35 INT 1 + Removing shake constraints from C1 INT 1 -- H31 INT 1 + Removing shake constraints from C1 INT 1 -- H32 INT 1 + Removing shake constraints from C1 INT 1 -- H33 INT 1 + Removing shake constraints from C30 L1 2 -- H52 L1 2 + Removing shake constraints from C30 L1 2 -- H53 L1 2 + Removing shake constraints from C30 L1 2 -- H51 L1 2 + Removing shake constraints from C26 L1 2 -- H47 L1 2 + Removing shake constraints from C26 L1 2 -- H48 L1 2 + Removing shake constraints from C26 L1 2 -- H49 L1 2 + Removing shake constraints from C24 L1 2 -- H46 L1 2 + Removing shake constraints from N27 L1 2 -- H50 L1 2 + Removing shake constraints from C21 L1 2 -- H45 L1 2 + Removing shake constraints from C20 L1 2 -- H42 L1 2 + Removing shake constraints from C20 L1 2 -- H43 L1 2 + Removing shake constraints from C20 L1 2 -- H44 L1 2 + Removing shake constraints from C16 L1 2 -- H40 L1 2 + Removing shake constraints from C16 L1 2 -- H41 L1 2 + Removing shake constraints from N13 L1 2 -- H39 L1 2 + Removing shake constraints from N9 L1 2 -- H38 L1 2 + Removing shake constraints from N9 L1 2 -- H37 L1 2 + Removing shake constraints from C7 L1 2 -- H36 L1 2 + Removing shake constraints from C2 L1 2 -- H34 L1 2 + Removing shake constraints from C2 L1 2 -- H35 L1 2 + Removing shake constraints from C1 L1 2 -- H31 L1 2 + Removing shake constraints from C1 L1 2 -- H32 L1 2 + Removing shake constraints from C1 L1 2 -- H33 L1 2 + Number of shake restraints removed: 46 + + Sum of charges for TI region 1 = 0.00001100 + Forcing neutrality... + + + Sum of charges for TI region 2 = -0.00001000 + Forcing neutrality... + +| Dynamic Memory, Types Used: +| Reals 428736 +| Integers 234688 + +| Nonbonded Pairs Initial Allocation: 999811 + +| GPU memory information (estimate): +| KB of GPU memory in use: 34113 +| KB of CPU memory in use: 8001 + +-------------------------------------------------------------------------------- + 4. RESULTS +-------------------------------------------------------------------------------- + + --------------------------------------------------- + APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION + using 5000.0 points per unit in tabled values + TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff +| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 +| CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960 + --------------------------------------------------- +|--------------------------------------------------- +| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION +| with 50.0 points per unit in tabled values +| Relative Error Limit not exceeded for r .gt. 2.47 +| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION +| with 50.0 points per unit in tabled values +| Relative Error Limit not exceeded for r .gt. 2.89 +|--------------------------------------------------- + +| TI region 1 + + + NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 282.57 PRESS = 0.0 + Etot = -16242.4953 EKtot = 3352.8884 EPtot = -19595.3837 + BOND = 20.2632 ANGLE = 23.4064 DIHED = 22.6658 + 1-4 NB = 13.3233 1-4 EEL = -636.1843 VDWAALS = 3034.6072 + EELEC = -22073.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60747.2943 + Density = 0.9766 + DV/DL = -46.0753 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 282.57 PRESS = 0.0 + Etot = -16242.4951 EKtot = 3352.8887 EPtot = -19595.3837 + BOND = 20.2632 ANGLE = 23.4064 DIHED = 22.6658 + 1-4 NB = 13.3233 1-4 EEL = -636.1843 VDWAALS = 3034.6072 + EELEC = -22073.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60747.2943 + Density = 0.9766 + DV/DL = -46.0753 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 290.26 PRESS = 0.0 + Etot = -15568.3835 EKtot = 3444.0774 EPtot = -19012.4609 + BOND = 22.1903 ANGLE = 18.1007 DIHED = 21.6294 + 1-4 NB = 16.7789 1-4 EEL = -640.8966 VDWAALS = 2766.1885 + EELEC = -21216.4521 EHBOND = 0.0000 RESTRAINT = 0.0000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60573.2367 + Density = 0.9794 + DV/DL = -47.1130 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 290.26 PRESS = 0.0 + Etot = -15568.3835 EKtot = 3444.0774 EPtot = -19012.4609 + BOND = 22.1903 ANGLE = 18.1007 DIHED = 21.6294 + 1-4 NB = 16.7789 1-4 EEL = -640.8966 VDWAALS = 2766.1885 + EELEC = -21216.4521 EHBOND = 0.0000 RESTRAINT = 0.0000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60573.2367 + Density = 0.9794 + DV/DL = -47.1130 + ------------------------------------------------------------------------------ + + + +-------------------------------------------------------------------------------- + 5. TIMINGS +-------------------------------------------------------------------------------- + +| NonSetup CPU Time in Major Routines: +| +| Routine Sec % +| ------------------------------ +| Nonbond 207.14 80.35 +| Bond 0.00 0.00 +| Angle 0.00 0.00 +| Dihedral 0.00 0.00 +| Shake 4.49 1.74 +| RunMD 44.23 17.16 +| Other 1.93 0.75 +| ------------------------------ +| Total 257.79 + +| PME Nonbond Pairlist CPU Time: +| +| Routine Sec % +| --------------------------------- +| Set Up Cit 0.00 0.00 +| Build List 0.00 0.00 +| --------------------------------- +| Total 0.00 0.00 + +| PME Direct Force CPU Time: +| +| Routine Sec % +| --------------------------------- +| NonBonded Calc 0.00 0.00 +| Exclude Masked 0.00 0.00 +| Other 0.42 0.16 +| --------------------------------- +| Total 0.42 0.16 + +| PME Reciprocal Force CPU Time: +| +| Routine Sec % +| --------------------------------- +| 1D bspline 0.00 0.00 +| Grid Charges 0.00 0.00 +| Scalar Sum 0.00 0.00 +| Gradient Sum 0.00 0.00 +| FFT 0.00 0.00 +| --------------------------------- +| Total 0.00 0.00 + +| Final Performance Info: +| ----------------------------------------------------- +| Average timings for last 36000 steps: +| Elapsed(s) = 18.58 Per Step(ms) = 0.52 +| ns/day = 334.81 seconds/ns = 258.06 +| +| Average timings for all steps: +| Elapsed(s) = 259.14 Per Step(ms) = 0.52 +| ns/day = 333.41 seconds/ns = 259.14 +| ----------------------------------------------------- + +| Setup CPU time: 0.90 seconds +| NonSetup CPU time: 257.79 seconds +| Total CPU time: 258.70 seconds 0.07 hours + +| Setup wall time: 1 seconds +| NonSetup wall time: 259 seconds +| Total wall time: 260 seconds 0.07 hours diff --git a/src/alchemtest/amber/testfiles/no_useful_data.descr.rst b/src/alchemtest/amber/testfiles/no_useful_data.descr.rst new file mode 100644 index 0000000..97817fb --- /dev/null +++ b/src/alchemtest/amber/testfiles/no_useful_data.descr.rst @@ -0,0 +1 @@ +File without useful data, truncated after the header \ No newline at end of file diff --git a/src/alchemtest/amber/testfiles/no_useful_data.out b/src/alchemtest/amber/testfiles/no_useful_data.out new file mode 100644 index 0000000..8505314 --- /dev/null +++ b/src/alchemtest/amber/testfiles/no_useful_data.out @@ -0,0 +1,4 @@ + + ------------------------------------------------------- + Amber 16 PMEMD 2016 + ------------------------------------------------------- diff --git a/src/alchemtest/amber/files_to_check/none_in_mbar.descr.rst b/src/alchemtest/amber/testfiles/none_in_mbar.descr.rst similarity index 100% rename from src/alchemtest/amber/files_to_check/none_in_mbar.descr.rst rename to src/alchemtest/amber/testfiles/none_in_mbar.descr.rst diff --git a/src/alchemtest/amber/testfiles/none_in_mbar.out b/src/alchemtest/amber/testfiles/none_in_mbar.out new file mode 100644 index 0000000..4559a8c --- /dev/null +++ b/src/alchemtest/amber/testfiles/none_in_mbar.out @@ -0,0 +1,475 @@ + + ------------------------------------------------------- + Amber 16 PMEMD 2016 + ------------------------------------------------------- + +| PMEMD implementation of SANDER, Release 16 + +| Run on 12/31/2017 at 13:28:12 + +| Executable path: /home/ballen/amber16mbar/bin/pmemd.cuda +| Working directory: /home/ballen/inputs_for_FEP/Bace_LE/free_energy_mbar/CAT-13d~CAT-17a/complex/decharge/0.00 +| Hostname: stxcompute018 + + [-O]verwriting output + +File Assignments: +| MDIN: ti.in +| MDOUT: ti-0.00.out +| INPCRD: heat-0.00.rst7 +| PARM: ti.parm7 +| RESTRT: ti-0.00.rst7 +| REFC: heat-0.00.rst7 +| MDVEL: mdvel +| MDEN: ti-0.00.en +| MDCRD: ti-0.00.nc +| MDINFO: ti-0.00.info +| MDFRC: mdfrc + + + Here is the input file: + +TI/FEP, NpT, decharge transformation + &cntrl + ! please adjust namelist parameters to your needs! + + ! parameters for general MD + imin = 0, nstlim = 500000, irest = 1, ntx = 5, dt = 0.002, + ntt = 3, temp0 = 298.0, gamma_ln = 2.0, ig = -1, + ntb = 2, + ntp = 1, barostat = 2, pres0 = 1.01325, taup = 2.0, + ntwe = 100, ntwx = 10000, ntpr = 1000, ntwr = 50000, ntave = 50000, + ioutfm = 1, iwrap = 1, ntxo = 2, + + ! parameters for alchemical free energy simulation + ntc = 2, ntf = 1, + noshakemask = ':1,2', + + icfe = 1, ifsc = 0, clambda = 0.00, scalpha = 0.5, scbeta = 12.0, + ifmbar = 1, mbar_lambda = 0.00 0.25 0.50 0.75 1.00, + mbar_states = 5, bar_intervall = 1000, ! ntpr = bar_intervall for alchemical + + timask1=':1', timask2=':2', +scmask1='', +scmask2='', + crgmask = ':2@H34', + / + &ewald + / + + +Note: ig = -1. Setting random seed to 196982 based on wallclock time in + microseconds. +| irandom = 1, using AMBER's internal random number generator (default). + +|--------------------- INFORMATION ---------------------- +| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. +| Version 16.0.0 +| +| 02/25/2016 +| +| Implementation by: +| Ross C. Walker (SDSC) +| Scott Le Grand (nVIDIA) +| +| Precision model in use: +| [SPFP] - Single Precision Forces, 64-bit Fixed Point +| Accumulation. (Default) +| +|-------------------------------------------------------- + +|----------------- CITATION INFORMATION ----------------- +| +| When publishing work that utilized the CUDA version +| of AMBER, please cite the following in addition to +| the regular AMBER citations: +| +| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan +| Poole; Scott Le Grand; Ross C. Walker "Routine +| microsecond molecular dynamics simulations with +| AMBER - Part II: Particle Mesh Ewald", J. Chem. +| Theory Comput., 2013, 9 (9), pp3878-3888, +| DOI: 10.1021/ct400314y. +| +| - Andreas W. Goetz; Mark J. Williamson; Dong Xu; +| Duncan Poole; Scott Le Grand; Ross C. Walker +| "Routine microsecond molecular dynamics simulations +| with AMBER - Part I: Generalized Born", J. Chem. +| Theory Comput., 2012, 8 (5), pp1542-1555. +| +| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker +| "SPFP: Speed without compromise - a mixed precision +| model for GPU accelerated molecular dynamics +| simulations.", Comp. Phys. Comm., 2013, 184 +| pp374-380, DOI: 10.1016/j.cpc.2012.09.022 +| +| When publishing work that utilized the CUDA version +| of TI, BAR, MBAR or FEP please cite the following +| in addition to the regular AMBER GPU citations: +| +| - Daniel J. Mermelstein; Charles Lin; Gard Nelson; +| Rachael Kretsch; J. Andrew McCammon;Ross C. Walker +| "Fast and Flexible GPU Accelerated Binding +| "Free Energy Calculations within the AMBER Molecular +| "Dynamics Package" J. Comp. Chem., 2017, in review. +| +| +|-------------------------------------------------------- + +|------------------- GPU DEVICE INFO -------------------- +| +| CUDA_VISIBLE_DEVICES: 0 +| CUDA Capable Devices Detected: 1 +| CUDA Device ID in use: 0 +| CUDA Device Name: GeForce GTX 1080 Ti +| CUDA Device Global Mem Size: 11172 MB +| CUDA Device Num Multiprocessors: 28 +| CUDA Device Core Freq: 1.58 GHz +| +|-------------------------------------------------------- + + +| Conditional Compilation Defines Used: +| PUBFFT +| BINTRAJ +| CUDA +| EMIL + +| Largest sphere to fit in unit cell has radius = 33.603 + +| New format PARM file being parsed. +| Version = 1.000 Date = 12/18/17 Time = 17:41:55 + +| Note: 1-4 EEL scale factors are being read from the topology file. + +| Note: 1-4 VDW scale factors are being read from the topology file. +| Duplicated 0 dihedrals + +| Duplicated 0 dihedrals + +-------------------------------------------------------------------------------- + 1. RESOURCE USE: +-------------------------------------------------------------------------------- + + getting box info from netcdf restart file + NATOM = 46594 NTYPES = 28 NBONH = 43476 MBONA = 3193 + NTHETH = 6829 MTHETA = 4351 NPHIH = 13982 MPHIA = 13700 + NHPARM = 0 NPARM = 0 NNB = 87745 NRES = 13889 + NBONA = 3193 NTHETA = 4351 NPHIA = 13700 NUMBND = 89 + NUMANG = 195 NPTRA = 203 NATYP = 50 NPHB = 1 + IFBOX = 1 NMXRS = 43 IFCAP = 0 NEXTRA = 0 + NCOPY = 0 + +| Coordinate Index Table dimensions: 19 14 17 +| Direct force subcell size = 4.6260 4.8005 4.6240 + + BOX TYPE: RECTILINEAR + +-------------------------------------------------------------------------------- + 2. CONTROL DATA FOR THE RUN +-------------------------------------------------------------------------------- + +L0 + +General flags: + imin = 0, nmropt = 0 + +Nature and format of input: + ntx = 5, irest = 1, ntrx = 1 + +Nature and format of output: + ntxo = 2, ntpr = 1000, ntrx = 1, ntwr = 50000 + iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 100 + ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 + +Potential function: + ntf = 1, ntb = 2, igb = 0, nsnb = 25 + ipol = 0, gbsa = 0, iesp = 0 + dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 + +Frozen or restrained atoms: + ibelly = 0, ntr = 0 + +Molecular dynamics: + nstlim = 500000, nscm = 1000, nrespa = 1 + t = 0.00000, dt = 0.00200, vlimit = -1.00000 + +Langevin dynamics temperature regulation: + ig = 196982 + temp0 = 298.00000, tempi = 0.00000, gamma_ln= 2.00000 + +Pressure regulation: + ntp = 1 + pres0 = 1.01325, comp = 44.60000, taup = 2.00000 + Monte-Carlo Barostat: + mcbarint = 100 + +SHAKE: + ntc = 2, jfastw = 0 + tol = 0.00001 + +Free energy options: + icfe = 1, ifsc = 0, klambda = 1 + clambda = 0.0000, scalpha = 0.5000, scbeta = 12.0000 + sceeorder = 2 + dynlmb = 0.0000 logdvdl = 0 + +FEP MBAR options: + ifmbar = 1, bar_intervall = 1000 + mbar_states = 5 + +| Intermolecular bonds treatment: +| no_intermolecular_bonds = 1 + +| Energy averages sample interval: +| ene_avg_sampling = 1 + +Ewald parameters: + verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 + vdwmeth = 1, eedmeth = 1, netfrc = 1 + Box X = 87.894 Box Y = 67.207 Box Z = 78.608 + Alpha = 90.000 Beta = 90.000 Gamma = 90.000 + NFFT1 = 96 NFFT2 = 64 NFFT3 = 80 + Cutoff= 8.000 Tol =0.100E-04 + Ewald Coefficient = 0.34864 + Interpolation order = 4 + TI Mask 1 :1; matches 43 atoms + TI Mask 2 :2; matches 43 atoms + TI region 1: 46551 atoms + TI region 2: 46551 atoms +Removing charge of 0.1510 from atom 86 +Total charge of 0.15104700 removed from 1 atoms + + MBAR - lambda values considered: + 5 total: 0.0000 0.2500 0.5000 0.7500 1.0000 + Extra energies will be computed 500 times. + Checking for mismatched coordinates. + Noshake mask :1,2; matches 86 atoms. +| MONTE CARLO BAROSTAT IMPORTANT NOTE: +| The Monte-Carlo barostat does not require the virial to adjust the system volume. +| Since it is an expensive calculation, it is skipped for efficiency. A side-effect +| is that the reported pressure is always 0 because it is not calculated. + +-------------------------------------------------------------------------------- + 3. ATOMIC COORDINATES AND VELOCITIES +-------------------------------------------------------------------------------- + +L0 + begin time read from input coords = 20.000 ps + + + Number of triangulated 3-point waters found: 13488 + Removing shake constraints from C22 L0 1 -- H41 L0 1 + Removing shake constraints from C22 L0 1 -- H42 L0 1 + Removing shake constraints from C21 L0 1 -- H39 L0 1 + Removing shake constraints from C21 L0 1 -- H40 L0 1 + Removing shake constraints from C20 L0 1 -- H38 L0 1 + Removing shake constraints from C19 L0 1 -- H37 L0 1 + Removing shake constraints from C18 L0 1 -- H36 L0 1 + Removing shake constraints from C15 L0 1 -- H35 L0 1 + Removing shake constraints from C14 L0 1 -- H34 L0 1 + Removing shake constraints from C13 L0 1 -- H33 L0 1 + Removing shake constraints from C10 L0 1 -- H32 L0 1 + Removing shake constraints from C9 L0 1 -- H31 L0 1 + Removing shake constraints from C8 L0 1 -- H30 L0 1 + Removing shake constraints from N5 L0 1 -- H29 L0 1 + Removing shake constraints from N4 L0 1 -- H43 L0 1 + Removing shake constraints from N4 L0 1 -- H28 L0 1 + Removing shake constraints from C1 L0 1 -- H25 L0 1 + Removing shake constraints from C1 L0 1 -- H26 L0 1 + Removing shake constraints from C1 L0 1 -- H27 L0 1 + Removing shake constraints from C22 L0 2 -- H41 L0 2 + Removing shake constraints from C22 L0 2 -- H42 L0 2 + Removing shake constraints from C21 L0 2 -- H39 L0 2 + Removing shake constraints from C21 L0 2 -- H40 L0 2 + Removing shake constraints from C20 L0 2 -- H38 L0 2 + Removing shake constraints from C19 L0 2 -- H37 L0 2 + Removing shake constraints from C18 L0 2 -- H36 L0 2 + Removing shake constraints from C15 L0 2 -- H35 L0 2 + Removing shake constraints from C14 L0 2 -- H34 L0 2 + Removing shake constraints from C13 L0 2 -- H33 L0 2 + Removing shake constraints from C10 L0 2 -- H32 L0 2 + Removing shake constraints from C9 L0 2 -- H31 L0 2 + Removing shake constraints from C8 L0 2 -- H30 L0 2 + Removing shake constraints from N5 L0 2 -- H29 L0 2 + Removing shake constraints from N4 L0 2 -- H43 L0 2 + Removing shake constraints from N4 L0 2 -- H28 L0 2 + Removing shake constraints from C1 L0 2 -- H25 L0 2 + Removing shake constraints from C1 L0 2 -- H26 L0 2 + Removing shake constraints from C1 L0 2 -- H27 L0 2 + Number of shake restraints removed: 38 + + Sum of charges for TI region 1 = 0.00001978 + Forcing neutrality... + + + Sum of charges for TI region 2 = -0.15102723 + Assuming uniform neutralizing plasma + +| Dynamic Memory, Types Used: +| Reals 2476819 +| Integers 2359000 + +| Nonbonded Pairs Initial Allocation: 7782362 + +| GPU memory information (estimate): +| KB of GPU memory in use: 240163 +| KB of CPU memory in use: 52663 + +-------------------------------------------------------------------------------- + 4. RESULTS +-------------------------------------------------------------------------------- + +| MC Barostat: Decreasing size of volume moves + +MBAR Energy analysis: +Energy at 0.0000 = -143953.8045 +Energy at 0.2500 = -143954.5926 +Energy at 0.5000 = -143955.3806 +Energy at 0.7500 = -143956.1687 +Energy at 1.0000 = -143956.9568 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 283.42 PRESS = 0.0 + Etot = -116854.0994 EKtot = 27099.7051 EPtot = -143953.8045 + BOND = 1181.9188 ANGLE = 3026.9722 DIHED = 4879.9464 + 1-4 NB = 1417.2238 1-4 EEL = 15998.2083 VDWAALS = 17414.5628 + EELEC = -187872.6369 EHBOND = 0.0000 RESTRAINT = 0.0000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 466310.1949 + Density = 1.0217 + DV/DL = -3.1522 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 283.42 PRESS = 0.0 + Etot = -116854.0994 EKtot = 27099.7051 EPtot = -143953.8045 + BOND = 1181.9188 ANGLE = 3026.9722 DIHED = 4879.9464 + 1-4 NB = 1417.2238 1-4 EEL = 15998.2083 VDWAALS = 17414.5628 + EELEC = -187872.6369 EHBOND = 0.0000 RESTRAINT = 0.0000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 466310.1949 + Density = 1.0217 + DV/DL = -3.1522 + ------------------------------------------------------------------------------ + + +MBAR Energy analysis: +Energy at 0.0000 = -140313.2833 +Energy at 0.2500 = -140314.1951 +Energy at 0.5000 = -140315.1068 +Energy at 0.7500 = -140316.0185 +Energy at 1.0000 = -140316.9303 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 294.61 PRESS = 0.0 + Etot = -112143.5528 EKtot = 28169.7305 EPtot = -140313.2833 + BOND = 1216.3564 ANGLE = 3036.6822 DIHED = 4924.3247 + 1-4 NB = 1412.0245 1-4 EEL = 15946.4724 VDWAALS = 15733.1940 + EELEC = -182582.3375 EHBOND = 0.0000 RESTRAINT = 0.0000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 464990.9295 + Density = 1.0246 + DV/DL = -3.6470 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 294.61 PRESS = 0.0 + Etot = -112143.5528 EKtot = 28169.7305 EPtot = -140313.2833 + BOND = 1216.3564 ANGLE = 3036.6822 DIHED = 4924.3247 + 1-4 NB = 1412.0245 1-4 EEL = 15946.4724 VDWAALS = 15733.1940 + EELEC = -182582.3375 EHBOND = 0.0000 RESTRAINT = 0.0000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 464990.9295 + Density = 1.0246 + DV/DL = -3.6470 + ------------------------------------------------------------------------------ + +| MC Barostat: Decreasing size of volume moves + +MBAR Energy analysis: +Energy at 0.0000 = -139406.4280 +Energy at 0.2550 = -139406.8426 +Energy at 0.5000 = -139407.2571 +Energy at 0.7500 = -139407.6717 +Energy at 1.0000 = -139408.0863 + ------------------------------------------------------------------------------ + + +-------------------------------------------------------------------------------- + 5. TIMINGS +-------------------------------------------------------------------------------- + +| NonSetup CPU Time in Major Routines: +| +| Routine Sec % +| ------------------------------ +| Nonbond 207.14 80.35 +| Bond 0.00 0.00 +| Angle 0.00 0.00 +| Dihedral 0.00 0.00 +| Shake 4.49 1.74 +| RunMD 44.23 17.16 +| Other 1.93 0.75 +| ------------------------------ +| Total 257.79 + +| PME Nonbond Pairlist CPU Time: +| +| Routine Sec % +| --------------------------------- +| Set Up Cit 0.00 0.00 +| Build List 0.00 0.00 +| --------------------------------- +| Total 0.00 0.00 + +| PME Direct Force CPU Time: +| +| Routine Sec % +| --------------------------------- +| NonBonded Calc 0.00 0.00 +| Exclude Masked 0.00 0.00 +| Other 0.42 0.16 +| --------------------------------- +| Total 0.42 0.16 + +| PME Reciprocal Force CPU Time: +| +| Routine Sec % +| --------------------------------- +| 1D bspline 0.00 0.00 +| Grid Charges 0.00 0.00 +| Scalar Sum 0.00 0.00 +| Gradient Sum 0.00 0.00 +| FFT 0.00 0.00 +| --------------------------------- +| Total 0.00 0.00 + +| Final Performance Info: +| ----------------------------------------------------- +| Average timings for last 36000 steps: +| Elapsed(s) = 18.58 Per Step(ms) = 0.52 +| ns/day = 334.81 seconds/ns = 258.06 +| +| Average timings for all steps: +| Elapsed(s) = 259.14 Per Step(ms) = 0.52 +| ns/day = 333.41 seconds/ns = 259.14 +| ----------------------------------------------------- + +| Setup CPU time: 0.90 seconds +| NonSetup CPU time: 257.79 seconds +| Total CPU time: 258.70 seconds 0.07 hours + +| Setup wall time: 1 seconds +| NonSetup wall time: 259 seconds +| Total wall time: 260 seconds 0.07 hours diff --git a/src/alchemtest/amber/files_to_check/not_finished_run.descr.rst b/src/alchemtest/amber/testfiles/not_finished_run.descr.rst similarity index 100% rename from src/alchemtest/amber/files_to_check/not_finished_run.descr.rst rename to src/alchemtest/amber/testfiles/not_finished_run.descr.rst diff --git a/src/alchemtest/amber/testfiles/not_finished_run.out b/src/alchemtest/amber/testfiles/not_finished_run.out new file mode 100644 index 0000000..9d2c00b --- /dev/null +++ b/src/alchemtest/amber/testfiles/not_finished_run.out @@ -0,0 +1,484 @@ + + ------------------------------------------------------- + Amber 16 PMEMD 2016 + ------------------------------------------------------- + +| PMEMD implementation of SANDER, Release 16 + +| Run on 12/31/2017 at 13:28:12 + +| Executable path: /home/ballen/amber16mbar/bin/pmemd.cuda +| Working directory: /home/ballen/inputs_for_FEP/Bace_LE/free_energy_mbar/CAT-13d~CAT-17a/complex/decharge/0.00 +| Hostname: stxcompute018 + + [-O]verwriting output + +File Assignments: +| MDIN: ti.in +| MDOUT: ti-0.00.out +| INPCRD: heat-0.00.rst7 +| PARM: ti.parm7 +| RESTRT: ti-0.00.rst7 +| REFC: heat-0.00.rst7 +| MDVEL: mdvel +| MDEN: ti-0.00.en +| MDCRD: ti-0.00.nc +| MDINFO: ti-0.00.info +| MDFRC: mdfrc + + + Here is the input file: + +TI/FEP, NpT, decharge transformation + &cntrl + ! please adjust namelist parameters to your needs! + + ! parameters for general MD + imin = 0, nstlim = 500000, irest = 1, ntx = 5, dt = 0.002, + ntt = 3, temp0 = 298.0, gamma_ln = 2.0, ig = -1, + ntb = 2, + ntp = 1, barostat = 2, pres0 = 1.01325, taup = 2.0, + ntwe = 100, ntwx = 10000, ntpr = 1000, ntwr = 50000, ntave = 50000, + ioutfm = 1, iwrap = 1, ntxo = 2, + + ! parameters for alchemical free energy simulation + ntc = 2, ntf = 1, + noshakemask = ':1,2', + + icfe = 1, ifsc = 0, clambda = 0.00, scalpha = 0.5, scbeta = 12.0, + ifmbar = 1, mbar_lambda = 0.00 0.25 0.50 0.75 1.00, + mbar_states = 5, bar_intervall = 1000, ! ntpr = bar_intervall for alchemical + + timask1=':1', timask2=':2', +scmask1='', +scmask2='', + crgmask = ':2@H34', + / + &ewald + / + + +Note: ig = -1. Setting random seed to 196982 based on wallclock time in + microseconds. +| irandom = 1, using AMBER's internal random number generator (default). + +|--------------------- INFORMATION ---------------------- +| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. +| Version 16.0.0 +| +| 02/25/2016 +| +| Implementation by: +| Ross C. Walker (SDSC) +| Scott Le Grand (nVIDIA) +| +| Precision model in use: +| [SPFP] - Single Precision Forces, 64-bit Fixed Point +| Accumulation. (Default) +| +|-------------------------------------------------------- + +|----------------- CITATION INFORMATION ----------------- +| +| When publishing work that utilized the CUDA version +| of AMBER, please cite the following in addition to +| the regular AMBER citations: +| +| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan +| Poole; Scott Le Grand; Ross C. Walker "Routine +| microsecond molecular dynamics simulations with +| AMBER - Part II: Particle Mesh Ewald", J. Chem. +| Theory Comput., 2013, 9 (9), pp3878-3888, +| DOI: 10.1021/ct400314y. +| +| - Andreas W. Goetz; Mark J. Williamson; Dong Xu; +| Duncan Poole; Scott Le Grand; Ross C. Walker +| "Routine microsecond molecular dynamics simulations +| with AMBER - Part I: Generalized Born", J. Chem. +| Theory Comput., 2012, 8 (5), pp1542-1555. +| +| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker +| "SPFP: Speed without compromise - a mixed precision +| model for GPU accelerated molecular dynamics +| simulations.", Comp. Phys. Comm., 2013, 184 +| pp374-380, DOI: 10.1016/j.cpc.2012.09.022 +| +| When publishing work that utilized the CUDA version +| of TI, BAR, MBAR or FEP please cite the following +| in addition to the regular AMBER GPU citations: +| +| - Daniel J. Mermelstein; Charles Lin; Gard Nelson; +| Rachael Kretsch; J. Andrew McCammon;Ross C. Walker +| "Fast and Flexible GPU Accelerated Binding +| "Free Energy Calculations within the AMBER Molecular +| "Dynamics Package" J. Comp. Chem., 2017, in review. +| +| +|-------------------------------------------------------- + +|------------------- GPU DEVICE INFO -------------------- +| +| CUDA_VISIBLE_DEVICES: 0 +| CUDA Capable Devices Detected: 1 +| CUDA Device ID in use: 0 +| CUDA Device Name: GeForce GTX 1080 Ti +| CUDA Device Global Mem Size: 11172 MB +| CUDA Device Num Multiprocessors: 28 +| CUDA Device Core Freq: 1.58 GHz +| +|-------------------------------------------------------- + + +| Conditional Compilation Defines Used: +| PUBFFT +| BINTRAJ +| CUDA +| EMIL + +| Largest sphere to fit in unit cell has radius = 33.603 + +| New format PARM file being parsed. +| Version = 1.000 Date = 12/18/17 Time = 17:41:55 + +| Note: 1-4 EEL scale factors are being read from the topology file. + +| Note: 1-4 VDW scale factors are being read from the topology file. +| Duplicated 0 dihedrals + +| Duplicated 0 dihedrals + +-------------------------------------------------------------------------------- + 1. RESOURCE USE: +-------------------------------------------------------------------------------- + + getting box info from netcdf restart file + NATOM = 46594 NTYPES = 28 NBONH = 43476 MBONA = 3193 + NTHETH = 6829 MTHETA = 4351 NPHIH = 13982 MPHIA = 13700 + NHPARM = 0 NPARM = 0 NNB = 87745 NRES = 13889 + NBONA = 3193 NTHETA = 4351 NPHIA = 13700 NUMBND = 89 + NUMANG = 195 NPTRA = 203 NATYP = 50 NPHB = 1 + IFBOX = 1 NMXRS = 43 IFCAP = 0 NEXTRA = 0 + NCOPY = 0 + +| Coordinate Index Table dimensions: 19 14 17 +| Direct force subcell size = 4.6260 4.8005 4.6240 + + BOX TYPE: RECTILINEAR + +-------------------------------------------------------------------------------- + 2. CONTROL DATA FOR THE RUN +-------------------------------------------------------------------------------- + +L0 + +General flags: + imin = 0, nmropt = 0 + +Nature and format of input: + ntx = 5, irest = 1, ntrx = 1 + +Nature and format of output: + ntxo = 2, ntpr = 1000, ntrx = 1, ntwr = 50000 + iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 100 + ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 + +Potential function: + ntf = 1, ntb = 2, igb = 0, nsnb = 25 + ipol = 0, gbsa = 0, iesp = 0 + dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 + +Frozen or restrained atoms: + ibelly = 0, ntr = 0 + +Molecular dynamics: + nstlim = 500000, nscm = 1000, nrespa = 1 + t = 0.00000, dt = 0.00200, vlimit = -1.00000 + +Langevin dynamics temperature regulation: + ig = 196982 + temp0 = 298.00000, tempi = 0.00000, gamma_ln= 2.00000 + +Pressure regulation: + ntp = 1 + pres0 = 1.01325, comp = 44.60000, taup = 2.00000 + Monte-Carlo Barostat: + mcbarint = 100 + +SHAKE: + ntc = 2, jfastw = 0 + tol = 0.00001 + +Free energy options: + icfe = 1, ifsc = 0, klambda = 1 + clambda = 0.0000, scalpha = 0.5000, scbeta = 12.0000 + sceeorder = 2 + dynlmb = 0.0000 logdvdl = 0 + +FEP MBAR options: + ifmbar = 1, bar_intervall = 1000 + mbar_states = 5 + +| Intermolecular bonds treatment: +| no_intermolecular_bonds = 1 + +| Energy averages sample interval: +| ene_avg_sampling = 1 + +Ewald parameters: + verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 + vdwmeth = 1, eedmeth = 1, netfrc = 1 + Box X = 87.894 Box Y = 67.207 Box Z = 78.608 + Alpha = 90.000 Beta = 90.000 Gamma = 90.000 + NFFT1 = 96 NFFT2 = 64 NFFT3 = 80 + Cutoff= 8.000 Tol =0.100E-04 + Ewald Coefficient = 0.34864 + Interpolation order = 4 + TI Mask 1 :1; matches 43 atoms + TI Mask 2 :2; matches 43 atoms + TI region 1: 46551 atoms + TI region 2: 46551 atoms +Removing charge of 0.1510 from atom 86 +Total charge of 0.15104700 removed from 1 atoms + + MBAR - lambda values considered: + 5 total: 0.0000 0.2500 0.5000 0.7500 1.0000 + Extra energies will be computed 500 times. + Checking for mismatched coordinates. + Noshake mask :1,2; matches 86 atoms. +| MONTE CARLO BAROSTAT IMPORTANT NOTE: +| The Monte-Carlo barostat does not require the virial to adjust the system volume. +| Since it is an expensive calculation, it is skipped for efficiency. A side-effect +| is that the reported pressure is always 0 because it is not calculated. + +-------------------------------------------------------------------------------- + 3. ATOMIC COORDINATES AND VELOCITIES +-------------------------------------------------------------------------------- + +L0 + begin time read from input coords = 20.000 ps + + + Number of triangulated 3-point waters found: 13488 + Removing shake constraints from C22 L0 1 -- H41 L0 1 + Removing shake constraints from C22 L0 1 -- H42 L0 1 + Removing shake constraints from C21 L0 1 -- H39 L0 1 + Removing shake constraints from C21 L0 1 -- H40 L0 1 + Removing shake constraints from C20 L0 1 -- H38 L0 1 + Removing shake constraints from C19 L0 1 -- H37 L0 1 + Removing shake constraints from C18 L0 1 -- H36 L0 1 + Removing shake constraints from C15 L0 1 -- H35 L0 1 + Removing shake constraints from C14 L0 1 -- H34 L0 1 + Removing shake constraints from C13 L0 1 -- H33 L0 1 + Removing shake constraints from C10 L0 1 -- H32 L0 1 + Removing shake constraints from C9 L0 1 -- H31 L0 1 + Removing shake constraints from C8 L0 1 -- H30 L0 1 + Removing shake constraints from N5 L0 1 -- H29 L0 1 + Removing shake constraints from N4 L0 1 -- H43 L0 1 + Removing shake constraints from N4 L0 1 -- H28 L0 1 + Removing shake constraints from C1 L0 1 -- H25 L0 1 + Removing shake constraints from C1 L0 1 -- H26 L0 1 + Removing shake constraints from C1 L0 1 -- H27 L0 1 + Removing shake constraints from C22 L0 2 -- H41 L0 2 + Removing shake constraints from C22 L0 2 -- H42 L0 2 + Removing shake constraints from C21 L0 2 -- H39 L0 2 + Removing shake constraints from C21 L0 2 -- H40 L0 2 + Removing shake constraints from C20 L0 2 -- H38 L0 2 + Removing shake constraints from C19 L0 2 -- H37 L0 2 + Removing shake constraints from C18 L0 2 -- H36 L0 2 + Removing shake constraints from C15 L0 2 -- H35 L0 2 + Removing shake constraints from C14 L0 2 -- H34 L0 2 + Removing shake constraints from C13 L0 2 -- H33 L0 2 + Removing shake constraints from C10 L0 2 -- H32 L0 2 + Removing shake constraints from C9 L0 2 -- H31 L0 2 + Removing shake constraints from C8 L0 2 -- H30 L0 2 + Removing shake constraints from N5 L0 2 -- H29 L0 2 + Removing shake constraints from N4 L0 2 -- H43 L0 2 + Removing shake constraints from N4 L0 2 -- H28 L0 2 + Removing shake constraints from C1 L0 2 -- H25 L0 2 + Removing shake constraints from C1 L0 2 -- H26 L0 2 + Removing shake constraints from C1 L0 2 -- H27 L0 2 + Number of shake restraints removed: 38 + + Sum of charges for TI region 1 = 0.00001978 + Forcing neutrality... + + + Sum of charges for TI region 2 = -0.15102723 + Assuming uniform neutralizing plasma + +| Dynamic Memory, Types Used: +| Reals 2476819 +| Integers 2359000 + +| Nonbonded Pairs Initial Allocation: 7782362 + +| GPU memory information (estimate): +| KB of GPU memory in use: 240163 +| KB of CPU memory in use: 52663 + +-------------------------------------------------------------------------------- + 4. RESULTS +-------------------------------------------------------------------------------- + +| MC Barostat: Decreasing size of volume moves + +MBAR Energy analysis: +Energy at 0.0000 = -143953.8045 +Energy at 0.2500 = -143954.5926 +Energy at 0.5000 = -143955.3806 +Energy at 0.7500 = -143956.1687 +Energy at 1.0000 = -143956.9568 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 283.42 PRESS = 0.0 + Etot = -116854.0994 EKtot = 27099.7051 EPtot = -143953.8045 + BOND = 1181.9188 ANGLE = 3026.9722 DIHED = 4879.9464 + 1-4 NB = 1417.2238 1-4 EEL = 15998.2083 VDWAALS = 17414.5628 + EELEC = -187872.6369 EHBOND = 0.0000 RESTRAINT = 0.0000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 466310.1949 + Density = 1.0217 + DV/DL = -3.1522 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 283.42 PRESS = 0.0 + Etot = -116854.0994 EKtot = 27099.7051 EPtot = -143953.8045 + BOND = 1181.9188 ANGLE = 3026.9722 DIHED = 4879.9464 + 1-4 NB = 1417.2238 1-4 EEL = 15998.2083 VDWAALS = 17414.5628 + EELEC = -187872.6369 EHBOND = 0.0000 RESTRAINT = 0.0000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 466310.1949 + Density = 1.0217 + DV/DL = -3.1522 + ------------------------------------------------------------------------------ + + +MBAR Energy analysis: +Energy at 0.0000 = -140313.2833 +Energy at 0.2500 = -140314.1951 +Energy at 0.5000 = -140315.1068 +Energy at 0.7500 = -140316.0185 +Energy at 1.0000 = -140316.9303 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 294.61 PRESS = 0.0 + Etot = -112143.5528 EKtot = 28169.7305 EPtot = -140313.2833 + BOND = 1216.3564 ANGLE = 3036.6822 DIHED = 4924.3247 + 1-4 NB = 1412.0245 1-4 EEL = 15946.4724 VDWAALS = 15733.1940 + EELEC = -182582.3375 EHBOND = 0.0000 RESTRAINT = 0.0000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 464990.9295 + Density = 1.0246 + DV/DL = -3.6470 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 294.61 PRESS = 0.0 + Etot = -112143.5528 EKtot = 28169.7305 EPtot = -140313.2833 + BOND = 1216.3564 ANGLE = 3036.6822 DIHED = 4924.3247 + 1-4 NB = 1412.0245 1-4 EEL = 15946.4724 VDWAALS = 15733.1940 + EELEC = -182582.3375 EHBOND = 0.0000 RESTRAINT = 0.0000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 464990.9295 + Density = 1.0246 + DV/DL = -3.6470 + ------------------------------------------------------------------------------ + +| MC Barostat: Decreasing size of volume moves + +MBAR Energy analysis: +Energy at 0.0000 = -139406.4280 +Energy at 0.2500 = -139406.8426 +Energy at 0.5000 = -139407.2571 +Energy at 0.7500 = -139407.6717 +Energy at 1.0000 = -139408.0863 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 298.66 PRESS = 0.0 + Etot = -110849.4202 EKtot = 28557.0078 EPtot = -139406.4280 + BOND = 1218.1924 ANGLE = 3172.1407 DIHED = 4902.7566 + 1-4 NB = 1402.1149 1-4 EEL = 15986.8800 VDWAALS = 15382.8816 + EELEC = -181471.3941 EHBOND = 0.0000 RESTRAINT = 0.0000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 465131.4033 + Density = 1.0243 + DV/DL = -1.6583 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 298.66 PRESS = 0.0 + Etot = -110849.4202 EKtot = 28557.0078 EPtot = -139406.4280 + BOND = 1218.1924 ANGLE = 3172.1407 DIHED = 4902.7566 + 1-4 NB = 1402.1149 1-4 EEL = 15986.8800 VDWAALS = 15382.8816 + EELEC = -181471.3941 EHBOND = 0.0000 RESTRAINT = 0.0000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 465131.4033 + Density = 1.0243 + DV/DL = -1.6583 + ------------------------------------------------------------------------------ + +| MC Barostat: Decreasing size of volume moves + +MBAR Energy analysis: +Energy at 0.0000 = -139580.8502 +Energy at 0.2500 = -139581.8416 +Energy at 0.5000 = -139582.8330 +Energy at 0.7500 = -139583.8244 +Energy at 1.0000 = -139584.8158 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 298.59 PRESS = 0.0 + Etot = -111030.0299 EKtot = 28550.8203 EPtot = -139580.8502 + BOND = 1189.7431 ANGLE = 3127.5765 DIHED = 4878.9727 + 1-4 NB = 1405.9643 1-4 EEL = 16032.2342 VDWAALS = 15752.6809 + EELEC = -181968.0221 EHBOND = 0.0000 RESTRAINT = 0.0000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 464234.0762 + Density = 1.0263 + DV/DL = -3.9656 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 298.59 PRESS = 0.0 + Etot = -111030.0299 EKtot = 28550.8203 EPtot = -139580.8502 + BOND = 1189.7431 ANGLE = 3127.5765 DIHED = 4878.9727 + 1-4 NB = 1405.9643 1-4 EEL = 16032.2342 VDWAALS = 15752.6809 + EELEC = -181968.0221 EHBOND = 0.0000 RESTRAINT = 0.0000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 464234.0762 + Density = 1.0263 + DV/DL = -3.9656 + ------------------------------------------------------------------------------ + +| MC Barostat: Decreasing size of volume moves + +MBAR Energy analysis: +Energy at 0.0000 = -139719.0912 +Energy at 0.2500 = -139720.5612 +Energy at 0.5000 = -139722.0312 +Energy at 0.7500 = -139723.5011 +Energy at 1.0000 = -139724.9711 + ------------------------------------------------------------------------------ + + From 423c13c0de1255e7055a3850992f594947d1a136 Mon Sep 17 00:00:00 2001 From: DrDomenicoMarson Date: Sun, 25 Sep 2022 23:55:05 +0200 Subject: [PATCH 04/23] fixed to comply to sphinx --- src/alchemtest/amber/testfiles/descr.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/alchemtest/amber/testfiles/descr.rst b/src/alchemtest/amber/testfiles/descr.rst index 2c0d0f0..169a990 100644 --- a/src/alchemtest/amber/testfiles/descr.rst +++ b/src/alchemtest/amber/testfiles/descr.rst @@ -1,2 +1,2 @@ Amber: a collection of files used to test specific part of the amber parser. -============================================== +============================================================================ From 7ec895aa816a520a2cd32f86ed218018ebaf2dd7 Mon Sep 17 00:00:00 2001 From: Domenico Marson Date: Tue, 27 Sep 2022 10:29:56 +0200 Subject: [PATCH 05/23] compressed --- src/alchemtest/amber/access.py | 6 +- .../simplesolvated/charge/0.00/ti-0.00.out | 15272 ------------ .../charge/0.00/ti-0.00.out.tar.bz2 | Bin 0 -> 46623 bytes .../simplesolvated/charge/0.25/ti-0.25.out | 15253 ------------ .../charge/0.25/ti-0.25.out.tar.bz2 | Bin 0 -> 46303 bytes .../simplesolvated/charge/0.50/ti-0.50.out | 15263 ------------ .../charge/0.50/ti-0.50.out.tar.bz2 | Bin 0 -> 46674 bytes .../simplesolvated/charge/0.75/ti-0.75.out | 15252 ------------ 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.../simplesolvated/vdw/0.56262/ti-0.56262.out | 19991 --------------- .../vdw/0.56262/ti-0.56262.out.tar.bz2 | Bin 0 -> 65364 bytes .../simplesolvated/vdw/0.68392/ti-0.68392.out | 19975 --------------- .../vdw/0.68392/ti-0.68392.out.tar.bz2 | Bin 0 -> 64958 bytes .../simplesolvated/vdw/0.79366/ti-0.79366.out | 19980 --------------- .../vdw/0.79366/ti-0.79366.out.tar.bz2 | Bin 0 -> 65241 bytes .../simplesolvated/vdw/0.88495/ti-0.88495.out | 19953 --------------- .../vdw/0.88495/ti-0.88495.out.tar.bz2 | Bin 0 -> 65006 bytes .../simplesolvated/vdw/0.95206/ti-0.95206.out | 19953 --------------- .../vdw/0.95206/ti-0.95206.out.tar.bz2 | Bin 0 -> 64885 bytes .../amber/simplesolvated/vdw/1.0/ti-1.0.out | 19962 --------------- .../simplesolvated/vdw/1.0/ti-1.0.out.tar.bz2 | Bin 0 -> 65105 bytes .../amber/testfiles/no_atomic_section.out | 346 - .../testfiles/no_atomic_section.out.tar.bz2 | Bin 0 -> 4443 bytes .../amber/testfiles/no_control_data.out | 231 - 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src/alchemtest/amber/testfiles/none_in_mbar.out.tar.bz2 delete mode 100644 src/alchemtest/amber/testfiles/not_finished_run.out create mode 100644 src/alchemtest/amber/testfiles/not_finished_run.out.tar.bz2 diff --git a/src/alchemtest/amber/access.py b/src/alchemtest/amber/access.py index 716459d..757492f 100644 --- a/src/alchemtest/amber/access.py +++ b/src/alchemtest/amber/access.py @@ -75,8 +75,8 @@ def load_simplesolvated(): """ module_path = dirname(__file__) - data = {'charge': glob(join(module_path, 'simplesolvated/charge/*/ti-*.out')), - 'vdw': glob(join(module_path, 'simplesolvated/vdw/*/ti-*.out'))} + data = {'charge': glob(join(module_path, 'simplesolvated/charge/*/ti-*.tar.bz2')), + 'vdw': glob(join(module_path, 'simplesolvated/vdw/*/ti-*.tar.bz2'))} with open(join(module_path, 'simplesolvated', 'descr.rst')) as rst_file: fdescr = rst_file.read() @@ -99,7 +99,7 @@ def load_testfile(filename): """ module_path = dirname(__file__) - data = join(module_path, 'testfiles', f'{filename}.out') + data = join(module_path, 'testfiles', f'{filename}.out.tar.bz2') with open(join(module_path, 'testfiles', f'{filename}.descr.rst')) as rst_file: fdescr = rst_file.read() diff --git a/src/alchemtest/amber/simplesolvated/charge/0.00/ti-0.00.out b/src/alchemtest/amber/simplesolvated/charge/0.00/ti-0.00.out deleted file mode 100644 index 14ec232..0000000 --- a/src/alchemtest/amber/simplesolvated/charge/0.00/ti-0.00.out +++ /dev/null @@ -1,15272 +0,0 @@ - - ------------------------------------------------------- - Amber 16 PMEMD 2016 - ------------------------------------------------------- - -| PMEMD implementation of SANDER, Release 16 - -| Run on 09/25/2017 at 15:27:20 - -| Executable path: /software/amber16_latest_patched/bin/pmemd.cuda -| Working directory: /free_energy/17124-1~18637-1/solvated/charge/0.00 -| Hostname: stxcompute013 - - [-O]verwriting output - -File Assignments: -| MDIN: ti.in -| MDOUT: ti-0.00.out -| INPCRD: heat-0.00.rst7 -| PARM: ti.parm7 -| RESTRT: ti-0.00.rst7 -| REFC: heat-0.00.rst7 -| MDVEL: mdvel -| MDEN: ti-0.00.en -| MDCRD: ti-0.00.nc -| MDINFO: ti-0.00.info -| MDFRC: mdfrc - - - Here is the input file: - -TI/FEP, NpT, charge transformation - &cntrl - ! please adjust namelist parameters to your needs! - - ! parameters for general MD - imin = 0, nstlim = 500000, irest = 1, ntx = 5, dt = 0.002, - ntt = 3, temp0 = 298.0, gamma_ln = 2.0, ig = -1, - ntb = 2, - ntp = 1, barostat = 2, pres0 = 1.01325, taup = 2.0, - ntwe = 1000, ntwx = 10000, ntpr = 1000, ntwr = 50000, ntave = 50000, - ioutfm = 1, iwrap = 1, ntxo = 2, - - ! parameters for alchemical free energy simulation - ntc = 2, ntf = 1, - noshakemask = ':1,2', - - icfe = 1, ifsc = 0, clambda = 0.00, scalpha = 0.5, scbeta = 12.0, - ifmbar = 0, bar_intervall = 500, bar_l_min = 0.0, bar_l_max = 1.0, - bar_l_incr = 0.1, ! ntpr = bar_intervall for alchemical analysis tool - - timask1=':1', timask2=':2', -scmask1='', -scmask2='', - crgmask = '', - / - &ewald - / - - -Note: ig = -1. Setting random seed to 914176 based on wallclock time in - microseconds. -| irandom = 1, using AMBER's internal random number generator (default). - -|--------------------- INFORMATION ---------------------- -| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. -| Version 16.0.0 -| -| 02/25/2016 -| -| Implementation by: -| Ross C. Walker (SDSC) -| Scott Le Grand (nVIDIA) -| -| Precision model in use: -| [SPFP] - Single Precision Forces, 64-bit Fixed Point -| Accumulation. (Default) -| -|-------------------------------------------------------- - -|----------------- CITATION INFORMATION ----------------- -| -| When publishing work that utilized the CUDA version -| of AMBER, please cite the following in addition to -| the regular AMBER citations: -| -| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan -| Poole; Scott Le Grand; Ross C. Walker "Routine -| microsecond molecular dynamics simulations with -| AMBER - Part II: Particle Mesh Ewald", J. Chem. -| Theory Comput., 2013, 9 (9), pp3878-3888, -| DOI: 10.1021/ct400314y. -| -| - Andreas W. Goetz; Mark J. Williamson; Dong Xu; -| Duncan Poole; Scott Le Grand; Ross C. Walker -| "Routine microsecond molecular dynamics simulations -| with AMBER - Part I: Generalized Born", J. Chem. -| Theory Comput., 2012, 8 (5), pp1542-1555. -| -| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker -| "SPFP: Speed without compromise - a mixed precision -| model for GPU accelerated molecular dynamics -| simulations.", Comp. Phys. Comm., 2013, 184 -| pp374-380, DOI: 10.1016/j.cpc.2012.09.022 -| -|-------------------------------------------------------- - -|------------------- GPU DEVICE INFO -------------------- -| -| CUDA_VISIBLE_DEVICES: 2 -| CUDA Capable Devices Detected: 1 -| CUDA Device ID in use: 0 -| CUDA Device Name: GeForce GTX 1080 Ti -| CUDA Device Global Mem Size: 11172 MB -| CUDA Device Num Multiprocessors: 28 -| CUDA Device Core Freq: 1.58 GHz -| -|-------------------------------------------------------- - - -| Conditional Compilation Defines Used: -| PUBFFT -| BINTRAJ -| CUDA -| EMIL - -| Largest sphere to fit in unit cell has radius = 17.062 - -| New format PARM file being parsed. -| Version = 1.000 Date = 09/25/17 Time = 14:56:00 - -| Note: 1-4 EEL scale factors are being read from the topology file. - -| Note: 1-4 VDW scale factors are being read from the topology file. -| Duplicated 0 dihedrals - -| Duplicated 0 dihedrals - --------------------------------------------------------------------------------- - 1. RESOURCE USE: --------------------------------------------------------------------------------- - - getting box info from netcdf restart file - NATOM = 5986 NTYPES = 15 NBONH = 5926 MBONA = 62 - NTHETH = 94 MTHETA = 84 NPHIH = 149 MPHIA = 130 - NHPARM = 0 NPARM = 0 NNB = 8354 NRES = 1962 - NBONA = 62 NTHETA = 84 NPHIA = 130 NUMBND = 20 - NUMANG = 30 NPTRA = 21 NATYP = 16 NPHB = 1 - IFBOX = 1 NMXRS = 53 IFCAP = 0 NEXTRA = 0 - NCOPY = 0 - -| Coordinate Index Table dimensions: 9 9 7 -| Direct force subcell size = 4.5418 4.7790 4.8749 - - BOX TYPE: RECTILINEAR - --------------------------------------------------------------------------------- - 2. CONTROL DATA FOR THE RUN --------------------------------------------------------------------------------- - -INT - -General flags: - imin = 0, nmropt = 0 - -Nature and format of input: - ntx = 5, irest = 1, ntrx = 1 - -Nature and format of output: - ntxo = 2, ntpr = 1000, ntrx = 1, ntwr = 50000 - iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 1000 - ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 - -Potential function: - ntf = 1, ntb = 2, igb = 0, nsnb = 25 - ipol = 0, gbsa = 0, iesp = 0 - dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 - -Frozen or restrained atoms: - ibelly = 0, ntr = 0 - -Molecular dynamics: - nstlim = 500000, nscm = 1000, nrespa = 1 - t = 0.00000, dt = 0.00200, vlimit = -1.00000 - -Langevin dynamics temperature regulation: - ig = 914176 - temp0 = 298.00000, tempi = 0.00000, gamma_ln= 2.00000 - -Pressure regulation: - ntp = 1 - pres0 = 1.01325, comp = 44.60000, taup = 2.00000 - Monte-Carlo Barostat: - mcbarint = 100 - -SHAKE: - ntc = 2, jfastw = 0 - tol = 0.00001 - -Free energy options: - icfe = 1, ifsc = 0, klambda = 1 - clambda = 0.0000, scalpha = 0.5000, scbeta = 12.0000 - sceeorder = 2 - dynlmb = 0.0000 logdvdl = 0 - -| Intermolecular bonds treatment: -| no_intermolecular_bonds = 1 - -| Energy averages sample interval: -| ene_avg_sampling = 1 - -Ewald parameters: - verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 - vdwmeth = 1, eedmeth = 1, netfrc = 1 - Box X = 40.877 Box Y = 43.011 Box Z = 34.124 - Alpha = 90.000 Beta = 90.000 Gamma = 90.000 - NFFT1 = 48 NFFT2 = 48 NFFT3 = 36 - Cutoff= 8.000 Tol =0.100E-04 - Ewald Coefficient = 0.34864 - Interpolation order = 4 - TI Mask 1 :1; matches 53 atoms - TI Mask 2 :2; matches 53 atoms - TI region 1: 5933 atoms - TI region 2: 5933 atoms - Checking for mismatched coordinates. - Noshake mask :1,2; matches 106 atoms. -| MONTE CARLO BAROSTAT IMPORTANT NOTE: -| The Monte-Carlo barostat does not require the virial to adjust the system volume. -| Since it is an expensive calculation, it is skipped for efficiency. A side-effect -| is that the reported pressure is always 0 because it is not calculated. - --------------------------------------------------------------------------------- - 3. ATOMIC COORDINATES AND VELOCITIES --------------------------------------------------------------------------------- - -INT - begin time read from input coords = 20.000 ps - - - Number of triangulated 3-point waters found: 1960 - Removing shake constraints from C30 INT 1 -- H52 INT 1 - Removing shake constraints from C30 INT 1 -- H53 INT 1 - Removing shake constraints from C30 INT 1 -- H51 INT 1 - Removing shake constraints from C26 INT 1 -- H47 INT 1 - Removing shake constraints from C26 INT 1 -- H48 INT 1 - Removing shake constraints from C26 INT 1 -- H49 INT 1 - Removing shake constraints from C24 INT 1 -- H46 INT 1 - Removing shake constraints from N27 INT 1 -- H50 INT 1 - Removing shake constraints from C21 INT 1 -- H45 INT 1 - Removing shake constraints from C20 INT 1 -- H42 INT 1 - Removing shake constraints from C20 INT 1 -- H43 INT 1 - Removing shake constraints from C20 INT 1 -- H44 INT 1 - Removing shake constraints from C16 INT 1 -- H40 INT 1 - Removing shake constraints from C16 INT 1 -- H41 INT 1 - Removing shake constraints from N13 INT 1 -- H39 INT 1 - Removing shake constraints from N9 INT 1 -- H38 INT 1 - Removing shake constraints from N9 INT 1 -- H37 INT 1 - Removing shake constraints from C7 INT 1 -- H36 INT 1 - Removing shake constraints from C2 INT 1 -- H34 INT 1 - Removing shake constraints from C2 INT 1 -- H35 INT 1 - Removing shake constraints from C1 INT 1 -- H31 INT 1 - Removing shake constraints from C1 INT 1 -- H32 INT 1 - Removing shake constraints from C1 INT 1 -- H33 INT 1 - Removing shake constraints from C30 L1 2 -- H52 L1 2 - Removing shake constraints from C30 L1 2 -- H53 L1 2 - Removing shake constraints from C30 L1 2 -- H51 L1 2 - Removing shake constraints from C26 L1 2 -- H47 L1 2 - Removing shake constraints from C26 L1 2 -- H48 L1 2 - Removing shake constraints from C26 L1 2 -- H49 L1 2 - Removing shake constraints from C24 L1 2 -- H46 L1 2 - Removing shake constraints from N27 L1 2 -- H50 L1 2 - Removing shake constraints from C21 L1 2 -- H45 L1 2 - Removing shake constraints from C20 L1 2 -- H42 L1 2 - Removing shake constraints from C20 L1 2 -- H43 L1 2 - Removing shake constraints from C20 L1 2 -- H44 L1 2 - Removing shake constraints from C16 L1 2 -- H40 L1 2 - Removing shake constraints from C16 L1 2 -- H41 L1 2 - Removing shake constraints from N13 L1 2 -- H39 L1 2 - Removing shake constraints from N9 L1 2 -- H38 L1 2 - Removing shake constraints from N9 L1 2 -- H37 L1 2 - Removing shake constraints from C7 L1 2 -- H36 L1 2 - Removing shake constraints from C2 L1 2 -- H34 L1 2 - Removing shake constraints from C2 L1 2 -- H35 L1 2 - Removing shake constraints from C1 L1 2 -- H31 L1 2 - Removing shake constraints from C1 L1 2 -- H32 L1 2 - Removing shake constraints from C1 L1 2 -- H33 L1 2 - Number of shake restraints removed: 46 - - Sum of charges for TI region 1 = 0.00001100 - Forcing neutrality... - - - Sum of charges for TI region 2 = -0.00001000 - Forcing neutrality... - -| Dynamic Memory, Types Used: -| Reals 428736 -| Integers 234688 - -| Nonbonded Pairs Initial Allocation: 999811 - -| GPU memory information (estimate): -| KB of GPU memory in use: 34113 -| KB of CPU memory in use: 8001 - --------------------------------------------------------------------------------- - 4. RESULTS --------------------------------------------------------------------------------- - - --------------------------------------------------- - APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION - using 5000.0 points per unit in tabled values - TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff -| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 -| CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960 - --------------------------------------------------- -|--------------------------------------------------- -| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION -| with 50.0 points per unit in tabled values -| Relative Error Limit not exceeded for r .gt. 2.47 -| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION -| with 50.0 points per unit in tabled values -| Relative Error Limit not exceeded for r .gt. 2.89 -|--------------------------------------------------- - -| TI region 1 - - - NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 282.57 PRESS = 0.0 - Etot = -16242.4953 EKtot = 3352.8884 EPtot = -19595.3837 - BOND = 20.2632 ANGLE = 23.4064 DIHED = 22.6658 - 1-4 NB = 13.3233 1-4 EEL = -636.1843 VDWAALS = 3034.6072 - EELEC = -22073.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60747.2943 - Density = 0.9766 - DV/DL = -46.0753 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 282.57 PRESS = 0.0 - Etot = -16242.4951 EKtot = 3352.8887 EPtot = -19595.3837 - BOND = 20.2632 ANGLE = 23.4064 DIHED = 22.6658 - 1-4 NB = 13.3233 1-4 EEL = -636.1843 VDWAALS = 3034.6072 - EELEC = -22073.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60747.2943 - Density = 0.9766 - DV/DL = -46.0753 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 290.26 PRESS = 0.0 - Etot = -15568.3835 EKtot = 3444.0774 EPtot = -19012.4609 - BOND = 22.1903 ANGLE = 18.1007 DIHED = 21.6294 - 1-4 NB = 16.7789 1-4 EEL = -640.8966 VDWAALS = 2766.1885 - EELEC = -21216.4521 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60573.2367 - Density = 0.9794 - DV/DL = -47.1130 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 290.26 PRESS = 0.0 - Etot = -15568.3835 EKtot = 3444.0774 EPtot = -19012.4609 - BOND = 22.1903 ANGLE = 18.1007 DIHED = 21.6294 - 1-4 NB = 16.7789 1-4 EEL = -640.8966 VDWAALS = 2766.1885 - EELEC = -21216.4521 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60573.2367 - Density = 0.9794 - DV/DL = -47.1130 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 294.50 PRESS = 0.0 - Etot = -15602.7752 EKtot = 3494.3574 EPtot = -19097.1326 - BOND = 17.0927 ANGLE = 21.1730 DIHED = 26.1931 - 1-4 NB = 18.0286 1-4 EEL = -642.2692 VDWAALS = 2813.5187 - EELEC = -21350.8693 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60387.6269 - Density = 0.9824 - DV/DL = -50.7995 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 294.50 PRESS = 0.0 - Etot = -15602.7752 EKtot = 3494.3574 EPtot = -19097.1326 - BOND = 17.0927 ANGLE = 21.1730 DIHED = 26.1931 - 1-4 NB = 18.0286 1-4 EEL = -642.2692 VDWAALS = 2813.5187 - EELEC = -21350.8693 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60387.6269 - Density = 0.9824 - DV/DL = -50.7995 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 296.80 PRESS = 0.0 - Etot = -15408.2711 EKtot = 3521.6682 EPtot = -18929.9394 - BOND = 21.9795 ANGLE = 25.8492 DIHED = 18.2746 - 1-4 NB = 17.9869 1-4 EEL = -643.4634 VDWAALS = 2645.9833 - EELEC = -21016.5496 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.9658 - Density = 0.9878 - DV/DL = -49.4475 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 296.80 PRESS = 0.0 - Etot = -15408.2711 EKtot = 3521.6682 EPtot = -18929.9394 - BOND = 21.9795 ANGLE = 25.8492 DIHED = 18.2746 - 1-4 NB = 17.9869 1-4 EEL = -643.4634 VDWAALS = 2645.9833 - EELEC = -21016.5496 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.9658 - Density = 0.9878 - DV/DL = -49.4475 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 297.77 PRESS = 0.0 - Etot = -15551.1377 EKtot = 3533.2378 EPtot = -19084.3755 - BOND = 19.5198 ANGLE = 25.0029 DIHED = 25.8746 - 1-4 NB = 14.9106 1-4 EEL = -637.4701 VDWAALS = 2821.7238 - EELEC = -21353.9370 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59770.1441 - Density = 0.9925 - DV/DL = -51.6697 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 297.77 PRESS = 0.0 - Etot = -15551.1377 EKtot = 3533.2378 EPtot = -19084.3755 - BOND = 19.5198 ANGLE = 25.0029 DIHED = 25.8746 - 1-4 NB = 14.9106 1-4 EEL = -637.4701 VDWAALS = 2821.7238 - EELEC = -21353.9370 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59770.1441 - Density = 0.9925 - DV/DL = -51.6697 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 301.20 PRESS = 0.0 - Etot = -15429.2417 EKtot = 3573.8535 EPtot = -19003.0952 - BOND = 26.0799 ANGLE = 15.7030 DIHED = 29.1289 - 1-4 NB = 17.8115 1-4 EEL = -642.4129 VDWAALS = 2857.2919 - EELEC = -21306.6975 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60059.6637 - Density = 0.9877 - DV/DL = -49.0061 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 301.20 PRESS = 0.0 - Etot = -15429.2417 EKtot = 3573.8535 EPtot = -19003.0952 - BOND = 26.0799 ANGLE = 15.7030 DIHED = 29.1289 - 1-4 NB = 17.8115 1-4 EEL = -642.4129 VDWAALS = 2857.2919 - EELEC = -21306.6975 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60059.6637 - Density = 0.9877 - DV/DL = -49.0061 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 294.60 PRESS = 0.0 - Etot = -15586.2684 EKtot = 3495.5625 EPtot = -19081.8309 - BOND = 31.6784 ANGLE = 24.0728 DIHED = 26.8597 - 1-4 NB = 14.7910 1-4 EEL = -635.7775 VDWAALS = 2657.4637 - EELEC = -21200.9189 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60169.8461 - Density = 0.9859 - DV/DL = -43.5407 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 294.60 PRESS = 0.0 - Etot = -15586.2684 EKtot = 3495.5625 EPtot = -19081.8309 - BOND = 31.6784 ANGLE = 24.0728 DIHED = 26.8597 - 1-4 NB = 14.7910 1-4 EEL = -635.7775 VDWAALS = 2657.4637 - EELEC = -21200.9189 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60169.8461 - Density = 0.9859 - DV/DL = -43.5407 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 293.32 PRESS = 0.0 - Etot = -15537.5496 EKtot = 3480.4536 EPtot = -19018.0032 - BOND = 11.8451 ANGLE = 29.5822 DIHED = 21.1344 - 1-4 NB = 16.6134 1-4 EEL = -637.8374 VDWAALS = 2763.3162 - EELEC = -21222.6570 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59927.3131 - Density = 0.9899 - DV/DL = -41.9443 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 293.32 PRESS = 0.0 - Etot = -15537.5496 EKtot = 3480.4536 EPtot = -19018.0032 - BOND = 11.8451 ANGLE = 29.5822 DIHED = 21.1344 - 1-4 NB = 16.6134 1-4 EEL = -637.8374 VDWAALS = 2763.3162 - EELEC = -21222.6570 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59927.3131 - Density = 0.9899 - DV/DL = -41.9443 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 290.65 PRESS = 0.0 - Etot = -15622.7425 EKtot = 3448.7034 EPtot = -19071.4459 - BOND = 18.8079 ANGLE = 24.0093 DIHED = 28.1966 - 1-4 NB = 13.7288 1-4 EEL = -634.2602 VDWAALS = 2761.3199 - EELEC = -21283.2483 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60062.0121 - Density = 0.9877 - DV/DL = -48.7587 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 290.65 PRESS = 0.0 - Etot = -15622.7425 EKtot = 3448.7034 EPtot = -19071.4459 - BOND = 18.8079 ANGLE = 24.0093 DIHED = 28.1966 - 1-4 NB = 13.7288 1-4 EEL = -634.2602 VDWAALS = 2761.3199 - EELEC = -21283.2483 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60062.0121 - Density = 0.9877 - DV/DL = -48.7587 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 295.28 PRESS = 0.0 - Etot = -15399.5031 EKtot = 3503.6738 EPtot = -18903.1769 - BOND = 23.2200 ANGLE = 25.4310 DIHED = 22.0539 - 1-4 NB = 14.7146 1-4 EEL = -639.9169 VDWAALS = 2850.9625 - EELEC = -21199.6420 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60307.8755 - Density = 0.9837 - DV/DL = -45.1596 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 295.28 PRESS = 0.0 - Etot = -15399.5026 EKtot = 3503.6743 EPtot = -18903.1769 - BOND = 23.2200 ANGLE = 25.4310 DIHED = 22.0539 - 1-4 NB = 14.7146 1-4 EEL = -639.9169 VDWAALS = 2850.9625 - EELEC = -21199.6420 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60307.8755 - Density = 0.9837 - DV/DL = -45.1596 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 293.30 PRESS = 0.0 - Etot = -15604.1763 EKtot = 3480.1123 EPtot = -19084.2886 - BOND = 21.5106 ANGLE = 18.5731 DIHED = 23.3938 - 1-4 NB = 14.5110 1-4 EEL = -629.3886 VDWAALS = 2885.9204 - EELEC = -21418.8090 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59814.3734 - Density = 0.9918 - DV/DL = -46.9271 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 293.30 PRESS = 0.0 - Etot = -15604.1763 EKtot = 3480.1123 EPtot = -19084.2886 - BOND = 21.5106 ANGLE = 18.5731 DIHED = 23.3938 - 1-4 NB = 14.5110 1-4 EEL = -629.3886 VDWAALS = 2885.9204 - EELEC = -21418.8090 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59814.3734 - Density = 0.9918 - DV/DL = -46.9271 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 293.10 PRESS = 0.0 - Etot = -15526.7050 EKtot = 3477.7305 EPtot = -19004.4355 - BOND = 18.5418 ANGLE = 26.8011 DIHED = 26.3125 - 1-4 NB = 16.4782 1-4 EEL = -634.2845 VDWAALS = 2782.6873 - EELEC = -21240.9718 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60042.6560 - Density = 0.9880 - DV/DL = -48.1279 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 293.10 PRESS = 0.0 - Etot = -15526.7050 EKtot = 3477.7305 EPtot = -19004.4355 - BOND = 18.5418 ANGLE = 26.8011 DIHED = 26.3125 - 1-4 NB = 16.4782 1-4 EEL = -634.2845 VDWAALS = 2782.6873 - EELEC = -21240.9718 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60042.6560 - Density = 0.9880 - DV/DL = -48.1279 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 295.27 PRESS = 0.0 - Etot = -15490.6095 EKtot = 3503.4746 EPtot = -18994.0841 - BOND = 21.6525 ANGLE = 23.5929 DIHED = 24.4009 - 1-4 NB = 18.3700 1-4 EEL = -639.1657 VDWAALS = 2782.8647 - EELEC = -21225.7993 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60201.2049 - Density = 0.9854 - DV/DL = -43.3289 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 295.27 PRESS = 0.0 - Etot = -15490.6095 EKtot = 3503.4746 EPtot = -18994.0841 - BOND = 21.6525 ANGLE = 23.5929 DIHED = 24.4009 - 1-4 NB = 18.3700 1-4 EEL = -639.1657 VDWAALS = 2782.8647 - EELEC = -21225.7993 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60201.2049 - Density = 0.9854 - DV/DL = -43.3289 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 297.74 PRESS = 0.0 - Etot = -15441.4841 EKtot = 3532.8533 EPtot = -18974.3374 - BOND = 21.1541 ANGLE = 18.9466 DIHED = 21.8567 - 1-4 NB = 17.2558 1-4 EEL = -645.2116 VDWAALS = 2797.1898 - EELEC = -21205.5288 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60313.8452 - Density = 0.9836 - DV/DL = -49.2297 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 297.74 PRESS = 0.0 - Etot = -15441.4841 EKtot = 3532.8533 EPtot = -18974.3374 - BOND = 21.1541 ANGLE = 18.9466 DIHED = 21.8567 - 1-4 NB = 17.2558 1-4 EEL = -645.2116 VDWAALS = 2797.1898 - EELEC = -21205.5288 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60313.8452 - Density = 0.9836 - DV/DL = -49.2297 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 295.10 PRESS = 0.0 - Etot = -15463.9908 EKtot = 3501.5374 EPtot = -18965.5282 - BOND = 20.6042 ANGLE = 18.6293 DIHED = 28.0388 - 1-4 NB = 13.0296 1-4 EEL = -635.8049 VDWAALS = 2742.6026 - EELEC = -21152.6278 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60107.6755 - Density = 0.9870 - DV/DL = -50.4115 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 295.10 PRESS = 0.0 - Etot = -15463.9908 EKtot = 3501.5374 EPtot = -18965.5282 - BOND = 20.6042 ANGLE = 18.6293 DIHED = 28.0388 - 1-4 NB = 13.0296 1-4 EEL = -635.8049 VDWAALS = 2742.6026 - EELEC = -21152.6278 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60107.6755 - Density = 0.9870 - DV/DL = -50.4115 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 296.63 PRESS = 0.0 - Etot = -15459.3151 EKtot = 3519.6172 EPtot = -18978.9323 - BOND = 13.1681 ANGLE = 24.5946 DIHED = 21.8291 - 1-4 NB = 14.2500 1-4 EEL = -635.8347 VDWAALS = 2784.5351 - EELEC = -21201.4745 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60236.2024 - Density = 0.9848 - DV/DL = -44.2840 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 296.63 PRESS = 0.0 - Etot = -15459.3151 EKtot = 3519.6172 EPtot = -18978.9323 - BOND = 13.1681 ANGLE = 24.5946 DIHED = 21.8291 - 1-4 NB = 14.2500 1-4 EEL = -635.8347 VDWAALS = 2784.5351 - EELEC = -21201.4745 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60236.2024 - Density = 0.9848 - DV/DL = -44.2840 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 300.57 PRESS = 0.0 - Etot = -15430.9072 EKtot = 3566.4736 EPtot = -18997.3808 - BOND = 18.3986 ANGLE = 26.5662 DIHED = 23.3971 - 1-4 NB = 15.5389 1-4 EEL = -640.2589 VDWAALS = 2823.0278 - EELEC = -21264.0505 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60107.0209 - Density = 0.9870 - DV/DL = -46.6717 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 300.57 PRESS = 0.0 - Etot = -15430.9072 EKtot = 3566.4736 EPtot = -18997.3808 - BOND = 18.3986 ANGLE = 26.5662 DIHED = 23.3971 - 1-4 NB = 15.5389 1-4 EEL = -640.2589 VDWAALS = 2823.0278 - EELEC = -21264.0505 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60107.0209 - Density = 0.9870 - DV/DL = -46.6717 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 295.31 PRESS = 0.0 - Etot = -15470.7273 EKtot = 3503.9590 EPtot = -18974.6863 - BOND = 24.8235 ANGLE = 24.0840 DIHED = 20.7824 - 1-4 NB = 16.7832 1-4 EEL = -640.1895 VDWAALS = 2738.5752 - EELEC = -21159.5451 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60257.2927 - Density = 0.9845 - DV/DL = -53.0681 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 295.31 PRESS = 0.0 - Etot = -15470.7273 EKtot = 3503.9590 EPtot = -18974.6863 - BOND = 24.8235 ANGLE = 24.0840 DIHED = 20.7824 - 1-4 NB = 16.7832 1-4 EEL = -640.1895 VDWAALS = 2738.5752 - EELEC = -21159.5451 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60257.2927 - Density = 0.9845 - DV/DL = -53.0681 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 293.13 PRESS = 0.0 - Etot = -15525.3055 EKtot = 3478.1377 EPtot = -19003.4432 - BOND = 19.5432 ANGLE = 23.6848 DIHED = 23.1858 - 1-4 NB = 16.9928 1-4 EEL = -638.3788 VDWAALS = 2821.5082 - EELEC = -21269.9790 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60065.5412 - Density = 0.9876 - DV/DL = -45.5761 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 293.13 PRESS = 0.0 - Etot = -15525.3055 EKtot = 3478.1377 EPtot = -19003.4432 - BOND = 19.5432 ANGLE = 23.6848 DIHED = 23.1858 - 1-4 NB = 16.9928 1-4 EEL = -638.3788 VDWAALS = 2821.5082 - EELEC = -21269.9790 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60065.5412 - Density = 0.9876 - DV/DL = -45.5761 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 298.37 PRESS = 0.0 - Etot = -15495.6549 EKtot = 3540.3513 EPtot = -19036.0062 - BOND = 21.5151 ANGLE = 18.9439 DIHED = 23.5645 - 1-4 NB = 17.3411 1-4 EEL = -632.0223 VDWAALS = 2881.4566 - EELEC = -21366.8051 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60310.8728 - Density = 0.9836 - DV/DL = -50.7737 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 298.37 PRESS = 0.0 - Etot = -15495.6549 EKtot = 3540.3513 EPtot = -19036.0062 - BOND = 21.5151 ANGLE = 18.9439 DIHED = 23.5645 - 1-4 NB = 17.3411 1-4 EEL = -632.0223 VDWAALS = 2881.4566 - EELEC = -21366.8051 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60310.8728 - Density = 0.9836 - DV/DL = -50.7737 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 296.76 PRESS = 0.0 - Etot = -15516.5565 EKtot = 3521.1636 EPtot = -19037.7201 - BOND = 22.5185 ANGLE = 20.4354 DIHED = 26.0965 - 1-4 NB = 16.3332 1-4 EEL = -640.3494 VDWAALS = 2744.9358 - EELEC = -21227.6902 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60234.6890 - Density = 0.9849 - DV/DL = -50.6675 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 296.76 PRESS = 0.0 - Etot = -15516.5565 EKtot = 3521.1636 EPtot = -19037.7201 - BOND = 22.5185 ANGLE = 20.4354 DIHED = 26.0965 - 1-4 NB = 16.3332 1-4 EEL = -640.3494 VDWAALS = 2744.9358 - EELEC = -21227.6902 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60234.6890 - Density = 0.9849 - DV/DL = -50.6675 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 296.17 PRESS = 0.0 - Etot = -15541.6687 EKtot = 3514.1851 EPtot = -19055.8538 - BOND = 23.6446 ANGLE = 24.8841 DIHED = 25.8485 - 1-4 NB = 16.6486 1-4 EEL = -645.1084 VDWAALS = 2819.4159 - EELEC = -21321.1871 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59749.6150 - Density = 0.9929 - DV/DL = -55.8011 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 296.17 PRESS = 0.0 - Etot = -15541.6687 EKtot = 3514.1851 EPtot = -19055.8538 - BOND = 23.6446 ANGLE = 24.8841 DIHED = 25.8485 - 1-4 NB = 16.6486 1-4 EEL = -645.1084 VDWAALS = 2819.4159 - EELEC = -21321.1871 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59749.6150 - Density = 0.9929 - DV/DL = -55.8011 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 297.30 PRESS = 0.0 - Etot = -15430.3630 EKtot = 3527.6440 EPtot = -18958.0070 - BOND = 28.3402 ANGLE = 19.5723 DIHED = 21.6009 - 1-4 NB = 13.1128 1-4 EEL = -638.3239 VDWAALS = 2731.7080 - EELEC = -21134.0172 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60619.4302 - Density = 0.9786 - DV/DL = -48.3114 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 297.30 PRESS = 0.0 - Etot = -15430.3630 EKtot = 3527.6440 EPtot = -18958.0070 - BOND = 28.3402 ANGLE = 19.5723 DIHED = 21.6009 - 1-4 NB = 13.1128 1-4 EEL = -638.3239 VDWAALS = 2731.7080 - EELEC = -21134.0172 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60619.4302 - Density = 0.9786 - DV/DL = -48.3114 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 300.37 PRESS = 0.0 - Etot = -15436.2864 EKtot = 3564.0767 EPtot = -19000.3631 - BOND = 24.2065 ANGLE = 25.3447 DIHED = 19.9388 - 1-4 NB = 17.7518 1-4 EEL = -642.2970 VDWAALS = 2811.3255 - EELEC = -21256.6333 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.6887 - Density = 0.9827 - DV/DL = -51.2276 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 300.37 PRESS = 0.0 - Etot = -15436.2864 EKtot = 3564.0767 EPtot = -19000.3631 - BOND = 24.2065 ANGLE = 25.3447 DIHED = 19.9388 - 1-4 NB = 17.7518 1-4 EEL = -642.2970 VDWAALS = 2811.3255 - EELEC = -21256.6333 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.6887 - Density = 0.9827 - DV/DL = -51.2276 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 293.58 PRESS = 0.0 - Etot = -15526.4181 EKtot = 3483.4609 EPtot = -19009.8790 - BOND = 19.3002 ANGLE = 23.4849 DIHED = 16.9957 - 1-4 NB = 12.7473 1-4 EEL = -641.3729 VDWAALS = 2781.0017 - EELEC = -21222.0359 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60610.2001 - Density = 0.9788 - DV/DL = -47.5883 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 293.58 PRESS = 0.0 - Etot = -15526.4181 EKtot = 3483.4609 EPtot = -19009.8790 - BOND = 19.3002 ANGLE = 23.4849 DIHED = 16.9957 - 1-4 NB = 12.7473 1-4 EEL = -641.3729 VDWAALS = 2781.0017 - EELEC = -21222.0359 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60610.2001 - Density = 0.9788 - DV/DL = -47.5883 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 297.16 PRESS = 0.0 - Etot = -15421.0346 EKtot = 3525.9072 EPtot = -18946.9419 - BOND = 31.0902 ANGLE = 23.9458 DIHED = 19.8174 - 1-4 NB = 13.0947 1-4 EEL = -645.6673 VDWAALS = 2804.8119 - EELEC = -21194.0347 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60458.6233 - Density = 0.9812 - DV/DL = -48.5364 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 297.16 PRESS = 0.0 - Etot = -15421.0346 EKtot = 3525.9072 EPtot = -18946.9419 - BOND = 31.0902 ANGLE = 23.9458 DIHED = 19.8174 - 1-4 NB = 13.0947 1-4 EEL = -645.6673 VDWAALS = 2804.8119 - EELEC = -21194.0347 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60458.6233 - Density = 0.9812 - DV/DL = -48.5364 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 295.81 PRESS = 0.0 - Etot = -15470.8264 EKtot = 3509.9524 EPtot = -18980.7788 - BOND = 13.6286 ANGLE = 17.6380 DIHED = 23.1242 - 1-4 NB = 16.9293 1-4 EEL = -645.5525 VDWAALS = 2796.5388 - EELEC = -21203.0852 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59974.0527 - Density = 0.9892 - DV/DL = -47.2938 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 295.81 PRESS = 0.0 - Etot = -15470.8264 EKtot = 3509.9524 EPtot = -18980.7788 - BOND = 13.6286 ANGLE = 17.6380 DIHED = 23.1242 - 1-4 NB = 16.9293 1-4 EEL = -645.5525 VDWAALS = 2796.5388 - EELEC = -21203.0852 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59974.0527 - Density = 0.9892 - DV/DL = -47.2938 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 304.22 PRESS = 0.0 - Etot = -15459.9051 EKtot = 3609.7197 EPtot = -19069.6249 - BOND = 20.0240 ANGLE = 25.3860 DIHED = 27.9809 - 1-4 NB = 15.7519 1-4 EEL = -644.7484 VDWAALS = 2854.2307 - EELEC = -21368.2499 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60025.7156 - Density = 0.9883 - DV/DL = -48.9108 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 304.22 PRESS = 0.0 - Etot = -15459.9051 EKtot = 3609.7197 EPtot = -19069.6249 - BOND = 20.0240 ANGLE = 25.3860 DIHED = 27.9809 - 1-4 NB = 15.7519 1-4 EEL = -644.7484 VDWAALS = 2854.2307 - EELEC = -21368.2499 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60025.7156 - Density = 0.9883 - DV/DL = -48.9108 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 294.31 PRESS = 0.0 - Etot = -15553.8044 EKtot = 3492.0947 EPtot = -19045.8991 - BOND = 24.2714 ANGLE = 24.6937 DIHED = 23.0675 - 1-4 NB = 14.0932 1-4 EEL = -639.6670 VDWAALS = 2847.6584 - EELEC = -21340.0163 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60351.8228 - Density = 0.9830 - DV/DL = -54.6646 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 294.31 PRESS = 0.0 - Etot = -15553.8044 EKtot = 3492.0947 EPtot = -19045.8991 - BOND = 24.2714 ANGLE = 24.6937 DIHED = 23.0675 - 1-4 NB = 14.0932 1-4 EEL = -639.6670 VDWAALS = 2847.6584 - EELEC = -21340.0163 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60351.8228 - Density = 0.9830 - DV/DL = -54.6646 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 305.23 PRESS = 0.0 - Etot = -15291.5389 EKtot = 3621.7236 EPtot = -18913.2625 - BOND = 20.4113 ANGLE = 26.4190 DIHED = 22.8799 - 1-4 NB = 15.6186 1-4 EEL = -640.2638 VDWAALS = 2756.3213 - EELEC = -21114.6488 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60661.9401 - Density = 0.9779 - DV/DL = -49.2671 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 305.23 PRESS = 0.0 - Etot = -15291.5389 EKtot = 3621.7236 EPtot = -18913.2625 - BOND = 20.4113 ANGLE = 26.4190 DIHED = 22.8799 - 1-4 NB = 15.6186 1-4 EEL = -640.2638 VDWAALS = 2756.3213 - EELEC = -21114.6488 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60661.9401 - Density = 0.9779 - DV/DL = -49.2671 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 296.41 PRESS = 0.0 - Etot = -15461.4873 EKtot = 3517.0903 EPtot = -18978.5776 - BOND = 17.7536 ANGLE = 27.3477 DIHED = 25.5402 - 1-4 NB = 17.2763 1-4 EEL = -636.8729 VDWAALS = 2796.0856 - EELEC = -21225.7081 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60665.0468 - Density = 0.9779 - DV/DL = -53.4417 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 296.41 PRESS = 0.0 - Etot = -15461.4873 EKtot = 3517.0903 EPtot = -18978.5776 - BOND = 17.7536 ANGLE = 27.3477 DIHED = 25.5402 - 1-4 NB = 17.2763 1-4 EEL = -636.8729 VDWAALS = 2796.0856 - EELEC = -21225.7081 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60665.0468 - Density = 0.9779 - DV/DL = -53.4417 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 296.01 PRESS = 0.0 - Etot = -15463.8290 EKtot = 3512.3315 EPtot = -18976.1606 - BOND = 18.0449 ANGLE = 18.9241 DIHED = 19.9706 - 1-4 NB = 15.9610 1-4 EEL = -640.6346 VDWAALS = 2855.8525 - EELEC = -21264.2790 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60424.1134 - Density = 0.9818 - DV/DL = -46.2929 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 296.01 PRESS = 0.0 - Etot = -15463.8290 EKtot = 3512.3315 EPtot = -18976.1606 - BOND = 18.0449 ANGLE = 18.9241 DIHED = 19.9706 - 1-4 NB = 15.9610 1-4 EEL = -640.6346 VDWAALS = 2855.8525 - EELEC = -21264.2790 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60424.1134 - Density = 0.9818 - DV/DL = -46.2929 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 298.76 PRESS = 0.0 - Etot = -15455.1573 EKtot = 3544.9360 EPtot = -19000.0933 - BOND = 22.9332 ANGLE = 23.9349 DIHED = 24.7822 - 1-4 NB = 16.1736 1-4 EEL = -642.3322 VDWAALS = 2807.9931 - EELEC = -21253.5782 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60339.5968 - Density = 0.9832 - DV/DL = -49.8477 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 298.76 PRESS = 0.0 - Etot = -15455.1573 EKtot = 3544.9360 EPtot = -19000.0933 - BOND = 22.9332 ANGLE = 23.9349 DIHED = 24.7822 - 1-4 NB = 16.1736 1-4 EEL = -642.3322 VDWAALS = 2807.9931 - EELEC = -21253.5782 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60339.5968 - Density = 0.9832 - DV/DL = -49.8477 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 295.27 PRESS = 0.0 - Etot = -15557.2355 EKtot = 3503.5291 EPtot = -19060.7645 - BOND = 23.0408 ANGLE = 21.8012 DIHED = 18.0482 - 1-4 NB = 16.2781 1-4 EEL = -640.7358 VDWAALS = 2828.0595 - EELEC = -21327.2566 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60189.1658 - Density = 0.9856 - DV/DL = -49.7788 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 295.27 PRESS = 0.0 - Etot = -15557.2355 EKtot = 3503.5291 EPtot = -19060.7645 - BOND = 23.0408 ANGLE = 21.8012 DIHED = 18.0482 - 1-4 NB = 16.2781 1-4 EEL = -640.7358 VDWAALS = 2828.0595 - EELEC = -21327.2566 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60189.1658 - Density = 0.9856 - DV/DL = -49.7788 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 302.50 PRESS = 0.0 - Etot = -15405.3600 EKtot = 3589.2751 EPtot = -18994.6352 - BOND = 25.4938 ANGLE = 23.1116 DIHED = 17.9568 - 1-4 NB = 14.4906 1-4 EEL = -642.7714 VDWAALS = 2743.0844 - EELEC = -21176.0010 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60436.1234 - Density = 0.9816 - DV/DL = -53.1995 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 302.50 PRESS = 0.0 - Etot = -15405.3600 EKtot = 3589.2751 EPtot = -18994.6352 - BOND = 25.4938 ANGLE = 23.1116 DIHED = 17.9568 - 1-4 NB = 14.4906 1-4 EEL = -642.7714 VDWAALS = 2743.0844 - EELEC = -21176.0010 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60436.1234 - Density = 0.9816 - DV/DL = -53.1995 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 294.01 PRESS = 0.0 - Etot = -15505.5343 EKtot = 3488.5857 EPtot = -18994.1200 - BOND = 15.5608 ANGLE = 18.3642 DIHED = 21.3561 - 1-4 NB = 14.9312 1-4 EEL = -638.6624 VDWAALS = 2774.6069 - EELEC = -21200.2769 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60169.2330 - Density = 0.9859 - DV/DL = -45.6939 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 294.01 PRESS = 0.0 - Etot = -15505.5343 EKtot = 3488.5857 EPtot = -18994.1200 - BOND = 15.5608 ANGLE = 18.3642 DIHED = 21.3561 - 1-4 NB = 14.9312 1-4 EEL = -638.6624 VDWAALS = 2774.6069 - EELEC = -21200.2769 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60169.2330 - Density = 0.9859 - DV/DL = -45.6939 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 298.42 PRESS = 0.0 - Etot = -15511.9948 EKtot = 3540.8569 EPtot = -19052.8517 - BOND = 25.2111 ANGLE = 28.5783 DIHED = 27.3829 - 1-4 NB = 16.8022 1-4 EEL = -645.7108 VDWAALS = 2884.4561 - EELEC = -21389.5715 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59798.5599 - Density = 0.9921 - DV/DL = -49.4126 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 298.42 PRESS = 0.0 - Etot = -15511.9948 EKtot = 3540.8569 EPtot = -19052.8517 - BOND = 25.2111 ANGLE = 28.5783 DIHED = 27.3829 - 1-4 NB = 16.8022 1-4 EEL = -645.7108 VDWAALS = 2884.4561 - EELEC = -21389.5715 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59798.5599 - Density = 0.9921 - DV/DL = -49.4126 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 293.55 PRESS = 0.0 - Etot = -15591.9115 EKtot = 3483.0891 EPtot = -19075.0006 - BOND = 19.8904 ANGLE = 18.5254 DIHED = 29.3220 - 1-4 NB = 16.0654 1-4 EEL = -640.6225 VDWAALS = 2737.9959 - EELEC = -21256.1772 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.6497 - Density = 0.9889 - DV/DL = -47.3135 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 293.55 PRESS = 0.0 - Etot = -15591.9115 EKtot = 3483.0891 EPtot = -19075.0006 - BOND = 19.8904 ANGLE = 18.5254 DIHED = 29.3220 - 1-4 NB = 16.0654 1-4 EEL = -640.6225 VDWAALS = 2737.9959 - EELEC = -21256.1772 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.6497 - Density = 0.9889 - DV/DL = -47.3135 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 306.52 PRESS = 0.0 - Etot = -15410.3981 EKtot = 3636.9639 EPtot = -19047.3620 - BOND = 25.5345 ANGLE = 21.5251 DIHED = 25.1645 - 1-4 NB = 16.6730 1-4 EEL = -645.4197 VDWAALS = 2825.2077 - EELEC = -21316.0471 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60300.2825 - Density = 0.9838 - DV/DL = -47.3253 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 306.52 PRESS = 0.0 - Etot = -15410.3981 EKtot = 3636.9639 EPtot = -19047.3620 - BOND = 25.5345 ANGLE = 21.5251 DIHED = 25.1645 - 1-4 NB = 16.6730 1-4 EEL = -645.4197 VDWAALS = 2825.2077 - EELEC = -21316.0471 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60300.2825 - Density = 0.9838 - DV/DL = -47.3253 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 297.25 PRESS = 0.0 - Etot = -15500.5349 EKtot = 3527.0728 EPtot = -19027.6076 - BOND = 17.9271 ANGLE = 28.4061 DIHED = 24.5361 - 1-4 NB = 13.1055 1-4 EEL = -639.3159 VDWAALS = 2809.1470 - EELEC = -21281.4136 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59794.0496 - Density = 0.9921 - DV/DL = -50.6129 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 297.25 PRESS = 0.0 - Etot = -15500.5349 EKtot = 3527.0728 EPtot = -19027.6076 - BOND = 17.9271 ANGLE = 28.4061 DIHED = 24.5361 - 1-4 NB = 13.1055 1-4 EEL = -639.3159 VDWAALS = 2809.1470 - EELEC = -21281.4136 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59794.0496 - Density = 0.9921 - DV/DL = -50.6129 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 306.09 PRESS = 0.0 - Etot = -15421.0693 EKtot = 3631.9741 EPtot = -19053.0434 - BOND = 29.4989 ANGLE = 18.0412 DIHED = 32.8478 - 1-4 NB = 13.4256 1-4 EEL = -642.4665 VDWAALS = 2660.4435 - EELEC = -21164.8339 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60081.6193 - Density = 0.9874 - DV/DL = -49.1994 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 306.09 PRESS = 0.0 - Etot = -15421.0693 EKtot = 3631.9741 EPtot = -19053.0434 - BOND = 29.4989 ANGLE = 18.0412 DIHED = 32.8478 - 1-4 NB = 13.4256 1-4 EEL = -642.4665 VDWAALS = 2660.4435 - EELEC = -21164.8339 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60081.6193 - Density = 0.9874 - DV/DL = -49.1994 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 292.66 PRESS = 0.0 - Etot = -15596.6043 EKtot = 3472.5698 EPtot = -19069.1741 - BOND = 20.2615 ANGLE = 26.8881 DIHED = 30.6944 - 1-4 NB = 15.4097 1-4 EEL = -647.5757 VDWAALS = 2742.2395 - EELEC = -21257.0918 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59986.5297 - Density = 0.9889 - DV/DL = -53.9385 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 292.66 PRESS = 0.0 - Etot = -15596.6043 EKtot = 3472.5698 EPtot = -19069.1741 - BOND = 20.2615 ANGLE = 26.8881 DIHED = 30.6944 - 1-4 NB = 15.4097 1-4 EEL = -647.5757 VDWAALS = 2742.2395 - EELEC = -21257.0918 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59986.5297 - Density = 0.9889 - DV/DL = -53.9385 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 305.99 PRESS = 0.0 - Etot = -15411.4951 EKtot = 3630.7178 EPtot = -19042.2129 - BOND = 17.1402 ANGLE = 21.7938 DIHED = 22.3338 - 1-4 NB = 15.6019 1-4 EEL = -644.8326 VDWAALS = 2858.9508 - EELEC = -21333.2009 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60007.9212 - Density = 0.9886 - DV/DL = -49.5130 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 305.99 PRESS = 0.0 - Etot = -15411.4951 EKtot = 3630.7178 EPtot = -19042.2129 - BOND = 17.1402 ANGLE = 21.7938 DIHED = 22.3338 - 1-4 NB = 15.6019 1-4 EEL = -644.8326 VDWAALS = 2858.9508 - EELEC = -21333.2009 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60007.9212 - Density = 0.9886 - DV/DL = -49.5130 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 297.19 PRESS = 0.0 - Etot = -15387.9281 EKtot = 3526.3491 EPtot = -18914.2773 - BOND = 16.9852 ANGLE = 25.1296 DIHED = 23.8469 - 1-4 NB = 16.6703 1-4 EEL = -641.0779 VDWAALS = 2759.8160 - EELEC = -21115.6473 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59647.3715 - Density = 0.9946 - DV/DL = -48.4816 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 297.19 PRESS = 0.0 - Etot = -15387.9281 EKtot = 3526.3491 EPtot = -18914.2773 - BOND = 16.9852 ANGLE = 25.1296 DIHED = 23.8469 - 1-4 NB = 16.6703 1-4 EEL = -641.0779 VDWAALS = 2759.8160 - EELEC = -21115.6473 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59647.3715 - Density = 0.9946 - DV/DL = -48.4816 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 292.80 PRESS = 0.0 - Etot = -15620.6756 EKtot = 3474.2471 EPtot = -19094.9227 - BOND = 14.1767 ANGLE = 20.6800 DIHED = 20.4773 - 1-4 NB = 14.5002 1-4 EEL = -635.5668 VDWAALS = 2773.6490 - EELEC = -21302.8391 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59940.1565 - Density = 0.9897 - DV/DL = -47.7050 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 292.80 PRESS = 0.0 - Etot = -15620.6756 EKtot = 3474.2471 EPtot = -19094.9227 - BOND = 14.1767 ANGLE = 20.6800 DIHED = 20.4773 - 1-4 NB = 14.5002 1-4 EEL = -635.5668 VDWAALS = 2773.6490 - EELEC = -21302.8391 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59940.1565 - Density = 0.9897 - DV/DL = -47.7050 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 296.05 PRESS = 0.0 - Etot = -15499.4437 EKtot = 3512.7380 EPtot = -19012.1817 - BOND = 25.4747 ANGLE = 29.4603 DIHED = 20.9912 - 1-4 NB = 12.6298 1-4 EEL = -634.9340 VDWAALS = 2841.7090 - EELEC = -21307.5127 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.5235 - Density = 0.9905 - DV/DL = -47.6264 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 296.05 PRESS = 0.0 - Etot = -15499.4437 EKtot = 3512.7380 EPtot = -19012.1817 - BOND = 25.4747 ANGLE = 29.4603 DIHED = 20.9912 - 1-4 NB = 12.6298 1-4 EEL = -634.9340 VDWAALS = 2841.7090 - EELEC = -21307.5127 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.5235 - Density = 0.9905 - DV/DL = -47.6264 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 299.22 PRESS = 0.0 - Etot = -15383.5244 EKtot = 3550.4033 EPtot = -18933.9278 - BOND = 26.2582 ANGLE = 21.0033 DIHED = 30.3051 - 1-4 NB = 18.1969 1-4 EEL = -639.2185 VDWAALS = 2806.1205 - EELEC = -21196.5933 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60025.2064 - Density = 0.9883 - DV/DL = -42.3420 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 299.22 PRESS = 0.0 - Etot = -15383.5244 EKtot = 3550.4033 EPtot = -18933.9278 - BOND = 26.2582 ANGLE = 21.0033 DIHED = 30.3051 - 1-4 NB = 18.1969 1-4 EEL = -639.2185 VDWAALS = 2806.1205 - EELEC = -21196.5933 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60025.2064 - Density = 0.9883 - DV/DL = -42.3420 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 300.44 PRESS = 0.0 - Etot = -15572.1810 EKtot = 3564.8264 EPtot = -19137.0074 - BOND = 24.1682 ANGLE = 32.1610 DIHED = 16.3569 - 1-4 NB = 14.0207 1-4 EEL = -639.7348 VDWAALS = 2824.0175 - EELEC = -21407.9970 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60275.9995 - Density = 0.9842 - DV/DL = -47.6516 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 300.44 PRESS = 0.0 - Etot = -15572.1810 EKtot = 3564.8264 EPtot = -19137.0074 - BOND = 24.1682 ANGLE = 32.1610 DIHED = 16.3569 - 1-4 NB = 14.0207 1-4 EEL = -639.7348 VDWAALS = 2824.0175 - EELEC = -21407.9970 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60275.9995 - Density = 0.9842 - DV/DL = -47.6516 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 292.21 PRESS = 0.0 - Etot = -15518.9492 EKtot = 3467.2227 EPtot = -18986.1719 - BOND = 23.2928 ANGLE = 28.5036 DIHED = 21.0724 - 1-4 NB = 15.5120 1-4 EEL = -643.9549 VDWAALS = 2674.9588 - EELEC = -21105.5565 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60364.5133 - Density = 0.9828 - DV/DL = -44.0422 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 292.21 PRESS = 0.0 - Etot = -15518.9492 EKtot = 3467.2227 EPtot = -18986.1719 - BOND = 23.2928 ANGLE = 28.5036 DIHED = 21.0724 - 1-4 NB = 15.5120 1-4 EEL = -643.9549 VDWAALS = 2674.9588 - EELEC = -21105.5565 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60364.5133 - Density = 0.9828 - DV/DL = -44.0422 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 293.09 PRESS = 0.0 - Etot = -15578.5568 EKtot = 3477.6389 EPtot = -19056.1957 - BOND = 26.0812 ANGLE = 27.8110 DIHED = 25.4997 - 1-4 NB = 17.7389 1-4 EEL = -642.3160 VDWAALS = 2740.9689 - EELEC = -21251.9795 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60019.0740 - Density = 0.9884 - DV/DL = -52.4204 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 293.09 PRESS = 0.0 - Etot = -15578.5568 EKtot = 3477.6389 EPtot = -19056.1957 - BOND = 26.0812 ANGLE = 27.8110 DIHED = 25.4997 - 1-4 NB = 17.7389 1-4 EEL = -642.3160 VDWAALS = 2740.9689 - EELEC = -21251.9795 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60019.0740 - Density = 0.9884 - DV/DL = -52.4204 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 295.76 PRESS = 0.0 - Etot = -15555.4278 EKtot = 3509.3782 EPtot = -19064.8060 - BOND = 21.2869 ANGLE = 23.7380 DIHED = 23.6465 - 1-4 NB = 15.5066 1-4 EEL = -640.3740 VDWAALS = 2804.4806 - EELEC = -21313.0906 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60158.3786 - Density = 0.9861 - DV/DL = -48.4574 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.24 PRESS = 0.0 - Etot = 400.2278 EKtot = 121.4471 EPtot = 288.2705 - BOND = 4.1337 ANGLE = 3.9469 DIHED = 4.0069 - 1-4 NB = 1.4595 1-4 EEL = 4.2960 VDWAALS = 147.2564 - EELEC = 422.7439 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 308.0053 - Density = 0.0050 - DV/DL = 3.8382 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 295.76 PRESS = 0.0 - Etot = -15555.4278 EKtot = 3509.3782 EPtot = -19064.8060 - BOND = 21.2869 ANGLE = 23.7380 DIHED = 23.6465 - 1-4 NB = 15.5066 1-4 EEL = -640.3740 VDWAALS = 2804.4806 - EELEC = -21313.0906 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60158.3786 - Density = 0.9861 - DV/DL = -48.4574 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.24 PRESS = 0.0 - Etot = 400.2278 EKtot = 121.4471 EPtot = 288.2705 - BOND = 4.1337 ANGLE = 3.9469 DIHED = 4.0069 - 1-4 NB = 1.4595 1-4 EEL = 4.2960 VDWAALS = 147.2564 - EELEC = 422.7439 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 308.0053 - Density = 0.0050 - DV/DL = 3.8382 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.24 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -47.9721 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -47.9721 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 299.54 PRESS = 0.0 - Etot = -15469.7358 EKtot = 3554.1709 EPtot = -19023.9067 - BOND = 20.8600 ANGLE = 22.8968 DIHED = 23.9320 - 1-4 NB = 15.4801 1-4 EEL = -638.8152 VDWAALS = 2798.5574 - EELEC = -21266.8177 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59906.6096 - Density = 0.9903 - DV/DL = -53.7371 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 299.54 PRESS = 0.0 - Etot = -15469.7358 EKtot = 3554.1709 EPtot = -19023.9067 - BOND = 20.8600 ANGLE = 22.8968 DIHED = 23.9320 - 1-4 NB = 15.4801 1-4 EEL = -638.8152 VDWAALS = 2798.5574 - EELEC = -21266.8177 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59906.6096 - Density = 0.9903 - DV/DL = -53.7371 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 294.62 PRESS = 0.0 - Etot = -15572.2890 EKtot = 3495.7952 EPtot = -19068.0842 - BOND = 17.7518 ANGLE = 29.3350 DIHED = 23.5908 - 1-4 NB = 15.1963 1-4 EEL = -642.6955 VDWAALS = 2809.2866 - EELEC = -21320.5493 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59634.9274 - Density = 0.9948 - DV/DL = -40.3411 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 294.62 PRESS = 0.0 - Etot = -15572.2890 EKtot = 3495.7952 EPtot = -19068.0842 - BOND = 17.7518 ANGLE = 29.3350 DIHED = 23.5908 - 1-4 NB = 15.1963 1-4 EEL = -642.6955 VDWAALS = 2809.2866 - EELEC = -21320.5493 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59634.9274 - Density = 0.9948 - DV/DL = -40.3411 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 298.03 PRESS = 0.0 - Etot = -15521.7380 EKtot = 3536.3372 EPtot = -19058.0752 - BOND = 17.9388 ANGLE = 22.8460 DIHED = 22.4168 - 1-4 NB = 15.7019 1-4 EEL = -644.8037 VDWAALS = 2892.3101 - EELEC = -21384.4851 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59922.9440 - Density = 0.9900 - DV/DL = -47.9873 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 298.03 PRESS = 0.0 - Etot = -15521.7380 EKtot = 3536.3372 EPtot = -19058.0752 - BOND = 17.9388 ANGLE = 22.8460 DIHED = 22.4168 - 1-4 NB = 15.7019 1-4 EEL = -644.8037 VDWAALS = 2892.3101 - EELEC = -21384.4851 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59922.9440 - Density = 0.9900 - DV/DL = -47.9873 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 295.22 PRESS = 0.0 - Etot = -15447.7515 EKtot = 3502.9668 EPtot = -18950.7183 - BOND = 26.2821 ANGLE = 25.0348 DIHED = 17.2174 - 1-4 NB = 13.7874 1-4 EEL = -636.8007 VDWAALS = 2759.7361 - EELEC = -21155.9753 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60246.0472 - Density = 0.9847 - DV/DL = -45.3728 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 295.22 PRESS = 0.0 - Etot = -15447.7515 EKtot = 3502.9668 EPtot = -18950.7183 - BOND = 26.2821 ANGLE = 25.0348 DIHED = 17.2174 - 1-4 NB = 13.7874 1-4 EEL = -636.8007 VDWAALS = 2759.7361 - EELEC = -21155.9753 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60246.0472 - Density = 0.9847 - DV/DL = -45.3728 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 301.67 PRESS = 0.0 - Etot = -15446.3278 EKtot = 3579.5166 EPtot = -19025.8445 - BOND = 23.5705 ANGLE = 27.2462 DIHED = 28.9276 - 1-4 NB = 15.6488 1-4 EEL = -650.2780 VDWAALS = 2871.8227 - EELEC = -21342.7822 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60066.4835 - Density = 0.9876 - DV/DL = -48.9220 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 301.67 PRESS = 0.0 - Etot = -15446.3278 EKtot = 3579.5166 EPtot = -19025.8445 - BOND = 23.5705 ANGLE = 27.2462 DIHED = 28.9276 - 1-4 NB = 15.6488 1-4 EEL = -650.2780 VDWAALS = 2871.8227 - EELEC = -21342.7822 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60066.4835 - Density = 0.9876 - DV/DL = -48.9220 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 300.71 PRESS = 0.0 - Etot = -15444.4055 EKtot = 3568.1052 EPtot = -19012.5107 - BOND = 21.1893 ANGLE = 20.6629 DIHED = 23.3044 - 1-4 NB = 14.3705 1-4 EEL = -637.3930 VDWAALS = 2773.9827 - EELEC = -21228.6273 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59557.4848 - Density = 0.9961 - DV/DL = -47.0493 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 300.71 PRESS = 0.0 - Etot = -15444.4055 EKtot = 3568.1052 EPtot = -19012.5107 - BOND = 21.1893 ANGLE = 20.6629 DIHED = 23.3044 - 1-4 NB = 14.3705 1-4 EEL = -637.3930 VDWAALS = 2773.9827 - EELEC = -21228.6273 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59557.4848 - Density = 0.9961 - DV/DL = -47.0493 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 295.97 PRESS = 0.0 - Etot = -15684.8997 EKtot = 3511.8599 EPtot = -19196.7596 - BOND = 18.4675 ANGLE = 26.8852 DIHED = 26.9910 - 1-4 NB = 17.1381 1-4 EEL = -639.6888 VDWAALS = 2803.0547 - EELEC = -21449.6072 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59756.9564 - Density = 0.9927 - DV/DL = -42.2597 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 295.97 PRESS = 0.0 - Etot = -15684.8997 EKtot = 3511.8599 EPtot = -19196.7596 - BOND = 18.4675 ANGLE = 26.8852 DIHED = 26.9910 - 1-4 NB = 17.1381 1-4 EEL = -639.6888 VDWAALS = 2803.0547 - EELEC = -21449.6072 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59756.9564 - Density = 0.9927 - DV/DL = -42.2597 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 293.32 PRESS = 0.0 - Etot = -15493.6409 EKtot = 3480.4338 EPtot = -18974.0748 - BOND = 28.2831 ANGLE = 20.6759 DIHED = 28.0179 - 1-4 NB = 15.9308 1-4 EEL = -642.3793 VDWAALS = 2888.8862 - EELEC = -21313.4894 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59818.7219 - Density = 0.9917 - DV/DL = -40.5969 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 293.32 PRESS = 0.0 - Etot = -15493.6409 EKtot = 3480.4338 EPtot = -18974.0748 - BOND = 28.2831 ANGLE = 20.6759 DIHED = 28.0179 - 1-4 NB = 15.9308 1-4 EEL = -642.3793 VDWAALS = 2888.8862 - EELEC = -21313.4894 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59818.7219 - Density = 0.9917 - DV/DL = -40.5969 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 301.85 PRESS = 0.0 - Etot = -15419.6017 EKtot = 3581.6509 EPtot = -19001.2526 - BOND = 21.8741 ANGLE = 25.1554 DIHED = 23.3340 - 1-4 NB = 14.8602 1-4 EEL = -641.8630 VDWAALS = 2912.5822 - EELEC = -21357.1955 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59299.6591 - Density = 1.0004 - DV/DL = -46.1060 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 301.85 PRESS = 0.0 - Etot = -15419.6017 EKtot = 3581.6509 EPtot = -19001.2526 - BOND = 21.8741 ANGLE = 25.1554 DIHED = 23.3340 - 1-4 NB = 14.8602 1-4 EEL = -641.8630 VDWAALS = 2912.5822 - EELEC = -21357.1955 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59299.6591 - Density = 1.0004 - DV/DL = -46.1060 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 289.72 PRESS = 0.0 - Etot = -15683.0181 EKtot = 3437.6860 EPtot = -19120.7041 - BOND = 22.5140 ANGLE = 23.5586 DIHED = 30.3037 - 1-4 NB = 13.6276 1-4 EEL = -640.0346 VDWAALS = 2708.9246 - EELEC = -21279.5979 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59151.1787 - Density = 1.0029 - DV/DL = -46.5242 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 289.72 PRESS = 0.0 - Etot = -15683.0181 EKtot = 3437.6860 EPtot = -19120.7041 - BOND = 22.5140 ANGLE = 23.5586 DIHED = 30.3037 - 1-4 NB = 13.6276 1-4 EEL = -640.0346 VDWAALS = 2708.9246 - EELEC = -21279.5979 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59151.1787 - Density = 1.0029 - DV/DL = -46.5242 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 300.05 PRESS = 0.0 - Etot = -15606.4888 EKtot = 3560.2346 EPtot = -19166.7234 - BOND = 14.0682 ANGLE = 22.6615 DIHED = 21.2357 - 1-4 NB = 14.2119 1-4 EEL = -636.4180 VDWAALS = 2753.7908 - EELEC = -21356.2735 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58963.8954 - Density = 1.0061 - DV/DL = -47.1772 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 300.05 PRESS = 0.0 - Etot = -15606.4888 EKtot = 3560.2346 EPtot = -19166.7234 - BOND = 14.0682 ANGLE = 22.6615 DIHED = 21.2357 - 1-4 NB = 14.2119 1-4 EEL = -636.4180 VDWAALS = 2753.7908 - EELEC = -21356.2735 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58963.8954 - Density = 1.0061 - DV/DL = -47.1772 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 294.39 PRESS = 0.0 - Etot = -15579.7038 EKtot = 3493.0527 EPtot = -19072.7565 - BOND = 34.3621 ANGLE = 24.7542 DIHED = 25.3656 - 1-4 NB = 13.2965 1-4 EEL = -637.3132 VDWAALS = 2892.0164 - EELEC = -21425.2381 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59403.7344 - Density = 0.9986 - DV/DL = -49.7975 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 294.39 PRESS = 0.0 - Etot = -15579.7038 EKtot = 3493.0527 EPtot = -19072.7565 - BOND = 34.3621 ANGLE = 24.7542 DIHED = 25.3656 - 1-4 NB = 13.2965 1-4 EEL = -637.3132 VDWAALS = 2892.0164 - EELEC = -21425.2381 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59403.7344 - Density = 0.9986 - DV/DL = -49.7975 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 301.93 PRESS = 0.0 - Etot = -15355.6175 EKtot = 3582.5850 EPtot = -18938.2025 - BOND = 30.8599 ANGLE = 20.8709 DIHED = 18.0589 - 1-4 NB = 16.4601 1-4 EEL = -645.0393 VDWAALS = 2657.4893 - EELEC = -21036.9023 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59648.5735 - Density = 0.9945 - DV/DL = -54.7949 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 301.93 PRESS = 0.0 - Etot = -15355.6175 EKtot = 3582.5850 EPtot = -18938.2025 - BOND = 30.8599 ANGLE = 20.8709 DIHED = 18.0589 - 1-4 NB = 16.4601 1-4 EEL = -645.0393 VDWAALS = 2657.4893 - EELEC = -21036.9023 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59648.5735 - Density = 0.9945 - DV/DL = -54.7949 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 293.82 PRESS = 0.0 - Etot = -15545.7926 EKtot = 3486.3389 EPtot = -19032.1314 - BOND = 20.7386 ANGLE = 20.9954 DIHED = 19.0497 - 1-4 NB = 13.6869 1-4 EEL = -634.6817 VDWAALS = 2810.7554 - EELEC = -21282.6759 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60096.9670 - Density = 0.9871 - DV/DL = -55.2901 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 293.82 PRESS = 0.0 - Etot = -15545.7926 EKtot = 3486.3389 EPtot = -19032.1314 - BOND = 20.7386 ANGLE = 20.9954 DIHED = 19.0497 - 1-4 NB = 13.6869 1-4 EEL = -634.6817 VDWAALS = 2810.7554 - EELEC = -21282.6759 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60096.9670 - Density = 0.9871 - DV/DL = -55.2901 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 297.65 PRESS = 0.0 - Etot = -15540.2624 EKtot = 3531.7200 EPtot = -19071.9824 - BOND = 19.3758 ANGLE = 20.6181 DIHED = 20.0792 - 1-4 NB = 14.4241 1-4 EEL = -637.9438 VDWAALS = 2892.3086 - EELEC = -21400.8445 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59975.1714 - Density = 0.9891 - DV/DL = -44.7309 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 297.65 PRESS = 0.0 - Etot = -15540.2624 EKtot = 3531.7200 EPtot = -19071.9824 - BOND = 19.3758 ANGLE = 20.6181 DIHED = 20.0792 - 1-4 NB = 14.4241 1-4 EEL = -637.9438 VDWAALS = 2892.3086 - EELEC = -21400.8445 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59975.1714 - Density = 0.9891 - DV/DL = -44.7309 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 306.38 PRESS = 0.0 - Etot = -15407.3139 EKtot = 3635.3010 EPtot = -19042.6150 - BOND = 11.8278 ANGLE = 24.2271 DIHED = 18.2050 - 1-4 NB = 16.0945 1-4 EEL = -636.8739 VDWAALS = 2758.6741 - EELEC = -21234.7696 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59140.6138 - Density = 1.0031 - DV/DL = -48.0586 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 306.38 PRESS = 0.0 - Etot = -15407.3139 EKtot = 3635.3010 EPtot = -19042.6150 - BOND = 11.8278 ANGLE = 24.2271 DIHED = 18.2050 - 1-4 NB = 16.0945 1-4 EEL = -636.8739 VDWAALS = 2758.6741 - EELEC = -21234.7696 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59140.6138 - Density = 1.0031 - DV/DL = -48.0586 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 293.92 PRESS = 0.0 - Etot = -15565.8360 EKtot = 3487.5730 EPtot = -19053.4090 - BOND = 16.8692 ANGLE = 22.7667 DIHED = 23.8708 - 1-4 NB = 16.3114 1-4 EEL = -636.2260 VDWAALS = 2862.9888 - EELEC = -21359.9899 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59569.9199 - Density = 0.9959 - DV/DL = -44.8036 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 293.92 PRESS = 0.0 - Etot = -15565.8358 EKtot = 3487.5732 EPtot = -19053.4090 - BOND = 16.8692 ANGLE = 22.7667 DIHED = 23.8708 - 1-4 NB = 16.3114 1-4 EEL = -636.2260 VDWAALS = 2862.9888 - EELEC = -21359.9899 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59569.9199 - Density = 0.9959 - DV/DL = -44.8036 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 296.23 PRESS = 0.0 - Etot = -15660.7511 EKtot = 3514.8906 EPtot = -19175.6418 - BOND = 19.1021 ANGLE = 22.2694 DIHED = 27.2757 - 1-4 NB = 18.0479 1-4 EEL = -640.5253 VDWAALS = 2736.8887 - EELEC = -21358.7003 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59612.5582 - Density = 0.9951 - DV/DL = -41.7888 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 296.23 PRESS = 0.0 - Etot = -15660.7511 EKtot = 3514.8906 EPtot = -19175.6418 - BOND = 19.1021 ANGLE = 22.2694 DIHED = 27.2757 - 1-4 NB = 18.0479 1-4 EEL = -640.5253 VDWAALS = 2736.8887 - EELEC = -21358.7003 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59612.5582 - Density = 0.9951 - DV/DL = -41.7888 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 296.91 PRESS = 0.0 - Etot = -15571.4293 EKtot = 3523.0371 EPtot = -19094.4664 - BOND = 13.5228 ANGLE = 23.8122 DIHED = 17.8947 - 1-4 NB = 13.0036 1-4 EEL = -633.8404 VDWAALS = 2772.9092 - EELEC = -21301.7685 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60214.7060 - Density = 0.9852 - DV/DL = -44.3534 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 296.91 PRESS = 0.0 - Etot = -15571.4293 EKtot = 3523.0371 EPtot = -19094.4664 - BOND = 13.5228 ANGLE = 23.8122 DIHED = 17.8947 - 1-4 NB = 13.0036 1-4 EEL = -633.8404 VDWAALS = 2772.9092 - EELEC = -21301.7685 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60214.7060 - Density = 0.9852 - DV/DL = -44.3534 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 303.45 PRESS = 0.0 - Etot = -15429.0733 EKtot = 3600.5940 EPtot = -19029.6673 - BOND = 22.9742 ANGLE = 24.1990 DIHED = 22.2203 - 1-4 NB = 16.2309 1-4 EEL = -639.6508 VDWAALS = 2860.6638 - EELEC = -21336.3047 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59797.5196 - Density = 0.9921 - DV/DL = -45.7753 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 303.45 PRESS = 0.0 - Etot = -15429.0733 EKtot = 3600.5940 EPtot = -19029.6673 - BOND = 22.9742 ANGLE = 24.1990 DIHED = 22.2203 - 1-4 NB = 16.2309 1-4 EEL = -639.6508 VDWAALS = 2860.6638 - EELEC = -21336.3047 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59797.5196 - Density = 0.9921 - DV/DL = -45.7753 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 305.00 PRESS = 0.0 - Etot = -15384.1928 EKtot = 3618.9756 EPtot = -19003.1683 - BOND = 21.7094 ANGLE = 22.1012 DIHED = 18.8505 - 1-4 NB = 16.2424 1-4 EEL = -647.6403 VDWAALS = 2741.8815 - EELEC = -21176.3129 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59821.8774 - Density = 0.9917 - DV/DL = -50.8632 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 305.00 PRESS = 0.0 - Etot = -15384.1928 EKtot = 3618.9756 EPtot = -19003.1683 - BOND = 21.7094 ANGLE = 22.1012 DIHED = 18.8505 - 1-4 NB = 16.2424 1-4 EEL = -647.6403 VDWAALS = 2741.8815 - EELEC = -21176.3129 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59821.8774 - Density = 0.9917 - DV/DL = -50.8632 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 289.94 PRESS = 0.0 - Etot = -15753.5134 EKtot = 3440.2778 EPtot = -19193.7913 - BOND = 19.7615 ANGLE = 24.5008 DIHED = 19.8233 - 1-4 NB = 13.9146 1-4 EEL = -635.8954 VDWAALS = 2886.7115 - EELEC = -21522.6075 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59064.8230 - Density = 1.0044 - DV/DL = -45.6628 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 289.94 PRESS = 0.0 - Etot = -15753.5134 EKtot = 3440.2778 EPtot = -19193.7913 - BOND = 19.7615 ANGLE = 24.5008 DIHED = 19.8233 - 1-4 NB = 13.9146 1-4 EEL = -635.8954 VDWAALS = 2886.7115 - EELEC = -21522.6075 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59064.8230 - Density = 1.0044 - DV/DL = -45.6628 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 291.64 PRESS = 0.0 - Etot = -15627.5414 EKtot = 3460.4521 EPtot = -19087.9935 - BOND = 27.0292 ANGLE = 19.5363 DIHED = 21.2969 - 1-4 NB = 15.6220 1-4 EEL = -641.7018 VDWAALS = 2853.2181 - EELEC = -21382.9943 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59732.4101 - Density = 0.9932 - DV/DL = -47.1684 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 291.64 PRESS = 0.0 - Etot = -15627.5409 EKtot = 3460.4526 EPtot = -19087.9935 - BOND = 27.0292 ANGLE = 19.5363 DIHED = 21.2969 - 1-4 NB = 15.6220 1-4 EEL = -641.7018 VDWAALS = 2853.2181 - EELEC = -21382.9943 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59732.4101 - Density = 0.9932 - DV/DL = -47.1684 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 290.50 PRESS = 0.0 - Etot = -15542.6868 EKtot = 3446.9814 EPtot = -18989.6683 - BOND = 22.2823 ANGLE = 21.0184 DIHED = 24.5404 - 1-4 NB = 13.3105 1-4 EEL = -631.5529 VDWAALS = 2784.4237 - EELEC = -21223.6907 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59541.0747 - Density = 0.9963 - DV/DL = -49.5301 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 290.50 PRESS = 0.0 - Etot = -15542.6868 EKtot = 3446.9814 EPtot = -18989.6683 - BOND = 22.2823 ANGLE = 21.0184 DIHED = 24.5404 - 1-4 NB = 13.3105 1-4 EEL = -631.5529 VDWAALS = 2784.4237 - EELEC = -21223.6907 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59541.0747 - Density = 0.9963 - DV/DL = -49.5301 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 289.99 PRESS = 0.0 - Etot = -15489.4913 EKtot = 3440.8752 EPtot = -18930.3665 - BOND = 27.8806 ANGLE = 19.7017 DIHED = 22.8061 - 1-4 NB = 15.2961 1-4 EEL = -636.6696 VDWAALS = 2741.3207 - EELEC = -21120.7020 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60369.6136 - Density = 0.9827 - DV/DL = -48.2450 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 289.99 PRESS = 0.0 - Etot = -15489.4913 EKtot = 3440.8752 EPtot = -18930.3665 - BOND = 27.8806 ANGLE = 19.7017 DIHED = 22.8061 - 1-4 NB = 15.2961 1-4 EEL = -636.6696 VDWAALS = 2741.3207 - EELEC = -21120.7020 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60369.6136 - Density = 0.9827 - DV/DL = -48.2450 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 292.34 PRESS = 0.0 - Etot = -15651.0856 EKtot = 3468.8079 EPtot = -19119.8934 - BOND = 30.4058 ANGLE = 25.8938 DIHED = 23.5505 - 1-4 NB = 17.7658 1-4 EEL = -643.6907 VDWAALS = 2925.3810 - EELEC = -21499.1996 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60100.1481 - Density = 0.9871 - DV/DL = -42.1691 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 292.34 PRESS = 0.0 - Etot = -15651.0856 EKtot = 3468.8079 EPtot = -19119.8934 - BOND = 30.4058 ANGLE = 25.8938 DIHED = 23.5505 - 1-4 NB = 17.7658 1-4 EEL = -643.6907 VDWAALS = 2925.3810 - EELEC = -21499.1996 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60100.1481 - Density = 0.9871 - DV/DL = -42.1691 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 301.69 PRESS = 0.0 - Etot = -15477.3369 EKtot = 3579.6606 EPtot = -19056.9976 - BOND = 18.7698 ANGLE = 16.1149 DIHED = 30.5542 - 1-4 NB = 15.4780 1-4 EEL = -644.8391 VDWAALS = 2819.8535 - EELEC = -21312.9289 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60149.4204 - Density = 0.9863 - DV/DL = -48.3058 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 301.69 PRESS = 0.0 - Etot = -15477.3369 EKtot = 3579.6606 EPtot = -19056.9976 - BOND = 18.7698 ANGLE = 16.1149 DIHED = 30.5542 - 1-4 NB = 15.4780 1-4 EEL = -644.8391 VDWAALS = 2819.8535 - EELEC = -21312.9289 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60149.4204 - Density = 0.9863 - DV/DL = -48.3058 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 287.77 PRESS = 0.0 - Etot = -15603.4959 EKtot = 3414.5535 EPtot = -19018.0494 - BOND = 26.3977 ANGLE = 16.3759 DIHED = 21.6218 - 1-4 NB = 15.6136 1-4 EEL = -641.5535 VDWAALS = 2728.9020 - EELEC = -21185.4068 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59921.9685 - Density = 0.9900 - DV/DL = -50.3255 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 287.77 PRESS = 0.0 - Etot = -15603.4961 EKtot = 3414.5532 EPtot = -19018.0494 - BOND = 26.3977 ANGLE = 16.3759 DIHED = 21.6218 - 1-4 NB = 15.6136 1-4 EEL = -641.5535 VDWAALS = 2728.9020 - EELEC = -21185.4068 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59921.9685 - Density = 0.9900 - DV/DL = -50.3255 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 304.03 PRESS = 0.0 - Etot = -15425.0575 EKtot = 3607.4756 EPtot = -19032.5330 - BOND = 23.7314 ANGLE = 21.4073 DIHED = 24.4092 - 1-4 NB = 16.0080 1-4 EEL = -636.7612 VDWAALS = 2820.1337 - EELEC = -21301.4614 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59803.5225 - Density = 0.9920 - DV/DL = -45.8558 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 304.03 PRESS = 0.0 - Etot = -15425.0575 EKtot = 3607.4756 EPtot = -19032.5330 - BOND = 23.7314 ANGLE = 21.4073 DIHED = 24.4092 - 1-4 NB = 16.0080 1-4 EEL = -636.7612 VDWAALS = 2820.1337 - EELEC = -21301.4614 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59803.5225 - Density = 0.9920 - DV/DL = -45.8558 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 294.39 PRESS = 0.0 - Etot = -15517.8841 EKtot = 3493.1331 EPtot = -19011.0172 - BOND = 19.4829 ANGLE = 26.0320 DIHED = 24.0450 - 1-4 NB = 15.9838 1-4 EEL = -649.1144 VDWAALS = 2886.0270 - EELEC = -21333.4736 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59534.2326 - Density = 0.9965 - DV/DL = -45.5193 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 294.39 PRESS = 0.0 - Etot = -15517.8841 EKtot = 3493.1331 EPtot = -19011.0172 - BOND = 19.4829 ANGLE = 26.0320 DIHED = 24.0450 - 1-4 NB = 15.9838 1-4 EEL = -649.1144 VDWAALS = 2886.0270 - EELEC = -21333.4736 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59534.2326 - Density = 0.9965 - DV/DL = -45.5193 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 297.93 PRESS = 0.0 - Etot = -15499.7479 EKtot = 3535.1323 EPtot = -19034.8802 - BOND = 24.3191 ANGLE = 25.4302 DIHED = 22.5283 - 1-4 NB = 15.0600 1-4 EEL = -640.9848 VDWAALS = 2737.0842 - EELEC = -21218.3171 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59975.9616 - Density = 0.9891 - DV/DL = -47.9995 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 297.93 PRESS = 0.0 - Etot = -15499.7479 EKtot = 3535.1323 EPtot = -19034.8802 - BOND = 24.3191 ANGLE = 25.4302 DIHED = 22.5283 - 1-4 NB = 15.0600 1-4 EEL = -640.9848 VDWAALS = 2737.0842 - EELEC = -21218.3171 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59975.9616 - Density = 0.9891 - DV/DL = -47.9995 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 299.21 PRESS = 0.0 - Etot = -15491.4907 EKtot = 3550.3267 EPtot = -19041.8174 - BOND = 16.0567 ANGLE = 21.0813 DIHED = 23.9162 - 1-4 NB = 14.7382 1-4 EEL = -638.4886 VDWAALS = 2813.3582 - EELEC = -21292.4794 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59742.8471 - Density = 0.9930 - DV/DL = -53.8809 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 299.21 PRESS = 0.0 - Etot = -15491.4907 EKtot = 3550.3267 EPtot = -19041.8174 - BOND = 16.0567 ANGLE = 21.0813 DIHED = 23.9162 - 1-4 NB = 14.7382 1-4 EEL = -638.4886 VDWAALS = 2813.3582 - EELEC = -21292.4794 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59742.8471 - Density = 0.9930 - DV/DL = -53.8809 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 293.98 PRESS = 0.0 - Etot = -15412.1255 EKtot = 3488.1855 EPtot = -18900.3110 - BOND = 17.5389 ANGLE = 21.5946 DIHED = 26.8640 - 1-4 NB = 16.0811 1-4 EEL = -642.0363 VDWAALS = 2701.4998 - EELEC = -21041.8531 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59798.0808 - Density = 0.9921 - DV/DL = -52.4629 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 293.98 PRESS = 0.0 - Etot = -15412.1255 EKtot = 3488.1855 EPtot = -18900.3110 - BOND = 17.5389 ANGLE = 21.5946 DIHED = 26.8640 - 1-4 NB = 16.0811 1-4 EEL = -642.0363 VDWAALS = 2701.4998 - EELEC = -21041.8531 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59798.0808 - Density = 0.9921 - DV/DL = -52.4629 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 298.10 PRESS = 0.0 - Etot = -15461.1201 EKtot = 3537.1323 EPtot = -18998.2524 - BOND = 22.4545 ANGLE = 23.6769 DIHED = 18.6143 - 1-4 NB = 14.8159 1-4 EEL = -642.9511 VDWAALS = 2789.8494 - EELEC = -21224.7123 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59812.5026 - Density = 0.9918 - DV/DL = -45.3479 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 298.10 PRESS = 0.0 - Etot = -15461.1201 EKtot = 3537.1323 EPtot = -18998.2524 - BOND = 22.4545 ANGLE = 23.6769 DIHED = 18.6143 - 1-4 NB = 14.8159 1-4 EEL = -642.9511 VDWAALS = 2789.8494 - EELEC = -21224.7123 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59812.5026 - Density = 0.9918 - DV/DL = -45.3479 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 293.37 PRESS = 0.0 - Etot = -15470.8763 EKtot = 3481.0464 EPtot = -18951.9226 - BOND = 19.1082 ANGLE = 23.0158 DIHED = 25.1599 - 1-4 NB = 15.5406 1-4 EEL = -643.5258 VDWAALS = 2872.0544 - EELEC = -21263.2757 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59964.8784 - Density = 0.9893 - DV/DL = -52.6720 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 293.37 PRESS = 0.0 - Etot = -15470.8763 EKtot = 3481.0464 EPtot = -18951.9226 - BOND = 19.1082 ANGLE = 23.0158 DIHED = 25.1599 - 1-4 NB = 15.5406 1-4 EEL = -643.5258 VDWAALS = 2872.0544 - EELEC = -21263.2757 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59964.8784 - Density = 0.9893 - DV/DL = -52.6720 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 291.17 PRESS = 0.0 - Etot = -15569.8260 EKtot = 3454.8667 EPtot = -19024.6927 - BOND = 26.0267 ANGLE = 19.9190 DIHED = 21.8909 - 1-4 NB = 15.4337 1-4 EEL = -638.9142 VDWAALS = 2709.8230 - EELEC = -21178.8718 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.4841 - Density = 0.9856 - DV/DL = -44.4830 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 291.17 PRESS = 0.0 - Etot = -15569.8260 EKtot = 3454.8667 EPtot = -19024.6927 - BOND = 26.0267 ANGLE = 19.9190 DIHED = 21.8909 - 1-4 NB = 15.4337 1-4 EEL = -638.9142 VDWAALS = 2709.8230 - EELEC = -21178.8718 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.4841 - Density = 0.9856 - DV/DL = -44.4830 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 298.70 PRESS = 0.0 - Etot = -15447.3882 EKtot = 3544.2261 EPtot = -18991.6142 - BOND = 23.0077 ANGLE = 23.6685 DIHED = 28.2095 - 1-4 NB = 17.8495 1-4 EEL = -642.2627 VDWAALS = 2785.8573 - EELEC = -21227.9441 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59951.1465 - Density = 0.9895 - DV/DL = -47.2752 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 298.70 PRESS = 0.0 - Etot = -15447.3882 EKtot = 3544.2261 EPtot = -18991.6142 - BOND = 23.0077 ANGLE = 23.6685 DIHED = 28.2095 - 1-4 NB = 17.8495 1-4 EEL = -642.2627 VDWAALS = 2785.8573 - EELEC = -21227.9441 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59951.1465 - Density = 0.9895 - DV/DL = -47.2752 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 296.06 PRESS = 0.0 - Etot = -15453.2616 EKtot = 3512.8606 EPtot = -18966.1222 - BOND = 24.9632 ANGLE = 15.2637 DIHED = 23.0285 - 1-4 NB = 14.0679 1-4 EEL = -637.6648 VDWAALS = 2696.1530 - EELEC = -21101.9337 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60044.3915 - Density = 0.9880 - DV/DL = -44.5840 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 296.06 PRESS = 0.0 - Etot = -15453.2616 EKtot = 3512.8606 EPtot = -18966.1222 - BOND = 24.9632 ANGLE = 15.2637 DIHED = 23.0285 - 1-4 NB = 14.0679 1-4 EEL = -637.6648 VDWAALS = 2696.1530 - EELEC = -21101.9337 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60044.3915 - Density = 0.9880 - DV/DL = -44.5840 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 296.27 PRESS = 0.0 - Etot = -15482.2749 EKtot = 3515.3967 EPtot = -18997.6716 - BOND = 22.1534 ANGLE = 16.2529 DIHED = 22.0303 - 1-4 NB = 15.7259 1-4 EEL = -646.7398 VDWAALS = 2810.4714 - EELEC = -21237.5657 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60184.8940 - Density = 0.9857 - DV/DL = -43.2340 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 296.27 PRESS = 0.0 - Etot = -15482.2751 EKtot = 3515.3965 EPtot = -18997.6716 - BOND = 22.1534 ANGLE = 16.2529 DIHED = 22.0303 - 1-4 NB = 15.7259 1-4 EEL = -646.7398 VDWAALS = 2810.4714 - EELEC = -21237.5657 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60184.8940 - Density = 0.9857 - DV/DL = -43.2340 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 297.00 PRESS = 0.0 - Etot = -15508.0643 EKtot = 3524.0632 EPtot = -19032.1276 - BOND = 23.1647 ANGLE = 21.8039 DIHED = 23.8207 - 1-4 NB = 15.0328 1-4 EEL = -643.7885 VDWAALS = 2864.0051 - EELEC = -21336.1662 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59565.3715 - Density = 0.9959 - DV/DL = -47.0093 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 297.00 PRESS = 0.0 - Etot = -15508.0643 EKtot = 3524.0632 EPtot = -19032.1276 - BOND = 23.1647 ANGLE = 21.8039 DIHED = 23.8207 - 1-4 NB = 15.0328 1-4 EEL = -643.7885 VDWAALS = 2864.0051 - EELEC = -21336.1662 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59565.3715 - Density = 0.9959 - DV/DL = -47.0093 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 300.71 PRESS = 0.0 - Etot = -15433.4118 EKtot = 3568.1091 EPtot = -19001.5209 - BOND = 19.2246 ANGLE = 26.0311 DIHED = 27.9615 - 1-4 NB = 13.7890 1-4 EEL = -639.2341 VDWAALS = 2827.2701 - EELEC = -21276.5631 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60015.5155 - Density = 0.9885 - DV/DL = -50.4106 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 300.71 PRESS = 0.0 - Etot = -15433.4118 EKtot = 3568.1091 EPtot = -19001.5209 - BOND = 19.2246 ANGLE = 26.0311 DIHED = 27.9615 - 1-4 NB = 13.7890 1-4 EEL = -639.2341 VDWAALS = 2827.2701 - EELEC = -21276.5631 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60015.5155 - Density = 0.9885 - DV/DL = -50.4106 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 298.88 PRESS = 0.0 - Etot = -15462.2603 EKtot = 3546.3857 EPtot = -19008.6461 - BOND = 20.8247 ANGLE = 30.0718 DIHED = 26.3907 - 1-4 NB = 15.6744 1-4 EEL = -639.9686 VDWAALS = 2816.6482 - EELEC = -21278.2873 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60257.0937 - Density = 0.9845 - DV/DL = -48.8231 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 298.88 PRESS = 0.0 - Etot = -15462.2603 EKtot = 3546.3857 EPtot = -19008.6461 - BOND = 20.8247 ANGLE = 30.0718 DIHED = 26.3907 - 1-4 NB = 15.6744 1-4 EEL = -639.9686 VDWAALS = 2816.6482 - EELEC = -21278.2873 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60257.0937 - Density = 0.9845 - DV/DL = -48.8231 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 294.24 PRESS = 0.0 - Etot = -15578.3524 EKtot = 3491.3699 EPtot = -19069.7223 - BOND = 21.3590 ANGLE = 23.0572 DIHED = 25.7127 - 1-4 NB = 13.7523 1-4 EEL = -632.7604 VDWAALS = 2885.3018 - EELEC = -21406.1449 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60489.0961 - Density = 0.9807 - DV/DL = -49.9503 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 294.24 PRESS = 0.0 - Etot = -15578.3524 EKtot = 3491.3699 EPtot = -19069.7223 - BOND = 21.3590 ANGLE = 23.0572 DIHED = 25.7127 - 1-4 NB = 13.7523 1-4 EEL = -632.7604 VDWAALS = 2885.3018 - EELEC = -21406.1449 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60489.0961 - Density = 0.9807 - DV/DL = -49.9503 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 304.29 PRESS = 0.0 - Etot = -15355.9533 EKtot = 3610.6128 EPtot = -18966.5661 - BOND = 17.1904 ANGLE = 30.3182 DIHED = 16.4201 - 1-4 NB = 17.7858 1-4 EEL = -640.5800 VDWAALS = 2838.5798 - EELEC = -21246.2805 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60340.1742 - Density = 0.9831 - DV/DL = -54.7159 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 304.29 PRESS = 0.0 - Etot = -15355.9533 EKtot = 3610.6128 EPtot = -18966.5661 - BOND = 17.1904 ANGLE = 30.3182 DIHED = 16.4201 - 1-4 NB = 17.7858 1-4 EEL = -640.5800 VDWAALS = 2838.5798 - EELEC = -21246.2805 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60340.1742 - Density = 0.9831 - DV/DL = -54.7159 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 297.89 PRESS = 0.0 - Etot = -15445.2400 EKtot = 3534.6279 EPtot = -18979.8680 - BOND = 21.0797 ANGLE = 20.4310 DIHED = 22.2805 - 1-4 NB = 15.3513 1-4 EEL = -640.3351 VDWAALS = 2994.9482 - EELEC = -21413.6235 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60319.0659 - Density = 0.9835 - DV/DL = -53.8052 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 297.89 PRESS = 0.0 - Etot = -15445.2400 EKtot = 3534.6279 EPtot = -18979.8680 - BOND = 21.0797 ANGLE = 20.4310 DIHED = 22.2805 - 1-4 NB = 15.3513 1-4 EEL = -640.3351 VDWAALS = 2994.9482 - EELEC = -21413.6235 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60319.0659 - Density = 0.9835 - DV/DL = -53.8052 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 299.05 PRESS = 0.0 - Etot = -15476.2096 EKtot = 3548.3433 EPtot = -19024.5529 - BOND = 23.9282 ANGLE = 27.8936 DIHED = 20.2985 - 1-4 NB = 16.7529 1-4 EEL = -646.1131 VDWAALS = 2857.6377 - EELEC = -21324.9506 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60113.8667 - Density = 0.9869 - DV/DL = -48.9856 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 299.05 PRESS = 0.0 - Etot = -15476.2096 EKtot = 3548.3433 EPtot = -19024.5529 - BOND = 23.9282 ANGLE = 27.8936 DIHED = 20.2985 - 1-4 NB = 16.7529 1-4 EEL = -646.1131 VDWAALS = 2857.6377 - EELEC = -21324.9506 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60113.8667 - Density = 0.9869 - DV/DL = -48.9856 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 305.81 PRESS = 0.0 - Etot = -15425.8586 EKtot = 3628.6079 EPtot = -19054.4665 - BOND = 20.9933 ANGLE = 18.2338 DIHED = 16.1709 - 1-4 NB = 15.5241 1-4 EEL = -639.9848 VDWAALS = 2803.6174 - EELEC = -21289.0212 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60183.4438 - Density = 0.9857 - DV/DL = -51.2136 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 305.81 PRESS = 0.0 - Etot = -15425.8584 EKtot = 3628.6082 EPtot = -19054.4665 - BOND = 20.9933 ANGLE = 18.2338 DIHED = 16.1709 - 1-4 NB = 15.5241 1-4 EEL = -639.9848 VDWAALS = 2803.6174 - EELEC = -21289.0212 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60183.4438 - Density = 0.9857 - DV/DL = -51.2136 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 303.89 PRESS = 0.0 - Etot = -15357.9452 EKtot = 3605.8164 EPtot = -18963.7616 - BOND = 20.9041 ANGLE = 21.5241 DIHED = 21.1454 - 1-4 NB = 15.3535 1-4 EEL = -641.3079 VDWAALS = 2794.3553 - EELEC = -21195.7362 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60408.6285 - Density = 0.9820 - DV/DL = -48.8872 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 303.89 PRESS = 0.0 - Etot = -15357.9452 EKtot = 3605.8164 EPtot = -18963.7616 - BOND = 20.9041 ANGLE = 21.5241 DIHED = 21.1454 - 1-4 NB = 15.3535 1-4 EEL = -641.3079 VDWAALS = 2794.3553 - EELEC = -21195.7362 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60408.6285 - Density = 0.9820 - DV/DL = -48.8872 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 297.73 PRESS = 0.0 - Etot = -15394.7353 EKtot = 3532.7749 EPtot = -18927.5102 - BOND = 22.0938 ANGLE = 24.2337 DIHED = 30.6081 - 1-4 NB = 14.9710 1-4 EEL = -645.7030 VDWAALS = 2729.8281 - EELEC = -21103.5420 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60155.4718 - Density = 0.9862 - DV/DL = -49.4267 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 297.73 PRESS = 0.0 - Etot = -15394.7353 EKtot = 3532.7749 EPtot = -18927.5102 - BOND = 22.0938 ANGLE = 24.2337 DIHED = 30.6081 - 1-4 NB = 14.9710 1-4 EEL = -645.7030 VDWAALS = 2729.8281 - EELEC = -21103.5420 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60155.4718 - Density = 0.9862 - DV/DL = -49.4267 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 301.67 PRESS = 0.0 - Etot = -15315.8214 EKtot = 3579.4214 EPtot = -18895.2428 - BOND = 28.3822 ANGLE = 24.6626 DIHED = 26.9439 - 1-4 NB = 15.5556 1-4 EEL = -645.2965 VDWAALS = 2741.4211 - EELEC = -21086.9118 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60089.5278 - Density = 0.9873 - DV/DL = -48.5784 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 301.67 PRESS = 0.0 - Etot = -15315.8214 EKtot = 3579.4214 EPtot = -18895.2428 - BOND = 28.3822 ANGLE = 24.6626 DIHED = 26.9439 - 1-4 NB = 15.5556 1-4 EEL = -645.2965 VDWAALS = 2741.4211 - EELEC = -21086.9118 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60089.5278 - Density = 0.9873 - DV/DL = -48.5784 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 297.19 PRESS = 0.0 - Etot = -15507.4516 EKtot = 3526.2914 EPtot = -19033.7430 - BOND = 21.8517 ANGLE = 23.7045 DIHED = 23.4308 - 1-4 NB = 15.5689 1-4 EEL = -640.4464 VDWAALS = 2784.9614 - EELEC = -21262.8139 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59908.8297 - Density = 0.9903 - DV/DL = -48.5833 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 4.01 PRESS = 0.0 - Etot = 91.6789 EKtot = 47.6251 EPtot = 72.4550 - BOND = 4.1753 ANGLE = 3.8280 DIHED = 4.0862 - 1-4 NB = 1.4912 1-4 EEL = 4.3765 VDWAALS = 69.2456 - EELEC = 113.0978 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 391.2090 - Density = 0.0065 - DV/DL = 3.6620 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 297.19 PRESS = 0.0 - Etot = -15507.4516 EKtot = 3526.2914 EPtot = -19033.7430 - BOND = 21.8517 ANGLE = 23.7045 DIHED = 23.4308 - 1-4 NB = 15.5689 1-4 EEL = -640.4464 VDWAALS = 2784.9614 - EELEC = -21262.8139 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59908.8297 - Density = 0.9903 - DV/DL = -48.5833 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 4.01 PRESS = 0.0 - Etot = 91.6789 EKtot = 47.6251 EPtot = 72.4550 - BOND = 4.1753 ANGLE = 3.8280 DIHED = 4.0862 - 1-4 NB = 1.4912 1-4 EEL = 4.3765 VDWAALS = 69.2456 - EELEC = 113.0978 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 391.2090 - Density = 0.0065 - DV/DL = 3.6620 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 4.01 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -48.0977 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -48.0977 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 300.50 PRESS = 0.0 - Etot = -15546.0068 EKtot = 3565.6443 EPtot = -19111.6511 - BOND = 22.9814 ANGLE = 28.9393 DIHED = 29.8784 - 1-4 NB = 15.9565 1-4 EEL = -639.7799 VDWAALS = 2797.4872 - EELEC = -21367.1140 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60406.3275 - Density = 0.9821 - DV/DL = -50.9992 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 300.50 PRESS = 0.0 - Etot = -15546.0068 EKtot = 3565.6443 EPtot = -19111.6511 - BOND = 22.9814 ANGLE = 28.9393 DIHED = 29.8784 - 1-4 NB = 15.9565 1-4 EEL = -639.7799 VDWAALS = 2797.4872 - EELEC = -21367.1140 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60406.3275 - Density = 0.9821 - DV/DL = -50.9992 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 290.57 PRESS = 0.0 - Etot = -15518.2155 EKtot = 3447.7546 EPtot = -18965.9701 - BOND = 21.9773 ANGLE = 23.5095 DIHED = 29.6664 - 1-4 NB = 14.5964 1-4 EEL = -641.4276 VDWAALS = 2738.0434 - EELEC = -21152.3356 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60648.3336 - Density = 0.9782 - DV/DL = -48.5823 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 290.57 PRESS = 0.0 - Etot = -15518.2155 EKtot = 3447.7546 EPtot = -18965.9701 - BOND = 21.9773 ANGLE = 23.5095 DIHED = 29.6664 - 1-4 NB = 14.5964 1-4 EEL = -641.4276 VDWAALS = 2738.0434 - EELEC = -21152.3356 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60648.3336 - Density = 0.9782 - DV/DL = -48.5823 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 307.37 PRESS = 0.0 - Etot = -15421.6676 EKtot = 3647.1572 EPtot = -19068.8249 - BOND = 15.3283 ANGLE = 20.3739 DIHED = 23.3244 - 1-4 NB = 13.3585 1-4 EEL = -635.9637 VDWAALS = 2732.0924 - EELEC = -21237.3387 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60611.1562 - Density = 0.9788 - DV/DL = -47.5441 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 307.37 PRESS = 0.0 - Etot = -15421.6676 EKtot = 3647.1572 EPtot = -19068.8249 - BOND = 15.3283 ANGLE = 20.3739 DIHED = 23.3244 - 1-4 NB = 13.3585 1-4 EEL = -635.9637 VDWAALS = 2732.0924 - EELEC = -21237.3387 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60611.1562 - Density = 0.9788 - DV/DL = -47.5441 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 298.88 PRESS = 0.0 - Etot = -15507.6937 EKtot = 3546.4131 EPtot = -19054.1068 - BOND = 18.4063 ANGLE = 22.2817 DIHED = 12.5968 - 1-4 NB = 14.5964 1-4 EEL = -637.3556 VDWAALS = 2761.6700 - EELEC = -21246.3025 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60593.0685 - Density = 0.9790 - DV/DL = -53.5643 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 298.88 PRESS = 0.0 - Etot = -15507.6937 EKtot = 3546.4131 EPtot = -19054.1068 - BOND = 18.4063 ANGLE = 22.2817 DIHED = 12.5968 - 1-4 NB = 14.5964 1-4 EEL = -637.3556 VDWAALS = 2761.6700 - EELEC = -21246.3025 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60593.0685 - Density = 0.9790 - DV/DL = -53.5643 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 294.19 PRESS = 0.0 - Etot = -15640.4117 EKtot = 3490.6812 EPtot = -19131.0928 - BOND = 23.7638 ANGLE = 22.2251 DIHED = 28.9364 - 1-4 NB = 14.0871 1-4 EEL = -636.3135 VDWAALS = 2829.4546 - EELEC = -21413.2463 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60178.7461 - Density = 0.9858 - DV/DL = -43.8732 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 294.19 PRESS = 0.0 - Etot = -15640.4117 EKtot = 3490.6812 EPtot = -19131.0928 - BOND = 23.7638 ANGLE = 22.2251 DIHED = 28.9364 - 1-4 NB = 14.0871 1-4 EEL = -636.3135 VDWAALS = 2829.4546 - EELEC = -21413.2463 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60178.7461 - Density = 0.9858 - DV/DL = -43.8732 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 290.53 PRESS = 0.0 - Etot = -15604.4244 EKtot = 3447.2539 EPtot = -19051.6784 - BOND = 17.2966 ANGLE = 25.7652 DIHED = 13.8892 - 1-4 NB = 16.2056 1-4 EEL = -636.5568 VDWAALS = 2727.6246 - EELEC = -21215.9027 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60593.9777 - Density = 0.9790 - DV/DL = -48.9145 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 290.53 PRESS = 0.0 - Etot = -15604.4244 EKtot = 3447.2539 EPtot = -19051.6784 - BOND = 17.2966 ANGLE = 25.7652 DIHED = 13.8892 - 1-4 NB = 16.2056 1-4 EEL = -636.5568 VDWAALS = 2727.6246 - EELEC = -21215.9027 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60593.9777 - Density = 0.9790 - DV/DL = -48.9145 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 298.52 PRESS = 0.0 - Etot = -15450.6952 EKtot = 3542.0994 EPtot = -18992.7946 - BOND = 21.7096 ANGLE = 26.3294 DIHED = 26.1457 - 1-4 NB = 16.0267 1-4 EEL = -638.8776 VDWAALS = 2667.0695 - EELEC = -21111.1979 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59878.7038 - Density = 0.9907 - DV/DL = -50.2636 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 298.52 PRESS = 0.0 - Etot = -15450.6952 EKtot = 3542.0994 EPtot = -18992.7946 - BOND = 21.7096 ANGLE = 26.3294 DIHED = 26.1457 - 1-4 NB = 16.0267 1-4 EEL = -638.8776 VDWAALS = 2667.0695 - EELEC = -21111.1979 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59878.7038 - Density = 0.9907 - DV/DL = -50.2636 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 298.74 PRESS = 0.0 - Etot = -15457.1950 EKtot = 3544.7202 EPtot = -19001.9152 - BOND = 23.8927 ANGLE = 36.1079 DIHED = 20.4205 - 1-4 NB = 14.2081 1-4 EEL = -642.6472 VDWAALS = 2760.3591 - EELEC = -21214.2563 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60363.6698 - Density = 0.9828 - DV/DL = -53.8941 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 298.74 PRESS = 0.0 - Etot = -15457.1950 EKtot = 3544.7202 EPtot = -19001.9152 - BOND = 23.8927 ANGLE = 36.1079 DIHED = 20.4205 - 1-4 NB = 14.2081 1-4 EEL = -642.6472 VDWAALS = 2760.3591 - EELEC = -21214.2563 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60363.6698 - Density = 0.9828 - DV/DL = -53.8941 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 295.18 PRESS = 0.0 - Etot = -15451.9748 EKtot = 3502.5139 EPtot = -18954.4887 - BOND = 27.7643 ANGLE = 27.9312 DIHED = 18.7641 - 1-4 NB = 15.2992 1-4 EEL = -644.0295 VDWAALS = 2849.3855 - EELEC = -21249.6035 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59762.2601 - Density = 0.9927 - DV/DL = -50.6971 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 295.18 PRESS = 0.0 - Etot = -15451.9748 EKtot = 3502.5139 EPtot = -18954.4887 - BOND = 27.7643 ANGLE = 27.9312 DIHED = 18.7641 - 1-4 NB = 15.2992 1-4 EEL = -644.0295 VDWAALS = 2849.3855 - EELEC = -21249.6035 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59762.2601 - Density = 0.9927 - DV/DL = -50.6971 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 296.61 PRESS = 0.0 - Etot = -15425.3656 EKtot = 3519.4431 EPtot = -18944.8087 - BOND = 19.9561 ANGLE = 24.2039 DIHED = 18.7506 - 1-4 NB = 15.3256 1-4 EEL = -641.1197 VDWAALS = 2734.2599 - EELEC = -21116.1852 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59964.4504 - Density = 0.9893 - DV/DL = -45.2247 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 296.61 PRESS = 0.0 - Etot = -15425.3656 EKtot = 3519.4431 EPtot = -18944.8087 - BOND = 19.9561 ANGLE = 24.2039 DIHED = 18.7506 - 1-4 NB = 15.3256 1-4 EEL = -641.1197 VDWAALS = 2734.2599 - EELEC = -21116.1852 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59964.4504 - Density = 0.9893 - DV/DL = -45.2247 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 293.89 PRESS = 0.0 - Etot = -15507.7529 EKtot = 3487.1130 EPtot = -18994.8659 - BOND = 22.7155 ANGLE = 20.2714 DIHED = 18.7666 - 1-4 NB = 16.5968 1-4 EEL = -638.4319 VDWAALS = 2713.0872 - EELEC = -21147.8715 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59750.2372 - Density = 0.9929 - DV/DL = -47.5911 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 293.89 PRESS = 0.0 - Etot = -15507.7529 EKtot = 3487.1130 EPtot = -18994.8659 - BOND = 22.7155 ANGLE = 20.2714 DIHED = 18.7666 - 1-4 NB = 16.5968 1-4 EEL = -638.4319 VDWAALS = 2713.0872 - EELEC = -21147.8715 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59750.2372 - Density = 0.9929 - DV/DL = -47.5911 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 300.53 PRESS = 0.0 - Etot = -15466.6740 EKtot = 3565.9465 EPtot = -19032.6206 - BOND = 25.4239 ANGLE = 23.7569 DIHED = 20.5786 - 1-4 NB = 14.8186 1-4 EEL = -634.1581 VDWAALS = 2905.5139 - EELEC = -21388.5544 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59647.2716 - Density = 0.9946 - DV/DL = -44.8815 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 300.53 PRESS = 0.0 - Etot = -15466.6740 EKtot = 3565.9465 EPtot = -19032.6206 - BOND = 25.4239 ANGLE = 23.7569 DIHED = 20.5786 - 1-4 NB = 14.8186 1-4 EEL = -634.1581 VDWAALS = 2905.5139 - EELEC = -21388.5544 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59647.2716 - Density = 0.9946 - DV/DL = -44.8815 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 295.09 PRESS = 0.0 - Etot = -15476.1278 EKtot = 3501.4536 EPtot = -18977.5814 - BOND = 23.5209 ANGLE = 17.8671 DIHED = 26.0339 - 1-4 NB = 14.5449 1-4 EEL = -641.3860 VDWAALS = 2810.2127 - EELEC = -21228.3750 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60319.8740 - Density = 0.9835 - DV/DL = -49.2810 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 295.09 PRESS = 0.0 - Etot = -15476.1278 EKtot = 3501.4536 EPtot = -18977.5814 - BOND = 23.5209 ANGLE = 17.8671 DIHED = 26.0339 - 1-4 NB = 14.5449 1-4 EEL = -641.3860 VDWAALS = 2810.2127 - EELEC = -21228.3750 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60319.8740 - Density = 0.9835 - DV/DL = -49.2810 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 292.01 PRESS = 0.0 - Etot = -15520.5773 EKtot = 3464.8323 EPtot = -18985.4096 - BOND = 19.0063 ANGLE = 20.1300 DIHED = 25.8311 - 1-4 NB = 18.3894 1-4 EEL = -641.7776 VDWAALS = 2808.9930 - EELEC = -21235.9818 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60061.9668 - Density = 0.9877 - DV/DL = -62.2332 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 292.01 PRESS = 0.0 - Etot = -15520.5773 EKtot = 3464.8323 EPtot = -18985.4096 - BOND = 19.0063 ANGLE = 20.1300 DIHED = 25.8311 - 1-4 NB = 18.3894 1-4 EEL = -641.7776 VDWAALS = 2808.9930 - EELEC = -21235.9818 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60061.9668 - Density = 0.9877 - DV/DL = -62.2332 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 292.93 PRESS = 0.0 - Etot = -15554.5333 EKtot = 3475.8035 EPtot = -19030.3367 - BOND = 19.6313 ANGLE = 23.8937 DIHED = 19.9231 - 1-4 NB = 17.9019 1-4 EEL = -639.6091 VDWAALS = 2874.1008 - EELEC = -21346.1783 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59853.8429 - Density = 0.9911 - DV/DL = -53.6182 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 292.93 PRESS = 0.0 - Etot = -15554.5333 EKtot = 3475.8035 EPtot = -19030.3367 - BOND = 19.6313 ANGLE = 23.8937 DIHED = 19.9231 - 1-4 NB = 17.9019 1-4 EEL = -639.6091 VDWAALS = 2874.1008 - EELEC = -21346.1783 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59853.8429 - Density = 0.9911 - DV/DL = -53.6182 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 294.77 PRESS = 0.0 - Etot = -15511.9318 EKtot = 3497.6528 EPtot = -19009.5846 - BOND = 24.3321 ANGLE = 18.0904 DIHED = 27.5274 - 1-4 NB = 15.6818 1-4 EEL = -642.8050 VDWAALS = 2893.2067 - EELEC = -21345.6181 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60015.3113 - Density = 0.9885 - DV/DL = -45.2673 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 294.77 PRESS = 0.0 - Etot = -15511.9318 EKtot = 3497.6528 EPtot = -19009.5846 - BOND = 24.3321 ANGLE = 18.0904 DIHED = 27.5274 - 1-4 NB = 15.6818 1-4 EEL = -642.8050 VDWAALS = 2893.2067 - EELEC = -21345.6181 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60015.3113 - Density = 0.9885 - DV/DL = -45.2673 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 300.08 PRESS = 0.0 - Etot = -15434.3737 EKtot = 3560.5771 EPtot = -18994.9508 - BOND = 17.8141 ANGLE = 23.4543 DIHED = 28.7945 - 1-4 NB = 16.6210 1-4 EEL = -638.6434 VDWAALS = 2805.2006 - EELEC = -21248.1919 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60778.0601 - Density = 0.9761 - DV/DL = -47.4675 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 300.08 PRESS = 0.0 - Etot = -15434.3737 EKtot = 3560.5771 EPtot = -18994.9508 - BOND = 17.8141 ANGLE = 23.4543 DIHED = 28.7945 - 1-4 NB = 16.6210 1-4 EEL = -638.6434 VDWAALS = 2805.2006 - EELEC = -21248.1919 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60778.0601 - Density = 0.9761 - DV/DL = -47.4675 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 301.48 PRESS = 0.0 - Etot = -15177.3100 EKtot = 3577.1890 EPtot = -18754.4990 - BOND = 13.6739 ANGLE = 29.7537 DIHED = 22.3639 - 1-4 NB = 13.3089 1-4 EEL = -637.0558 VDWAALS = 2704.0522 - EELEC = -20900.5958 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60958.8260 - Density = 0.9732 - DV/DL = -39.1411 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 301.48 PRESS = 0.0 - Etot = -15177.3100 EKtot = 3577.1890 EPtot = -18754.4990 - BOND = 13.6739 ANGLE = 29.7537 DIHED = 22.3639 - 1-4 NB = 13.3089 1-4 EEL = -637.0558 VDWAALS = 2704.0522 - EELEC = -20900.5958 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60958.8260 - Density = 0.9732 - DV/DL = -39.1411 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 297.65 PRESS = 0.0 - Etot = -15559.3724 EKtot = 3531.8020 EPtot = -19091.1744 - BOND = 22.1087 ANGLE = 38.1618 DIHED = 18.0524 - 1-4 NB = 16.6831 1-4 EEL = -647.5665 VDWAALS = 2784.1025 - EELEC = -21322.7165 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59853.5145 - Density = 0.9911 - DV/DL = -54.5029 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 297.65 PRESS = 0.0 - Etot = -15559.3724 EKtot = 3531.8020 EPtot = -19091.1744 - BOND = 22.1087 ANGLE = 38.1618 DIHED = 18.0524 - 1-4 NB = 16.6831 1-4 EEL = -647.5665 VDWAALS = 2784.1025 - EELEC = -21322.7165 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59853.5145 - Density = 0.9911 - DV/DL = -54.5029 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 294.80 PRESS = 0.0 - Etot = -15619.5005 EKtot = 3497.8992 EPtot = -19117.3997 - BOND = 17.6223 ANGLE = 25.7174 DIHED = 18.3102 - 1-4 NB = 15.4200 1-4 EEL = -635.7364 VDWAALS = 2875.5502 - EELEC = -21434.2834 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59488.4053 - Density = 0.9972 - DV/DL = -55.0536 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 294.80 PRESS = 0.0 - Etot = -15619.5005 EKtot = 3497.8992 EPtot = -19117.3997 - BOND = 17.6223 ANGLE = 25.7174 DIHED = 18.3102 - 1-4 NB = 15.4200 1-4 EEL = -635.7364 VDWAALS = 2875.5502 - EELEC = -21434.2834 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59488.4053 - Density = 0.9972 - DV/DL = -55.0536 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 294.80 PRESS = 0.0 - Etot = -15540.4854 EKtot = 3497.9724 EPtot = -19038.4578 - BOND = 23.6094 ANGLE = 23.0684 DIHED = 15.0983 - 1-4 NB = 13.9061 1-4 EEL = -635.0667 VDWAALS = 2765.0490 - EELEC = -21244.1222 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59407.5941 - Density = 0.9986 - DV/DL = -51.7793 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 294.80 PRESS = 0.0 - Etot = -15540.4854 EKtot = 3497.9724 EPtot = -19038.4578 - BOND = 23.6094 ANGLE = 23.0684 DIHED = 15.0983 - 1-4 NB = 13.9061 1-4 EEL = -635.0667 VDWAALS = 2765.0490 - EELEC = -21244.1222 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59407.5941 - Density = 0.9986 - DV/DL = -51.7793 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 296.27 PRESS = 0.0 - Etot = -15524.3680 EKtot = 3515.3760 EPtot = -19039.7440 - BOND = 26.2158 ANGLE = 24.7094 DIHED = 15.6671 - 1-4 NB = 15.3610 1-4 EEL = -650.5387 VDWAALS = 2803.6420 - EELEC = -21274.8005 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60013.6919 - Density = 0.9885 - DV/DL = -51.3805 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 296.27 PRESS = 0.0 - Etot = -15524.3680 EKtot = 3515.3760 EPtot = -19039.7440 - BOND = 26.2158 ANGLE = 24.7094 DIHED = 15.6671 - 1-4 NB = 15.3610 1-4 EEL = -650.5387 VDWAALS = 2803.6420 - EELEC = -21274.8005 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60013.6919 - Density = 0.9885 - DV/DL = -51.3805 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 299.58 PRESS = 0.0 - Etot = -15486.4195 EKtot = 3554.6294 EPtot = -19041.0489 - BOND = 21.2531 ANGLE = 25.8799 DIHED = 25.3493 - 1-4 NB = 15.4979 1-4 EEL = -644.5767 VDWAALS = 2756.2657 - EELEC = -21240.7181 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59163.8898 - Density = 1.0027 - DV/DL = -48.4104 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 299.58 PRESS = 0.0 - Etot = -15486.4195 EKtot = 3554.6294 EPtot = -19041.0489 - BOND = 21.2531 ANGLE = 25.8799 DIHED = 25.3493 - 1-4 NB = 15.4979 1-4 EEL = -644.5767 VDWAALS = 2756.2657 - EELEC = -21240.7181 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59163.8898 - Density = 1.0027 - DV/DL = -48.4104 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 302.64 PRESS = 0.0 - Etot = -15478.2733 EKtot = 3590.9355 EPtot = -19069.2088 - BOND = 20.2570 ANGLE = 23.1248 DIHED = 23.6441 - 1-4 NB = 16.5986 1-4 EEL = -640.6392 VDWAALS = 2788.1634 - EELEC = -21300.3575 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60154.1626 - Density = 0.9862 - DV/DL = -51.4769 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 302.64 PRESS = 0.0 - Etot = -15478.2733 EKtot = 3590.9355 EPtot = -19069.2088 - BOND = 20.2570 ANGLE = 23.1248 DIHED = 23.6441 - 1-4 NB = 16.5986 1-4 EEL = -640.6392 VDWAALS = 2788.1634 - EELEC = -21300.3575 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60154.1626 - Density = 0.9862 - DV/DL = -51.4769 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 301.94 PRESS = 0.0 - Etot = -15436.9553 EKtot = 3582.6309 EPtot = -19019.5861 - BOND = 27.0297 ANGLE = 27.6418 DIHED = 27.0265 - 1-4 NB = 13.1812 1-4 EEL = -640.3715 VDWAALS = 2693.6627 - EELEC = -21167.7566 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59660.5081 - Density = 0.9943 - DV/DL = -53.0739 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 301.94 PRESS = 0.0 - Etot = -15436.9553 EKtot = 3582.6309 EPtot = -19019.5861 - BOND = 27.0297 ANGLE = 27.6418 DIHED = 27.0265 - 1-4 NB = 13.1812 1-4 EEL = -640.3715 VDWAALS = 2693.6627 - EELEC = -21167.7566 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59660.5081 - Density = 0.9943 - DV/DL = -53.0739 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 299.02 PRESS = 0.0 - Etot = -15535.2013 EKtot = 3548.0688 EPtot = -19083.2702 - BOND = 26.1853 ANGLE = 29.9487 DIHED = 25.1685 - 1-4 NB = 14.2554 1-4 EEL = -638.1698 VDWAALS = 2673.3955 - EELEC = -21214.0538 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59108.0128 - Density = 1.0036 - DV/DL = -50.8379 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 299.02 PRESS = 0.0 - Etot = -15535.2013 EKtot = 3548.0688 EPtot = -19083.2702 - BOND = 26.1853 ANGLE = 29.9487 DIHED = 25.1685 - 1-4 NB = 14.2554 1-4 EEL = -638.1698 VDWAALS = 2673.3955 - EELEC = -21214.0538 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59108.0128 - Density = 1.0036 - DV/DL = -50.8379 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 302.37 PRESS = 0.0 - Etot = -15398.3950 EKtot = 3587.8306 EPtot = -18986.2256 - BOND = 15.5934 ANGLE = 22.7381 DIHED = 24.8463 - 1-4 NB = 14.7947 1-4 EEL = -642.4424 VDWAALS = 2704.0049 - EELEC = -21125.7607 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59714.6290 - Density = 0.9934 - DV/DL = -49.1321 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 302.37 PRESS = 0.0 - Etot = -15398.3950 EKtot = 3587.8306 EPtot = -18986.2256 - BOND = 15.5934 ANGLE = 22.7381 DIHED = 24.8463 - 1-4 NB = 14.7947 1-4 EEL = -642.4424 VDWAALS = 2704.0049 - EELEC = -21125.7607 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59714.6290 - Density = 0.9934 - DV/DL = -49.1321 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 293.17 PRESS = 0.0 - Etot = -15631.8148 EKtot = 3478.5847 EPtot = -19110.3995 - BOND = 24.0500 ANGLE = 27.8852 DIHED = 16.7444 - 1-4 NB = 15.6090 1-4 EEL = -641.8817 VDWAALS = 2834.9022 - EELEC = -21387.7087 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59464.9025 - Density = 0.9976 - DV/DL = -43.5221 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 293.17 PRESS = 0.0 - Etot = -15631.8148 EKtot = 3478.5847 EPtot = -19110.3995 - BOND = 24.0500 ANGLE = 27.8852 DIHED = 16.7444 - 1-4 NB = 15.6090 1-4 EEL = -641.8817 VDWAALS = 2834.9022 - EELEC = -21387.7087 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59464.9025 - Density = 0.9976 - DV/DL = -43.5221 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 300.92 PRESS = 0.0 - Etot = -15441.2299 EKtot = 3570.5435 EPtot = -19011.7733 - BOND = 19.3201 ANGLE = 21.2908 DIHED = 17.6320 - 1-4 NB = 18.1205 1-4 EEL = -639.3863 VDWAALS = 2863.2078 - EELEC = -21311.9583 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59784.5172 - Density = 0.9923 - DV/DL = -51.8205 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 300.92 PRESS = 0.0 - Etot = -15441.2299 EKtot = 3570.5435 EPtot = -19011.7733 - BOND = 19.3201 ANGLE = 21.2908 DIHED = 17.6320 - 1-4 NB = 18.1205 1-4 EEL = -639.3863 VDWAALS = 2863.2078 - EELEC = -21311.9583 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59784.5172 - Density = 0.9923 - DV/DL = -51.8205 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 294.62 PRESS = 0.0 - Etot = -15616.2688 EKtot = 3495.7817 EPtot = -19112.0505 - BOND = 26.0116 ANGLE = 22.5590 DIHED = 20.8108 - 1-4 NB = 12.6384 1-4 EEL = -635.2681 VDWAALS = 2858.0902 - EELEC = -21416.8925 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.7375 - Density = 0.9888 - DV/DL = -44.3705 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 294.62 PRESS = 0.0 - Etot = -15616.2688 EKtot = 3495.7817 EPtot = -19112.0505 - BOND = 26.0116 ANGLE = 22.5590 DIHED = 20.8108 - 1-4 NB = 12.6384 1-4 EEL = -635.2681 VDWAALS = 2858.0902 - EELEC = -21416.8925 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.7375 - Density = 0.9888 - DV/DL = -44.3705 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 299.98 PRESS = 0.0 - Etot = -15471.7848 EKtot = 3559.3833 EPtot = -19031.1681 - BOND = 19.6225 ANGLE = 18.1305 DIHED = 21.6946 - 1-4 NB = 14.2162 1-4 EEL = -634.9163 VDWAALS = 2718.2478 - EELEC = -21188.1633 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60380.1409 - Density = 0.9825 - DV/DL = -49.6428 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 299.98 PRESS = 0.0 - Etot = -15471.7848 EKtot = 3559.3833 EPtot = -19031.1681 - BOND = 19.6225 ANGLE = 18.1305 DIHED = 21.6946 - 1-4 NB = 14.2162 1-4 EEL = -634.9163 VDWAALS = 2718.2478 - EELEC = -21188.1633 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60380.1409 - Density = 0.9825 - DV/DL = -49.6428 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 302.54 PRESS = 0.0 - Etot = -15550.8579 EKtot = 3589.8279 EPtot = -19140.6858 - BOND = 19.7148 ANGLE = 16.8878 DIHED = 21.3492 - 1-4 NB = 16.1331 1-4 EEL = -640.6727 VDWAALS = 2839.7668 - EELEC = -21413.8648 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59880.3634 - Density = 0.9907 - DV/DL = -38.9955 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 302.54 PRESS = 0.0 - Etot = -15550.8579 EKtot = 3589.8279 EPtot = -19140.6858 - BOND = 19.7148 ANGLE = 16.8878 DIHED = 21.3492 - 1-4 NB = 16.1331 1-4 EEL = -640.6727 VDWAALS = 2839.7668 - EELEC = -21413.8648 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59880.3634 - Density = 0.9907 - DV/DL = -38.9955 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 298.06 PRESS = 0.0 - Etot = -15456.2529 EKtot = 3536.6575 EPtot = -18992.9104 - BOND = 17.2796 ANGLE = 24.5756 DIHED = 22.4808 - 1-4 NB = 18.1114 1-4 EEL = -644.8773 VDWAALS = 2728.9902 - EELEC = -21159.4707 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59984.4774 - Density = 0.9890 - DV/DL = -50.1019 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 298.06 PRESS = 0.0 - Etot = -15456.2529 EKtot = 3536.6575 EPtot = -18992.9104 - BOND = 17.2796 ANGLE = 24.5756 DIHED = 22.4808 - 1-4 NB = 18.1114 1-4 EEL = -644.8773 VDWAALS = 2728.9902 - EELEC = -21159.4707 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59984.4774 - Density = 0.9890 - DV/DL = -50.1019 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 297.11 PRESS = 0.0 - Etot = -15381.0239 EKtot = 3525.4177 EPtot = -18906.4416 - BOND = 24.9464 ANGLE = 17.0715 DIHED = 18.7179 - 1-4 NB = 16.1432 1-4 EEL = -638.9103 VDWAALS = 2788.4381 - EELEC = -21132.8485 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59899.1831 - Density = 0.9904 - DV/DL = -51.1720 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 297.11 PRESS = 0.0 - Etot = -15381.0239 EKtot = 3525.4177 EPtot = -18906.4416 - BOND = 24.9464 ANGLE = 17.0715 DIHED = 18.7179 - 1-4 NB = 16.1432 1-4 EEL = -638.9103 VDWAALS = 2788.4381 - EELEC = -21132.8485 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59899.1831 - Density = 0.9904 - DV/DL = -51.1720 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 293.61 PRESS = 0.0 - Etot = -15414.6293 EKtot = 3483.8242 EPtot = -18898.4536 - BOND = 21.0553 ANGLE = 22.2025 DIHED = 28.1672 - 1-4 NB = 16.1094 1-4 EEL = -646.6467 VDWAALS = 2882.3452 - EELEC = -21221.6866 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59802.3731 - Density = 0.9920 - DV/DL = -48.4064 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 293.61 PRESS = 0.0 - Etot = -15414.6293 EKtot = 3483.8242 EPtot = -18898.4536 - BOND = 21.0553 ANGLE = 22.2025 DIHED = 28.1672 - 1-4 NB = 16.1094 1-4 EEL = -646.6467 VDWAALS = 2882.3452 - EELEC = -21221.6866 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59802.3731 - Density = 0.9920 - DV/DL = -48.4064 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 298.66 PRESS = 0.0 - Etot = -15426.4401 EKtot = 3543.7427 EPtot = -18970.1827 - BOND = 20.2853 ANGLE = 26.0523 DIHED = 24.1083 - 1-4 NB = 14.4793 1-4 EEL = -632.7750 VDWAALS = 2679.1446 - EELEC = -21101.4775 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60243.8803 - Density = 0.9847 - DV/DL = -46.3492 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 298.66 PRESS = 0.0 - Etot = -15426.4405 EKtot = 3543.7422 EPtot = -18970.1827 - BOND = 20.2853 ANGLE = 26.0523 DIHED = 24.1083 - 1-4 NB = 14.4793 1-4 EEL = -632.7750 VDWAALS = 2679.1446 - EELEC = -21101.4775 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60243.8803 - Density = 0.9847 - DV/DL = -46.3492 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 305.64 PRESS = 0.0 - Etot = -15383.7549 EKtot = 3626.5596 EPtot = -19010.3145 - BOND = 19.7689 ANGLE = 25.4142 DIHED = 22.7359 - 1-4 NB = 15.5533 1-4 EEL = -641.0750 VDWAALS = 2724.8926 - EELEC = -21177.6043 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60480.8029 - Density = 0.9809 - DV/DL = -46.9554 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 305.64 PRESS = 0.0 - Etot = -15383.7549 EKtot = 3626.5596 EPtot = -19010.3145 - BOND = 19.7689 ANGLE = 25.4142 DIHED = 22.7359 - 1-4 NB = 15.5533 1-4 EEL = -641.0750 VDWAALS = 2724.8926 - EELEC = -21177.6043 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60480.8029 - Density = 0.9809 - DV/DL = -46.9554 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 305.17 PRESS = 0.0 - Etot = -15297.1622 EKtot = 3620.9954 EPtot = -18918.1575 - BOND = 29.5141 ANGLE = 23.3462 DIHED = 26.3281 - 1-4 NB = 14.7278 1-4 EEL = -633.0027 VDWAALS = 2773.3173 - EELEC = -21152.3883 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60407.2386 - Density = 0.9821 - DV/DL = -50.3019 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 305.17 PRESS = 0.0 - Etot = -15297.1622 EKtot = 3620.9954 EPtot = -18918.1575 - BOND = 29.5141 ANGLE = 23.3462 DIHED = 26.3281 - 1-4 NB = 14.7278 1-4 EEL = -633.0027 VDWAALS = 2773.3173 - EELEC = -21152.3883 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60407.2386 - Density = 0.9821 - DV/DL = -50.3019 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 302.20 PRESS = 0.0 - Etot = -15343.5119 EKtot = 3585.7729 EPtot = -18929.2849 - BOND = 23.3784 ANGLE = 16.1461 DIHED = 26.0164 - 1-4 NB = 17.0198 1-4 EEL = -641.7891 VDWAALS = 2727.2660 - EELEC = -21097.3225 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60297.5471 - Density = 0.9838 - DV/DL = -47.9501 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 302.20 PRESS = 0.0 - Etot = -15343.5119 EKtot = 3585.7729 EPtot = -18929.2849 - BOND = 23.3784 ANGLE = 16.1461 DIHED = 26.0164 - 1-4 NB = 17.0198 1-4 EEL = -641.7891 VDWAALS = 2727.2660 - EELEC = -21097.3225 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60297.5471 - Density = 0.9838 - DV/DL = -47.9501 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 295.87 PRESS = 0.0 - Etot = -15432.3671 EKtot = 3510.6426 EPtot = -18943.0097 - BOND = 15.2543 ANGLE = 25.0753 DIHED = 18.3762 - 1-4 NB = 16.6615 1-4 EEL = -635.3662 VDWAALS = 2846.2089 - EELEC = -21229.2197 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60260.5810 - Density = 0.9844 - DV/DL = -50.7814 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 295.87 PRESS = 0.0 - Etot = -15432.3671 EKtot = 3510.6426 EPtot = -18943.0097 - BOND = 15.2543 ANGLE = 25.0753 DIHED = 18.3762 - 1-4 NB = 16.6615 1-4 EEL = -635.3662 VDWAALS = 2846.2089 - EELEC = -21229.2197 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60260.5810 - Density = 0.9844 - DV/DL = -50.7814 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 296.28 PRESS = 0.0 - Etot = -15516.6918 EKtot = 3515.5244 EPtot = -19032.2162 - BOND = 21.9825 ANGLE = 19.5158 DIHED = 27.6358 - 1-4 NB = 15.9999 1-4 EEL = -635.6376 VDWAALS = 2740.5534 - EELEC = -21222.2660 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60689.8386 - Density = 0.9775 - DV/DL = -48.7811 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 296.28 PRESS = 0.0 - Etot = -15516.6918 EKtot = 3515.5244 EPtot = -19032.2162 - BOND = 21.9825 ANGLE = 19.5158 DIHED = 27.6358 - 1-4 NB = 15.9999 1-4 EEL = -635.6376 VDWAALS = 2740.5534 - EELEC = -21222.2660 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60689.8386 - Density = 0.9775 - DV/DL = -48.7811 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 297.66 PRESS = 0.0 - Etot = -15516.6760 EKtot = 3531.9194 EPtot = -19048.5954 - BOND = 30.5723 ANGLE = 31.6705 DIHED = 17.9189 - 1-4 NB = 16.1291 1-4 EEL = -651.8300 VDWAALS = 2690.1509 - EELEC = -21183.2072 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60379.2352 - Density = 0.9825 - DV/DL = -47.8162 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 297.66 PRESS = 0.0 - Etot = -15516.6760 EKtot = 3531.9194 EPtot = -19048.5954 - BOND = 30.5723 ANGLE = 31.6705 DIHED = 17.9189 - 1-4 NB = 16.1291 1-4 EEL = -651.8300 VDWAALS = 2690.1509 - EELEC = -21183.2072 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60379.2352 - Density = 0.9825 - DV/DL = -47.8162 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 293.24 PRESS = 0.0 - Etot = -15500.0681 EKtot = 3479.4160 EPtot = -18979.4841 - BOND = 24.2741 ANGLE = 21.5339 DIHED = 20.4963 - 1-4 NB = 15.8496 1-4 EEL = -640.0121 VDWAALS = 2762.1751 - EELEC = -21183.8009 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60299.3280 - Density = 0.9838 - DV/DL = -46.9866 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 293.24 PRESS = 0.0 - Etot = -15500.0681 EKtot = 3479.4160 EPtot = -18979.4841 - BOND = 24.2741 ANGLE = 21.5339 DIHED = 20.4963 - 1-4 NB = 15.8496 1-4 EEL = -640.0121 VDWAALS = 2762.1751 - EELEC = -21183.8009 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60299.3280 - Density = 0.9838 - DV/DL = -46.9866 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 298.41 PRESS = 0.0 - Etot = -15501.4918 EKtot = 3540.7778 EPtot = -19042.2696 - BOND = 18.0950 ANGLE = 23.5843 DIHED = 22.6651 - 1-4 NB = 13.9511 1-4 EEL = -636.8426 VDWAALS = 2733.4426 - EELEC = -21217.1652 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60776.0396 - Density = 0.9761 - DV/DL = -49.4691 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 298.41 PRESS = 0.0 - Etot = -15501.4918 EKtot = 3540.7778 EPtot = -19042.2696 - BOND = 18.0950 ANGLE = 23.5843 DIHED = 22.6651 - 1-4 NB = 13.9511 1-4 EEL = -636.8426 VDWAALS = 2733.4426 - EELEC = -21217.1652 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60776.0396 - Density = 0.9761 - DV/DL = -49.4691 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 297.56 PRESS = 0.0 - Etot = -15387.6344 EKtot = 3530.7617 EPtot = -18918.3962 - BOND = 29.5552 ANGLE = 24.7212 DIHED = 30.8510 - 1-4 NB = 14.5607 1-4 EEL = -640.0589 VDWAALS = 2728.3936 - EELEC = -21106.4190 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60614.0582 - Density = 0.9787 - DV/DL = -51.1389 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 297.56 PRESS = 0.0 - Etot = -15387.6344 EKtot = 3530.7617 EPtot = -18918.3962 - BOND = 29.5552 ANGLE = 24.7212 DIHED = 30.8510 - 1-4 NB = 14.5607 1-4 EEL = -640.0589 VDWAALS = 2728.3936 - EELEC = -21106.4190 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60614.0582 - Density = 0.9787 - DV/DL = -51.1389 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 296.35 PRESS = 0.0 - Etot = -15415.7259 EKtot = 3516.3201 EPtot = -18932.0460 - BOND = 21.5214 ANGLE = 23.1677 DIHED = 21.5223 - 1-4 NB = 15.1388 1-4 EEL = -643.3858 VDWAALS = 2753.9338 - EELEC = -21123.9442 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60789.3932 - Density = 0.9759 - DV/DL = -46.3654 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 296.35 PRESS = 0.0 - Etot = -15415.7259 EKtot = 3516.3201 EPtot = -18932.0460 - BOND = 21.5214 ANGLE = 23.1677 DIHED = 21.5223 - 1-4 NB = 15.1388 1-4 EEL = -643.3858 VDWAALS = 2753.9338 - EELEC = -21123.9442 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60789.3932 - Density = 0.9759 - DV/DL = -46.3654 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 296.21 PRESS = 0.0 - Etot = -15516.9992 EKtot = 3514.6465 EPtot = -19031.6457 - BOND = 25.8524 ANGLE = 26.5979 DIHED = 28.7323 - 1-4 NB = 17.3917 1-4 EEL = -648.7162 VDWAALS = 2752.6579 - EELEC = -21234.1617 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60751.0932 - Density = 0.9765 - DV/DL = -48.5408 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 296.21 PRESS = 0.0 - Etot = -15516.9992 EKtot = 3514.6465 EPtot = -19031.6457 - BOND = 25.8524 ANGLE = 26.5979 DIHED = 28.7323 - 1-4 NB = 17.3917 1-4 EEL = -648.7162 VDWAALS = 2752.6579 - EELEC = -21234.1617 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60751.0932 - Density = 0.9765 - DV/DL = -48.5408 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 292.29 PRESS = 0.0 - Etot = -15562.4661 EKtot = 3468.1680 EPtot = -19030.6341 - BOND = 22.2487 ANGLE = 32.3899 DIHED = 22.4747 - 1-4 NB = 17.1819 1-4 EEL = -639.6508 VDWAALS = 2813.6017 - EELEC = -21298.8801 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60794.0784 - Density = 0.9758 - DV/DL = -43.9590 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 292.29 PRESS = 0.0 - Etot = -15562.4661 EKtot = 3468.1680 EPtot = -19030.6341 - BOND = 22.2487 ANGLE = 32.3899 DIHED = 22.4747 - 1-4 NB = 17.1819 1-4 EEL = -639.6508 VDWAALS = 2813.6017 - EELEC = -21298.8801 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60794.0784 - Density = 0.9758 - DV/DL = -43.9590 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 298.14 PRESS = 0.0 - Etot = -15528.8489 EKtot = 3537.6025 EPtot = -19066.4515 - BOND = 23.2346 ANGLE = 25.1137 DIHED = 21.8480 - 1-4 NB = 15.1107 1-4 EEL = -635.2631 VDWAALS = 2839.5919 - EELEC = -21356.0872 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60756.8786 - Density = 0.9764 - DV/DL = -44.8567 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 298.14 PRESS = 0.0 - Etot = -15528.8489 EKtot = 3537.6025 EPtot = -19066.4515 - BOND = 23.2346 ANGLE = 25.1137 DIHED = 21.8480 - 1-4 NB = 15.1107 1-4 EEL = -635.2631 VDWAALS = 2839.5919 - EELEC = -21356.0872 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60756.8786 - Density = 0.9764 - DV/DL = -44.8567 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 300.91 PRESS = 0.0 - Etot = -15520.1402 EKtot = 3570.4578 EPtot = -19090.5980 - BOND = 15.4032 ANGLE = 27.2735 DIHED = 21.7246 - 1-4 NB = 14.0404 1-4 EEL = -639.8533 VDWAALS = 2845.0192 - EELEC = -21374.2056 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60353.6354 - Density = 0.9829 - DV/DL = -49.2114 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 300.91 PRESS = 0.0 - Etot = -15520.1402 EKtot = 3570.4578 EPtot = -19090.5980 - BOND = 15.4032 ANGLE = 27.2735 DIHED = 21.7246 - 1-4 NB = 14.0404 1-4 EEL = -639.8533 VDWAALS = 2845.0192 - EELEC = -21374.2056 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60353.6354 - Density = 0.9829 - DV/DL = -49.2114 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 297.10 PRESS = 0.0 - Etot = -15491.7210 EKtot = 3525.2714 EPtot = -19016.9924 - BOND = 21.4437 ANGLE = 23.9937 DIHED = 22.2133 - 1-4 NB = 15.3914 1-4 EEL = -639.5765 VDWAALS = 2777.4788 - EELEC = -21237.9369 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60158.1984 - Density = 0.9862 - DV/DL = -49.3695 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.99 PRESS = 0.0 - Etot = 88.0081 EKtot = 47.3714 EPtot = 72.3904 - BOND = 4.2228 ANGLE = 3.9093 DIHED = 3.9227 - 1-4 NB = 1.4461 1-4 EEL = 4.2637 VDWAALS = 68.0412 - EELEC = 112.7237 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 439.3086 - Density = 0.0072 - DV/DL = 3.5160 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 297.10 PRESS = 0.0 - Etot = -15491.7210 EKtot = 3525.2714 EPtot = -19016.9924 - BOND = 21.4437 ANGLE = 23.9937 DIHED = 22.2133 - 1-4 NB = 15.3914 1-4 EEL = -639.5765 VDWAALS = 2777.4788 - EELEC = -21237.9369 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60158.1984 - Density = 0.9862 - DV/DL = -49.3695 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.99 PRESS = 0.0 - Etot = 88.0081 EKtot = 47.3714 EPtot = 72.3904 - BOND = 4.2228 ANGLE = 3.9093 DIHED = 3.9227 - 1-4 NB = 1.4461 1-4 EEL = 4.2637 VDWAALS = 68.0412 - EELEC = 112.7237 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 439.3086 - Density = 0.0072 - DV/DL = 3.5160 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.99 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -48.8751 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -48.8751 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 292.68 PRESS = 0.0 - Etot = -15563.6123 EKtot = 3472.7893 EPtot = -19036.4016 - BOND = 20.1678 ANGLE = 21.2848 DIHED = 24.0858 - 1-4 NB = 15.3937 1-4 EEL = -640.4820 VDWAALS = 2768.4439 - EELEC = -21245.2956 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60323.0297 - Density = 0.9834 - DV/DL = -50.8669 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 292.68 PRESS = 0.0 - Etot = -15563.6125 EKtot = 3472.7891 EPtot = -19036.4016 - BOND = 20.1678 ANGLE = 21.2848 DIHED = 24.0858 - 1-4 NB = 15.3937 1-4 EEL = -640.4820 VDWAALS = 2768.4439 - EELEC = -21245.2956 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60323.0297 - Density = 0.9834 - DV/DL = -50.8669 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 300.04 PRESS = 0.0 - Etot = -15374.7488 EKtot = 3560.1365 EPtot = -18934.8853 - BOND = 29.8300 ANGLE = 20.1990 DIHED = 20.1621 - 1-4 NB = 14.1208 1-4 EEL = -639.5731 VDWAALS = 2652.4024 - EELEC = -21032.0267 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60301.7837 - Density = 0.9838 - DV/DL = -49.9196 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 300.04 PRESS = 0.0 - Etot = -15374.7488 EKtot = 3560.1365 EPtot = -18934.8853 - BOND = 29.8300 ANGLE = 20.1990 DIHED = 20.1621 - 1-4 NB = 14.1208 1-4 EEL = -639.5731 VDWAALS = 2652.4024 - EELEC = -21032.0267 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60301.7837 - Density = 0.9838 - DV/DL = -49.9196 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 299.93 PRESS = 0.0 - Etot = -15589.9802 EKtot = 3558.8049 EPtot = -19148.7851 - BOND = 22.4573 ANGLE = 20.3794 DIHED = 19.6640 - 1-4 NB = 15.4903 1-4 EEL = -636.4638 VDWAALS = 2842.9410 - EELEC = -21433.2534 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60681.4457 - Density = 0.9776 - DV/DL = -45.9181 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 299.93 PRESS = 0.0 - Etot = -15589.9802 EKtot = 3558.8049 EPtot = -19148.7851 - BOND = 22.4573 ANGLE = 20.3794 DIHED = 19.6640 - 1-4 NB = 15.4903 1-4 EEL = -636.4638 VDWAALS = 2842.9410 - EELEC = -21433.2534 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60681.4457 - Density = 0.9776 - DV/DL = -45.9181 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 296.13 PRESS = 0.0 - Etot = -15545.3442 EKtot = 3513.7935 EPtot = -19059.1377 - BOND = 21.3779 ANGLE = 23.5305 DIHED = 20.3641 - 1-4 NB = 17.8292 1-4 EEL = -639.6290 VDWAALS = 2890.2730 - EELEC = -21392.8835 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60714.7325 - Density = 0.9771 - DV/DL = -50.1274 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 296.13 PRESS = 0.0 - Etot = -15545.3442 EKtot = 3513.7935 EPtot = -19059.1377 - BOND = 21.3779 ANGLE = 23.5305 DIHED = 20.3641 - 1-4 NB = 17.8292 1-4 EEL = -639.6290 VDWAALS = 2890.2730 - EELEC = -21392.8835 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60714.7325 - Density = 0.9771 - DV/DL = -50.1274 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 296.08 PRESS = 0.0 - Etot = -15546.2207 EKtot = 3513.2000 EPtot = -19059.4207 - BOND = 20.8554 ANGLE = 21.2001 DIHED = 22.1096 - 1-4 NB = 16.5250 1-4 EEL = -640.1659 VDWAALS = 2799.4008 - EELEC = -21299.3457 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59977.3568 - Density = 0.9891 - DV/DL = -48.8366 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 296.08 PRESS = 0.0 - Etot = -15546.2207 EKtot = 3513.2000 EPtot = -19059.4207 - BOND = 20.8554 ANGLE = 21.2001 DIHED = 22.1096 - 1-4 NB = 16.5250 1-4 EEL = -640.1659 VDWAALS = 2799.4008 - EELEC = -21299.3457 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59977.3568 - Density = 0.9891 - DV/DL = -48.8366 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 291.78 PRESS = 0.0 - Etot = -15588.5972 EKtot = 3462.1758 EPtot = -19050.7730 - BOND = 25.2183 ANGLE = 16.5707 DIHED = 23.2327 - 1-4 NB = 13.9621 1-4 EEL = -639.5592 VDWAALS = 2877.0294 - EELEC = -21367.2269 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60236.7053 - Density = 0.9848 - DV/DL = -44.5032 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 291.78 PRESS = 0.0 - Etot = -15588.5972 EKtot = 3462.1758 EPtot = -19050.7730 - BOND = 25.2183 ANGLE = 16.5707 DIHED = 23.2327 - 1-4 NB = 13.9621 1-4 EEL = -639.5592 VDWAALS = 2877.0294 - EELEC = -21367.2269 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60236.7053 - Density = 0.9848 - DV/DL = -44.5032 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 294.70 PRESS = 0.0 - Etot = -15525.7249 EKtot = 3496.7537 EPtot = -19022.4786 - BOND = 19.5573 ANGLE = 26.6026 DIHED = 18.7790 - 1-4 NB = 14.5812 1-4 EEL = -636.4405 VDWAALS = 2733.8688 - EELEC = -21199.4270 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60095.0076 - Density = 0.9872 - DV/DL = -46.5661 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 294.70 PRESS = 0.0 - Etot = -15525.7249 EKtot = 3496.7537 EPtot = -19022.4786 - BOND = 19.5573 ANGLE = 26.6026 DIHED = 18.7790 - 1-4 NB = 14.5812 1-4 EEL = -636.4405 VDWAALS = 2733.8688 - EELEC = -21199.4270 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60095.0076 - Density = 0.9872 - DV/DL = -46.5661 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 303.41 PRESS = 0.0 - Etot = -15367.1680 EKtot = 3600.1382 EPtot = -18967.3062 - BOND = 12.3654 ANGLE = 30.4357 DIHED = 22.1874 - 1-4 NB = 15.6963 1-4 EEL = -639.8495 VDWAALS = 2725.4760 - EELEC = -21133.6174 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60610.2114 - Density = 0.9788 - DV/DL = -52.7866 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 303.41 PRESS = 0.0 - Etot = -15367.1680 EKtot = 3600.1382 EPtot = -18967.3062 - BOND = 12.3654 ANGLE = 30.4357 DIHED = 22.1874 - 1-4 NB = 15.6963 1-4 EEL = -639.8495 VDWAALS = 2725.4760 - EELEC = -21133.6174 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60610.2114 - Density = 0.9788 - DV/DL = -52.7866 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 304.49 PRESS = 0.0 - Etot = -15289.6089 EKtot = 3612.8945 EPtot = -18902.5034 - BOND = 28.7463 ANGLE = 27.7071 DIHED = 21.1934 - 1-4 NB = 14.7089 1-4 EEL = -635.7306 VDWAALS = 2849.9183 - EELEC = -21209.0468 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60574.1028 - Density = 0.9794 - DV/DL = -42.2857 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 304.49 PRESS = 0.0 - Etot = -15289.6089 EKtot = 3612.8945 EPtot = -18902.5034 - BOND = 28.7463 ANGLE = 27.7071 DIHED = 21.1934 - 1-4 NB = 14.7089 1-4 EEL = -635.7306 VDWAALS = 2849.9183 - EELEC = -21209.0468 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60574.1028 - Density = 0.9794 - DV/DL = -42.2857 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 294.95 PRESS = 0.0 - Etot = -15440.8485 EKtot = 3499.7766 EPtot = -18940.6251 - BOND = 23.7377 ANGLE = 16.5463 DIHED = 21.1848 - 1-4 NB = 15.7101 1-4 EEL = -638.4954 VDWAALS = 2671.1316 - EELEC = -21050.4402 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60467.3707 - Density = 0.9811 - DV/DL = -47.4865 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 294.95 PRESS = 0.0 - Etot = -15440.8485 EKtot = 3499.7766 EPtot = -18940.6251 - BOND = 23.7377 ANGLE = 16.5463 DIHED = 21.1848 - 1-4 NB = 15.7101 1-4 EEL = -638.4954 VDWAALS = 2671.1316 - EELEC = -21050.4402 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60467.3707 - Density = 0.9811 - DV/DL = -47.4865 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 293.55 PRESS = 0.0 - Etot = -15587.5153 EKtot = 3483.1284 EPtot = -19070.6438 - BOND = 26.2159 ANGLE = 21.9680 DIHED = 23.7109 - 1-4 NB = 17.0136 1-4 EEL = -648.3759 VDWAALS = 2757.0657 - EELEC = -21268.2419 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60220.2320 - Density = 0.9851 - DV/DL = -48.5785 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 293.55 PRESS = 0.0 - Etot = -15587.5153 EKtot = 3483.1284 EPtot = -19070.6438 - BOND = 26.2159 ANGLE = 21.9680 DIHED = 23.7109 - 1-4 NB = 17.0136 1-4 EEL = -648.3759 VDWAALS = 2757.0657 - EELEC = -21268.2419 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60220.2320 - Density = 0.9851 - DV/DL = -48.5785 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 300.48 PRESS = 0.0 - Etot = -15262.8353 EKtot = 3565.3567 EPtot = -18828.1920 - BOND = 25.5582 ANGLE = 18.0771 DIHED = 22.5307 - 1-4 NB = 11.9816 1-4 EEL = -636.0898 VDWAALS = 2750.9094 - EELEC = -21021.1592 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60731.7145 - Density = 0.9768 - DV/DL = -38.1795 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 300.48 PRESS = 0.0 - Etot = -15262.8353 EKtot = 3565.3567 EPtot = -18828.1920 - BOND = 25.5582 ANGLE = 18.0771 DIHED = 22.5307 - 1-4 NB = 11.9816 1-4 EEL = -636.0898 VDWAALS = 2750.9094 - EELEC = -21021.1592 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60731.7145 - Density = 0.9768 - DV/DL = -38.1795 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 296.98 PRESS = 0.0 - Etot = -15463.3437 EKtot = 3523.8542 EPtot = -18987.1979 - BOND = 13.8582 ANGLE = 23.0299 DIHED = 28.1257 - 1-4 NB = 16.3369 1-4 EEL = -639.6693 VDWAALS = 2780.4723 - EELEC = -21209.3515 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60236.5311 - Density = 0.9848 - DV/DL = -45.9096 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 296.98 PRESS = 0.0 - Etot = -15463.3437 EKtot = 3523.8542 EPtot = -18987.1979 - BOND = 13.8582 ANGLE = 23.0299 DIHED = 28.1257 - 1-4 NB = 16.3369 1-4 EEL = -639.6693 VDWAALS = 2780.4723 - EELEC = -21209.3515 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60236.5311 - Density = 0.9848 - DV/DL = -45.9096 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 298.49 PRESS = 0.0 - Etot = -15469.8383 EKtot = 3541.7612 EPtot = -19011.5995 - BOND = 21.1407 ANGLE = 25.0148 DIHED = 26.8654 - 1-4 NB = 15.6837 1-4 EEL = -643.1436 VDWAALS = 2773.4821 - EELEC = -21230.6426 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59799.8189 - Density = 0.9920 - DV/DL = -51.6489 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 298.49 PRESS = 0.0 - Etot = -15469.8383 EKtot = 3541.7612 EPtot = -19011.5995 - BOND = 21.1407 ANGLE = 25.0148 DIHED = 26.8654 - 1-4 NB = 15.6837 1-4 EEL = -643.1436 VDWAALS = 2773.4821 - EELEC = -21230.6426 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59799.8189 - Density = 0.9920 - DV/DL = -51.6489 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 295.02 PRESS = 0.0 - Etot = -15483.7926 EKtot = 3500.5967 EPtot = -18984.3893 - BOND = 23.8056 ANGLE = 28.8722 DIHED = 22.0815 - 1-4 NB = 15.4414 1-4 EEL = -647.1390 VDWAALS = 2733.0549 - EELEC = -21160.5058 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60069.0590 - Density = 0.9876 - DV/DL = -42.9050 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 295.02 PRESS = 0.0 - Etot = -15483.7926 EKtot = 3500.5967 EPtot = -18984.3893 - BOND = 23.8056 ANGLE = 28.8722 DIHED = 22.0815 - 1-4 NB = 15.4414 1-4 EEL = -647.1390 VDWAALS = 2733.0549 - EELEC = -21160.5058 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60069.0590 - Density = 0.9876 - DV/DL = -42.9050 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 293.49 PRESS = 0.0 - Etot = -15509.3490 EKtot = 3482.4597 EPtot = -18991.8087 - BOND = 22.7217 ANGLE = 22.4601 DIHED = 24.2343 - 1-4 NB = 15.5088 1-4 EEL = -642.0717 VDWAALS = 2821.2560 - EELEC = -21255.9180 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59806.2955 - Density = 0.9919 - DV/DL = -52.2574 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 293.49 PRESS = 0.0 - Etot = -15509.3492 EKtot = 3482.4595 EPtot = -18991.8087 - BOND = 22.7217 ANGLE = 22.4601 DIHED = 24.2343 - 1-4 NB = 15.5088 1-4 EEL = -642.0717 VDWAALS = 2821.2560 - EELEC = -21255.9180 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59806.2955 - Density = 0.9919 - DV/DL = -52.2574 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 293.09 PRESS = 0.0 - Etot = -15726.5691 EKtot = 3477.6865 EPtot = -19204.2556 - BOND = 17.6408 ANGLE = 17.3674 DIHED = 21.2135 - 1-4 NB = 15.5513 1-4 EEL = -632.6690 VDWAALS = 2821.8756 - EELEC = -21465.2352 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59380.0015 - Density = 0.9990 - DV/DL = -45.7378 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 293.09 PRESS = 0.0 - Etot = -15726.5691 EKtot = 3477.6865 EPtot = -19204.2556 - BOND = 17.6408 ANGLE = 17.3674 DIHED = 21.2135 - 1-4 NB = 15.5513 1-4 EEL = -632.6690 VDWAALS = 2821.8756 - EELEC = -21465.2352 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59380.0015 - Density = 0.9990 - DV/DL = -45.7378 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 308.07 PRESS = 0.0 - Etot = -15401.0680 EKtot = 3655.4077 EPtot = -19056.4757 - BOND = 20.3537 ANGLE = 24.9404 DIHED = 20.4598 - 1-4 NB = 14.8956 1-4 EEL = -637.5684 VDWAALS = 2735.0076 - EELEC = -21234.5645 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59407.7036 - Density = 0.9986 - DV/DL = -52.9417 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 308.07 PRESS = 0.0 - Etot = -15401.0680 EKtot = 3655.4077 EPtot = -19056.4757 - BOND = 20.3537 ANGLE = 24.9404 DIHED = 20.4598 - 1-4 NB = 14.8956 1-4 EEL = -637.5684 VDWAALS = 2735.0076 - EELEC = -21234.5645 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59407.7036 - Density = 0.9986 - DV/DL = -52.9417 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 300.45 PRESS = 0.0 - Etot = -15546.7570 EKtot = 3564.9736 EPtot = -19111.7306 - BOND = 23.1896 ANGLE = 22.2642 DIHED = 23.8553 - 1-4 NB = 17.2559 1-4 EEL = -641.6244 VDWAALS = 2834.8477 - EELEC = -21391.5189 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59478.7266 - Density = 0.9974 - DV/DL = -51.8563 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 300.45 PRESS = 0.0 - Etot = -15546.7570 EKtot = 3564.9736 EPtot = -19111.7306 - BOND = 23.1896 ANGLE = 22.2642 DIHED = 23.8553 - 1-4 NB = 17.2559 1-4 EEL = -641.6244 VDWAALS = 2834.8477 - EELEC = -21391.5189 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59478.7266 - Density = 0.9974 - DV/DL = -51.8563 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 292.62 PRESS = 0.0 - Etot = -15552.9065 EKtot = 3472.0371 EPtot = -19024.9436 - BOND = 27.3515 ANGLE = 32.9198 DIHED = 18.2536 - 1-4 NB = 14.9120 1-4 EEL = -644.3273 VDWAALS = 2831.2827 - EELEC = -21305.3359 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60456.2296 - Density = 0.9813 - DV/DL = -53.8346 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 292.62 PRESS = 0.0 - Etot = -15552.9065 EKtot = 3472.0371 EPtot = -19024.9436 - BOND = 27.3515 ANGLE = 32.9198 DIHED = 18.2536 - 1-4 NB = 14.9120 1-4 EEL = -644.3273 VDWAALS = 2831.2827 - EELEC = -21305.3359 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60456.2296 - Density = 0.9813 - DV/DL = -53.8346 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 294.87 PRESS = 0.0 - Etot = -15555.6451 EKtot = 3498.7461 EPtot = -19054.3912 - BOND = 28.7055 ANGLE = 27.0597 DIHED = 26.5554 - 1-4 NB = 15.8142 1-4 EEL = -641.2871 VDWAALS = 2880.2320 - EELEC = -21391.4709 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59893.8087 - Density = 0.9905 - DV/DL = -53.8579 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 294.87 PRESS = 0.0 - Etot = -15555.6451 EKtot = 3498.7461 EPtot = -19054.3912 - BOND = 28.7055 ANGLE = 27.0597 DIHED = 26.5554 - 1-4 NB = 15.8142 1-4 EEL = -641.2871 VDWAALS = 2880.2320 - EELEC = -21391.4709 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59893.8087 - Density = 0.9905 - DV/DL = -53.8579 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 300.08 PRESS = 0.0 - Etot = -15552.9600 EKtot = 3560.6340 EPtot = -19113.5940 - BOND = 24.3982 ANGLE = 25.0807 DIHED = 19.5184 - 1-4 NB = 16.2074 1-4 EEL = -645.6653 VDWAALS = 2737.2741 - EELEC = -21290.4075 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59630.3143 - Density = 0.9949 - DV/DL = -50.0358 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 300.08 PRESS = 0.0 - Etot = -15552.9600 EKtot = 3560.6340 EPtot = -19113.5940 - BOND = 24.3982 ANGLE = 25.0807 DIHED = 19.5184 - 1-4 NB = 16.2074 1-4 EEL = -645.6653 VDWAALS = 2737.2741 - EELEC = -21290.4075 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59630.3143 - Density = 0.9949 - DV/DL = -50.0358 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 295.05 PRESS = 0.0 - Etot = -15709.3238 EKtot = 3500.8662 EPtot = -19210.1900 - BOND = 16.8067 ANGLE = 19.2585 DIHED = 18.2734 - 1-4 NB = 13.9193 1-4 EEL = -633.6390 VDWAALS = 2876.3421 - EELEC = -21521.1512 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58902.9579 - Density = 1.0071 - DV/DL = -45.1312 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 295.05 PRESS = 0.0 - Etot = -15709.3238 EKtot = 3500.8662 EPtot = -19210.1900 - BOND = 16.8067 ANGLE = 19.2585 DIHED = 18.2734 - 1-4 NB = 13.9193 1-4 EEL = -633.6390 VDWAALS = 2876.3421 - EELEC = -21521.1512 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58902.9579 - Density = 1.0071 - DV/DL = -45.1312 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 295.09 PRESS = 0.0 - Etot = -15590.7185 EKtot = 3501.4551 EPtot = -19092.1736 - BOND = 23.8320 ANGLE = 20.2765 DIHED = 20.5594 - 1-4 NB = 12.5959 1-4 EEL = -635.9036 VDWAALS = 2756.6847 - EELEC = -21290.2185 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59084.7306 - Density = 1.0040 - DV/DL = -51.5256 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 295.09 PRESS = 0.0 - Etot = -15590.7185 EKtot = 3501.4551 EPtot = -19092.1736 - BOND = 23.8320 ANGLE = 20.2765 DIHED = 20.5594 - 1-4 NB = 12.5959 1-4 EEL = -635.9036 VDWAALS = 2756.6847 - EELEC = -21290.2185 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59084.7306 - Density = 1.0040 - DV/DL = -51.5256 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 296.96 PRESS = 0.0 - Etot = -15591.8006 EKtot = 3523.6279 EPtot = -19115.4285 - BOND = 18.4205 ANGLE = 17.7011 DIHED = 30.0469 - 1-4 NB = 16.6503 1-4 EEL = -644.1303 VDWAALS = 2792.0238 - EELEC = -21346.1408 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59263.5869 - Density = 1.0010 - DV/DL = -45.3470 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 296.96 PRESS = 0.0 - Etot = -15591.8006 EKtot = 3523.6279 EPtot = -19115.4285 - BOND = 18.4205 ANGLE = 17.7011 DIHED = 30.0469 - 1-4 NB = 16.6503 1-4 EEL = -644.1303 VDWAALS = 2792.0238 - EELEC = -21346.1408 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59263.5869 - Density = 1.0010 - DV/DL = -45.3470 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 298.64 PRESS = 0.0 - Etot = -15407.9560 EKtot = 3543.5586 EPtot = -18951.5146 - BOND = 26.5754 ANGLE = 15.9806 DIHED = 20.1127 - 1-4 NB = 15.1807 1-4 EEL = -639.7995 VDWAALS = 2781.2200 - EELEC = -21170.7847 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59665.5595 - Density = 0.9943 - DV/DL = -48.4104 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 298.64 PRESS = 0.0 - Etot = -15407.9560 EKtot = 3543.5586 EPtot = -18951.5146 - BOND = 26.5754 ANGLE = 15.9806 DIHED = 20.1127 - 1-4 NB = 15.1807 1-4 EEL = -639.7995 VDWAALS = 2781.2200 - EELEC = -21170.7847 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59665.5595 - Density = 0.9943 - DV/DL = -48.4104 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 294.85 PRESS = 0.0 - Etot = -15508.8123 EKtot = 3498.5024 EPtot = -19007.3148 - BOND = 24.1078 ANGLE = 27.0459 DIHED = 22.8537 - 1-4 NB = 16.2518 1-4 EEL = -641.1012 VDWAALS = 2733.7376 - EELEC = -21190.2104 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60370.9127 - Density = 0.9826 - DV/DL = -51.0871 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 294.85 PRESS = 0.0 - Etot = -15508.8123 EKtot = 3498.5024 EPtot = -19007.3148 - BOND = 24.1078 ANGLE = 27.0459 DIHED = 22.8537 - 1-4 NB = 16.2518 1-4 EEL = -641.1012 VDWAALS = 2733.7376 - EELEC = -21190.2104 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60370.9127 - Density = 0.9826 - DV/DL = -51.0871 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 301.87 PRESS = 0.0 - Etot = -15429.8091 EKtot = 3581.7979 EPtot = -19011.6070 - BOND = 13.0853 ANGLE = 22.7835 DIHED = 26.1950 - 1-4 NB = 16.4914 1-4 EEL = -640.0642 VDWAALS = 2751.9044 - EELEC = -21202.0023 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60215.7261 - Density = 0.9852 - DV/DL = -47.2694 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 301.87 PRESS = 0.0 - Etot = -15429.8091 EKtot = 3581.7979 EPtot = -19011.6070 - BOND = 13.0853 ANGLE = 22.7835 DIHED = 26.1950 - 1-4 NB = 16.4914 1-4 EEL = -640.0642 VDWAALS = 2751.9044 - EELEC = -21202.0023 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60215.7261 - Density = 0.9852 - DV/DL = -47.2694 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 295.47 PRESS = 0.0 - Etot = -15533.3579 EKtot = 3505.8477 EPtot = -19039.2055 - BOND = 20.8238 ANGLE = 23.7836 DIHED = 22.9118 - 1-4 NB = 15.6376 1-4 EEL = -641.8918 VDWAALS = 2820.0002 - EELEC = -21300.4708 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59523.2628 - Density = 0.9966 - DV/DL = -46.5561 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 295.47 PRESS = 0.0 - Etot = -15533.3579 EKtot = 3505.8477 EPtot = -19039.2055 - BOND = 20.8238 ANGLE = 23.7836 DIHED = 22.9118 - 1-4 NB = 15.6376 1-4 EEL = -641.8918 VDWAALS = 2820.0002 - EELEC = -21300.4708 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59523.2628 - Density = 0.9966 - DV/DL = -46.5561 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 303.04 PRESS = 0.0 - Etot = -15504.1328 EKtot = 3595.7258 EPtot = -19099.8586 - BOND = 30.1933 ANGLE = 24.7449 DIHED = 21.4894 - 1-4 NB = 13.5363 1-4 EEL = -635.1968 VDWAALS = 2818.1096 - EELEC = -21372.7353 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58998.6503 - Density = 1.0055 - DV/DL = -50.7158 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 303.04 PRESS = 0.0 - Etot = -15504.1328 EKtot = 3595.7258 EPtot = -19099.8586 - BOND = 30.1933 ANGLE = 24.7449 DIHED = 21.4894 - 1-4 NB = 13.5363 1-4 EEL = -635.1968 VDWAALS = 2818.1096 - EELEC = -21372.7353 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58998.6503 - Density = 1.0055 - DV/DL = -50.7158 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 294.46 PRESS = 0.0 - Etot = -15538.1729 EKtot = 3493.8950 EPtot = -19032.0679 - BOND = 22.5715 ANGLE = 24.6363 DIHED = 25.1034 - 1-4 NB = 14.5474 1-4 EEL = -639.1689 VDWAALS = 2818.8013 - EELEC = -21298.5590 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59613.1861 - Density = 0.9951 - DV/DL = -48.4428 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 294.46 PRESS = 0.0 - Etot = -15538.1729 EKtot = 3493.8950 EPtot = -19032.0679 - BOND = 22.5715 ANGLE = 24.6363 DIHED = 25.1034 - 1-4 NB = 14.5474 1-4 EEL = -639.1689 VDWAALS = 2818.8013 - EELEC = -21298.5590 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59613.1861 - Density = 0.9951 - DV/DL = -48.4428 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 298.59 PRESS = 0.0 - Etot = -15606.1033 EKtot = 3542.9001 EPtot = -19149.0035 - BOND = 24.6978 ANGLE = 27.0831 DIHED = 16.3449 - 1-4 NB = 16.2343 1-4 EEL = -631.1189 VDWAALS = 2890.8219 - EELEC = -21493.0665 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59795.9771 - Density = 0.9921 - DV/DL = -46.6957 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 298.59 PRESS = 0.0 - Etot = -15606.1033 EKtot = 3542.9001 EPtot = -19149.0035 - BOND = 24.6978 ANGLE = 27.0831 DIHED = 16.3449 - 1-4 NB = 16.2343 1-4 EEL = -631.1189 VDWAALS = 2890.8219 - EELEC = -21493.0665 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59795.9771 - Density = 0.9921 - DV/DL = -46.6957 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 297.37 PRESS = 0.0 - Etot = -15483.2916 EKtot = 3528.4932 EPtot = -19011.7848 - BOND = 29.6627 ANGLE = 31.2262 DIHED = 22.5955 - 1-4 NB = 15.8561 1-4 EEL = -637.1227 VDWAALS = 2682.3942 - EELEC = -21156.3968 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59714.6821 - Density = 0.9934 - DV/DL = -52.4283 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 297.37 PRESS = 0.0 - Etot = -15483.2916 EKtot = 3528.4932 EPtot = -19011.7848 - BOND = 29.6627 ANGLE = 31.2262 DIHED = 22.5955 - 1-4 NB = 15.8561 1-4 EEL = -637.1227 VDWAALS = 2682.3942 - EELEC = -21156.3968 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59714.6821 - Density = 0.9934 - DV/DL = -52.4283 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 296.09 PRESS = 0.0 - Etot = -15543.2355 EKtot = 3513.2275 EPtot = -19056.4630 - BOND = 26.0960 ANGLE = 23.1432 DIHED = 22.5675 - 1-4 NB = 14.8360 1-4 EEL = -638.1830 VDWAALS = 2756.8479 - EELEC = -21261.7706 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59822.3737 - Density = 0.9917 - DV/DL = -52.5044 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 296.09 PRESS = 0.0 - Etot = -15543.2355 EKtot = 3513.2275 EPtot = -19056.4630 - BOND = 26.0960 ANGLE = 23.1432 DIHED = 22.5675 - 1-4 NB = 14.8360 1-4 EEL = -638.1830 VDWAALS = 2756.8479 - EELEC = -21261.7706 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59822.3737 - Density = 0.9917 - DV/DL = -52.5044 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 293.74 PRESS = 0.0 - Etot = -15472.6575 EKtot = 3485.4141 EPtot = -18958.0716 - BOND = 14.7438 ANGLE = 23.3185 DIHED = 19.8755 - 1-4 NB = 15.7381 1-4 EEL = -637.4853 VDWAALS = 2699.9031 - EELEC = -21094.1652 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60079.8861 - Density = 0.9874 - DV/DL = -55.6282 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 293.74 PRESS = 0.0 - Etot = -15472.6575 EKtot = 3485.4141 EPtot = -18958.0716 - BOND = 14.7438 ANGLE = 23.3185 DIHED = 19.8755 - 1-4 NB = 15.7381 1-4 EEL = -637.4853 VDWAALS = 2699.9031 - EELEC = -21094.1652 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60079.8861 - Density = 0.9874 - DV/DL = -55.6282 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 302.83 PRESS = 0.0 - Etot = -15491.7413 EKtot = 3593.2607 EPtot = -19085.0020 - BOND = 22.4007 ANGLE = 22.0568 DIHED = 18.7325 - 1-4 NB = 16.8977 1-4 EEL = -635.2342 VDWAALS = 2822.2024 - EELEC = -21352.0578 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60050.7372 - Density = 0.9879 - DV/DL = -49.6528 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 302.83 PRESS = 0.0 - Etot = -15491.7413 EKtot = 3593.2607 EPtot = -19085.0020 - BOND = 22.4007 ANGLE = 22.0568 DIHED = 18.7325 - 1-4 NB = 16.8977 1-4 EEL = -635.2342 VDWAALS = 2822.2024 - EELEC = -21352.0578 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60050.7372 - Density = 0.9879 - DV/DL = -49.6528 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 300.12 PRESS = 0.0 - Etot = -15390.6939 EKtot = 3561.0779 EPtot = -18951.7718 - BOND = 27.4501 ANGLE = 23.7661 DIHED = 27.4812 - 1-4 NB = 17.0382 1-4 EEL = -642.9909 VDWAALS = 2700.9218 - EELEC = -21105.4382 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60140.3605 - Density = 0.9864 - DV/DL = -48.3443 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 300.12 PRESS = 0.0 - Etot = -15390.6939 EKtot = 3561.0779 EPtot = -18951.7718 - BOND = 27.4501 ANGLE = 23.7661 DIHED = 27.4812 - 1-4 NB = 17.0382 1-4 EEL = -642.9909 VDWAALS = 2700.9218 - EELEC = -21105.4382 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60140.3605 - Density = 0.9864 - DV/DL = -48.3443 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 305.18 PRESS = 0.0 - Etot = -15420.4196 EKtot = 3621.1265 EPtot = -19041.5460 - BOND = 29.3362 ANGLE = 29.3708 DIHED = 22.2360 - 1-4 NB = 13.9224 1-4 EEL = -640.8197 VDWAALS = 2840.8912 - EELEC = -21336.4829 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60052.7054 - Density = 0.9879 - DV/DL = -54.6746 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 305.18 PRESS = 0.0 - Etot = -15420.4196 EKtot = 3621.1265 EPtot = -19041.5460 - BOND = 29.3362 ANGLE = 29.3708 DIHED = 22.2360 - 1-4 NB = 13.9224 1-4 EEL = -640.8197 VDWAALS = 2840.8912 - EELEC = -21336.4829 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60052.7054 - Density = 0.9879 - DV/DL = -54.6746 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 300.83 PRESS = 0.0 - Etot = -15422.7270 EKtot = 3569.5588 EPtot = -18992.2858 - BOND = 18.8536 ANGLE = 24.6183 DIHED = 19.5764 - 1-4 NB = 17.4678 1-4 EEL = -646.2429 VDWAALS = 2817.0636 - EELEC = -21243.6226 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59839.0404 - Density = 0.9914 - DV/DL = -46.2015 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 300.83 PRESS = 0.0 - Etot = -15422.7270 EKtot = 3569.5588 EPtot = -18992.2858 - BOND = 18.8536 ANGLE = 24.6183 DIHED = 19.5764 - 1-4 NB = 17.4678 1-4 EEL = -646.2429 VDWAALS = 2817.0636 - EELEC = -21243.6226 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59839.0404 - Density = 0.9914 - DV/DL = -46.2015 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 298.79 PRESS = 0.0 - Etot = -15475.6753 EKtot = 3545.2678 EPtot = -19020.9431 - BOND = 25.1139 ANGLE = 18.7512 DIHED = 35.9502 - 1-4 NB = 15.3168 1-4 EEL = -641.6246 VDWAALS = 2848.3813 - EELEC = -21322.8319 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59780.7250 - Density = 0.9924 - DV/DL = -46.6104 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 298.79 PRESS = 0.0 - Etot = -15475.6753 EKtot = 3545.2678 EPtot = -19020.9431 - BOND = 25.1139 ANGLE = 18.7512 DIHED = 35.9502 - 1-4 NB = 15.3168 1-4 EEL = -641.6246 VDWAALS = 2848.3813 - EELEC = -21322.8319 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59780.7250 - Density = 0.9924 - DV/DL = -46.6104 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 292.33 PRESS = 0.0 - Etot = -15576.7445 EKtot = 3468.6877 EPtot = -19045.4323 - BOND = 23.3973 ANGLE = 22.2602 DIHED = 19.4245 - 1-4 NB = 18.0383 1-4 EEL = -647.7182 VDWAALS = 2835.7906 - EELEC = -21316.6250 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59529.7652 - Density = 0.9965 - DV/DL = -40.8793 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 292.33 PRESS = 0.0 - Etot = -15576.7445 EKtot = 3468.6877 EPtot = -19045.4323 - BOND = 23.3973 ANGLE = 22.2602 DIHED = 19.4245 - 1-4 NB = 18.0383 1-4 EEL = -647.7182 VDWAALS = 2835.7906 - EELEC = -21316.6250 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59529.7652 - Density = 0.9965 - DV/DL = -40.8793 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 292.19 PRESS = 0.0 - Etot = -15605.1236 EKtot = 3467.0342 EPtot = -19072.1577 - BOND = 24.6488 ANGLE = 23.1624 DIHED = 23.3680 - 1-4 NB = 12.8800 1-4 EEL = -636.2837 VDWAALS = 2594.1879 - EELEC = -21114.1210 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59956.1267 - Density = 0.9894 - DV/DL = -45.3138 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 292.19 PRESS = 0.0 - Etot = -15605.1236 EKtot = 3467.0342 EPtot = -19072.1577 - BOND = 24.6488 ANGLE = 23.1624 DIHED = 23.3680 - 1-4 NB = 12.8800 1-4 EEL = -636.2837 VDWAALS = 2594.1879 - EELEC = -21114.1210 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59956.1267 - Density = 0.9894 - DV/DL = -45.3138 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 298.59 PRESS = 0.0 - Etot = -15478.3030 EKtot = 3542.9553 EPtot = -19021.2583 - BOND = 27.4593 ANGLE = 26.2373 DIHED = 28.4456 - 1-4 NB = 16.6714 1-4 EEL = -646.9450 VDWAALS = 2802.6731 - EELEC = -21275.8001 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59822.3829 - Density = 0.9917 - DV/DL = -43.7434 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 298.59 PRESS = 0.0 - Etot = -15478.3030 EKtot = 3542.9553 EPtot = -19021.2583 - BOND = 27.4593 ANGLE = 26.2373 DIHED = 28.4456 - 1-4 NB = 16.6714 1-4 EEL = -646.9450 VDWAALS = 2802.6731 - EELEC = -21275.8001 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59822.3829 - Density = 0.9917 - DV/DL = -43.7434 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 296.26 PRESS = 0.0 - Etot = -15595.0943 EKtot = 3515.2373 EPtot = -19110.3316 - BOND = 22.3354 ANGLE = 18.8248 DIHED = 23.9201 - 1-4 NB = 16.6327 1-4 EEL = -642.2577 VDWAALS = 2809.0865 - EELEC = -21358.8733 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60026.9840 - Density = 0.9883 - DV/DL = -46.1244 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 296.26 PRESS = 0.0 - Etot = -15595.0943 EKtot = 3515.2373 EPtot = -19110.3316 - BOND = 22.3354 ANGLE = 18.8248 DIHED = 23.9201 - 1-4 NB = 16.6327 1-4 EEL = -642.2577 VDWAALS = 2809.0865 - EELEC = -21358.8733 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60026.9840 - Density = 0.9883 - DV/DL = -46.1244 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 299.62 PRESS = 0.0 - Etot = -15404.3173 EKtot = 3555.1592 EPtot = -18959.4765 - BOND = 27.5754 ANGLE = 23.6155 DIHED = 18.3032 - 1-4 NB = 16.2224 1-4 EEL = -636.2038 VDWAALS = 2736.7463 - EELEC = -21145.7354 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60390.1362 - Density = 0.9823 - DV/DL = -51.4050 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 299.62 PRESS = 0.0 - Etot = -15404.3173 EKtot = 3555.1592 EPtot = -18959.4765 - BOND = 27.5754 ANGLE = 23.6155 DIHED = 18.3032 - 1-4 NB = 16.2224 1-4 EEL = -636.2038 VDWAALS = 2736.7463 - EELEC = -21145.7354 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60390.1362 - Density = 0.9823 - DV/DL = -51.4050 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 295.31 PRESS = 0.0 - Etot = -15369.7662 EKtot = 3504.0396 EPtot = -18873.8058 - BOND = 21.7698 ANGLE = 27.1046 DIHED = 19.0672 - 1-4 NB = 14.3799 1-4 EEL = -630.8805 VDWAALS = 2759.1514 - EELEC = -21084.3981 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60579.9097 - Density = 0.9793 - DV/DL = -51.4785 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 295.31 PRESS = 0.0 - Etot = -15369.7662 EKtot = 3504.0396 EPtot = -18873.8058 - BOND = 21.7698 ANGLE = 27.1046 DIHED = 19.0672 - 1-4 NB = 14.3799 1-4 EEL = -630.8805 VDWAALS = 2759.1514 - EELEC = -21084.3981 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60579.9097 - Density = 0.9793 - DV/DL = -51.4785 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 302.19 PRESS = 0.0 - Etot = -15336.4179 EKtot = 3585.6050 EPtot = -18922.0229 - BOND = 12.9822 ANGLE = 32.5019 DIHED = 21.9880 - 1-4 NB = 16.1707 1-4 EEL = -639.5190 VDWAALS = 2709.5426 - EELEC = -21075.6893 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60024.5937 - Density = 0.9883 - DV/DL = -50.3604 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 302.19 PRESS = 0.0 - Etot = -15336.4179 EKtot = 3585.6050 EPtot = -18922.0229 - BOND = 12.9822 ANGLE = 32.5019 DIHED = 21.9880 - 1-4 NB = 16.1707 1-4 EEL = -639.5190 VDWAALS = 2709.5426 - EELEC = -21075.6893 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60024.5937 - Density = 0.9883 - DV/DL = -50.3604 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 299.94 PRESS = 0.0 - Etot = -15446.3620 EKtot = 3558.9700 EPtot = -19005.3320 - BOND = 23.9254 ANGLE = 22.1469 DIHED = 21.1903 - 1-4 NB = 15.6001 1-4 EEL = -642.0943 VDWAALS = 2715.4996 - EELEC = -21161.6000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60202.5279 - Density = 0.9854 - DV/DL = -48.9863 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 299.94 PRESS = 0.0 - Etot = -15446.3620 EKtot = 3558.9700 EPtot = -19005.3320 - BOND = 23.9254 ANGLE = 22.1469 DIHED = 21.1903 - 1-4 NB = 15.6001 1-4 EEL = -642.0943 VDWAALS = 2715.4996 - EELEC = -21161.6000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60202.5279 - Density = 0.9854 - DV/DL = -48.9863 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 294.10 PRESS = 0.0 - Etot = -15618.4540 EKtot = 3489.5940 EPtot = -19108.0480 - BOND = 23.7614 ANGLE = 22.7358 DIHED = 20.2253 - 1-4 NB = 14.0307 1-4 EEL = -637.3185 VDWAALS = 2682.9562 - EELEC = -21234.4390 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59627.5965 - Density = 0.9949 - DV/DL = -55.6213 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 294.10 PRESS = 0.0 - Etot = -15618.4540 EKtot = 3489.5940 EPtot = -19108.0480 - BOND = 23.7614 ANGLE = 22.7358 DIHED = 20.2253 - 1-4 NB = 14.0307 1-4 EEL = -637.3185 VDWAALS = 2682.9562 - EELEC = -21234.4390 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59627.5965 - Density = 0.9949 - DV/DL = -55.6213 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 299.93 PRESS = 0.0 - Etot = -15498.1008 EKtot = 3558.8506 EPtot = -19056.9514 - BOND = 18.5727 ANGLE = 24.9646 DIHED = 25.9032 - 1-4 NB = 14.9295 1-4 EEL = -635.8169 VDWAALS = 2675.9492 - EELEC = -21181.4536 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60034.7899 - Density = 0.9882 - DV/DL = -51.5923 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 299.93 PRESS = 0.0 - Etot = -15498.1008 EKtot = 3558.8506 EPtot = -19056.9514 - BOND = 18.5727 ANGLE = 24.9646 DIHED = 25.9032 - 1-4 NB = 14.9295 1-4 EEL = -635.8169 VDWAALS = 2675.9492 - EELEC = -21181.4536 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60034.7899 - Density = 0.9882 - DV/DL = -51.5923 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 297.25 PRESS = 0.0 - Etot = -15503.2640 EKtot = 3527.0775 EPtot = -19030.3415 - BOND = 21.4612 ANGLE = 23.6888 DIHED = 22.6543 - 1-4 NB = 15.6042 1-4 EEL = -640.0050 VDWAALS = 2787.8033 - EELEC = -21261.5483 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59948.4919 - Density = 0.9896 - DV/DL = -48.9527 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.86 PRESS = 0.0 - Etot = 91.4446 EKtot = 45.7702 EPtot = 75.0933 - BOND = 4.1108 ANGLE = 3.8873 DIHED = 3.4983 - 1-4 NB = 1.4542 1-4 EEL = 4.2740 VDWAALS = 68.8649 - EELEC = 117.6103 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 419.1207 - Density = 0.0069 - DV/DL = 3.7230 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 297.25 PRESS = 0.0 - Etot = -15503.2640 EKtot = 3527.0775 EPtot = -19030.3415 - BOND = 21.4612 ANGLE = 23.6888 DIHED = 22.6543 - 1-4 NB = 15.6042 1-4 EEL = -640.0050 VDWAALS = 2787.8033 - EELEC = -21261.5483 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59948.4919 - Density = 0.9896 - DV/DL = -48.9527 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.86 PRESS = 0.0 - Etot = 91.4446 EKtot = 45.7702 EPtot = 75.0933 - BOND = 4.1108 ANGLE = 3.8873 DIHED = 3.4983 - 1-4 NB = 1.4542 1-4 EEL = 4.2740 VDWAALS = 68.8649 - EELEC = 117.6103 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 419.1207 - Density = 0.0069 - DV/DL = 3.7230 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.86 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -48.4632 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -48.4632 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 201000 TIME(PS) = 422.000 TEMP(K) = 295.10 PRESS = 0.0 - Etot = -15521.0813 EKtot = 3501.4604 EPtot = -19022.5417 - BOND = 25.5551 ANGLE = 20.4345 DIHED = 25.5892 - 1-4 NB = 16.2539 1-4 EEL = -641.7803 VDWAALS = 2792.8812 - EELEC = -21261.4753 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59910.1512 - Density = 0.9902 - DV/DL = -51.4409 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 201000 TIME(PS) = 422.000 TEMP(K) = 295.10 PRESS = 0.0 - Etot = -15521.0813 EKtot = 3501.4604 EPtot = -19022.5417 - BOND = 25.5551 ANGLE = 20.4345 DIHED = 25.5892 - 1-4 NB = 16.2539 1-4 EEL = -641.7803 VDWAALS = 2792.8812 - EELEC = -21261.4753 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59910.1512 - Density = 0.9902 - DV/DL = -51.4409 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 202000 TIME(PS) = 424.000 TEMP(K) = 303.04 PRESS = 0.0 - Etot = -15454.9188 EKtot = 3595.7231 EPtot = -19050.6419 - BOND = 16.9372 ANGLE = 21.0515 DIHED = 24.2330 - 1-4 NB = 16.9941 1-4 EEL = -643.9420 VDWAALS = 2824.8466 - EELEC = -21310.7623 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60153.4638 - Density = 0.9862 - DV/DL = -54.4110 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 202000 TIME(PS) = 424.000 TEMP(K) = 303.04 PRESS = 0.0 - Etot = -15454.9188 EKtot = 3595.7231 EPtot = -19050.6419 - BOND = 16.9372 ANGLE = 21.0515 DIHED = 24.2330 - 1-4 NB = 16.9941 1-4 EEL = -643.9420 VDWAALS = 2824.8466 - EELEC = -21310.7623 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60153.4638 - Density = 0.9862 - DV/DL = -54.4110 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 203000 TIME(PS) = 426.000 TEMP(K) = 294.48 PRESS = 0.0 - Etot = -15573.8982 EKtot = 3494.1531 EPtot = -19068.0513 - BOND = 16.9506 ANGLE = 28.3795 DIHED = 26.1517 - 1-4 NB = 14.1742 1-4 EEL = -635.2624 VDWAALS = 2749.9444 - EELEC = -21268.3892 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59848.1208 - Density = 0.9912 - DV/DL = -46.6493 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 203000 TIME(PS) = 426.000 TEMP(K) = 294.48 PRESS = 0.0 - Etot = -15573.8982 EKtot = 3494.1531 EPtot = -19068.0513 - BOND = 16.9506 ANGLE = 28.3795 DIHED = 26.1517 - 1-4 NB = 14.1742 1-4 EEL = -635.2624 VDWAALS = 2749.9444 - EELEC = -21268.3892 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59848.1208 - Density = 0.9912 - DV/DL = -46.6493 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 204000 TIME(PS) = 428.000 TEMP(K) = 301.14 PRESS = 0.0 - Etot = -15541.1065 EKtot = 3573.1240 EPtot = -19114.2306 - BOND = 19.4037 ANGLE = 17.5555 DIHED = 25.0297 - 1-4 NB = 15.3228 1-4 EEL = -644.3077 VDWAALS = 2746.4691 - EELEC = -21293.7036 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59784.7887 - Density = 0.9923 - DV/DL = -54.1725 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 204000 TIME(PS) = 428.000 TEMP(K) = 301.14 PRESS = 0.0 - Etot = -15541.1065 EKtot = 3573.1240 EPtot = -19114.2306 - BOND = 19.4037 ANGLE = 17.5555 DIHED = 25.0297 - 1-4 NB = 15.3228 1-4 EEL = -644.3077 VDWAALS = 2746.4691 - EELEC = -21293.7036 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59784.7887 - Density = 0.9923 - DV/DL = -54.1725 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 205000 TIME(PS) = 430.000 TEMP(K) = 298.08 PRESS = 0.0 - Etot = -15631.7800 EKtot = 3536.8364 EPtot = -19168.6164 - BOND = 21.1849 ANGLE = 24.7663 DIHED = 23.6650 - 1-4 NB = 15.5033 1-4 EEL = -638.1341 VDWAALS = 2845.3592 - EELEC = -21460.9610 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59213.5516 - Density = 1.0019 - DV/DL = -48.0665 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 205000 TIME(PS) = 430.000 TEMP(K) = 298.08 PRESS = 0.0 - Etot = -15631.7800 EKtot = 3536.8364 EPtot = -19168.6164 - BOND = 21.1849 ANGLE = 24.7663 DIHED = 23.6650 - 1-4 NB = 15.5033 1-4 EEL = -638.1341 VDWAALS = 2845.3592 - EELEC = -21460.9610 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59213.5516 - Density = 1.0019 - DV/DL = -48.0665 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 206000 TIME(PS) = 432.000 TEMP(K) = 300.77 PRESS = 0.0 - Etot = -15579.8878 EKtot = 3568.8315 EPtot = -19148.7194 - BOND = 17.4622 ANGLE = 29.2793 DIHED = 25.7061 - 1-4 NB = 14.4457 1-4 EEL = -637.7874 VDWAALS = 2799.3414 - EELEC = -21397.1667 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59640.7272 - Density = 0.9947 - DV/DL = -48.3051 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 206000 TIME(PS) = 432.000 TEMP(K) = 300.77 PRESS = 0.0 - Etot = -15579.8878 EKtot = 3568.8315 EPtot = -19148.7194 - BOND = 17.4622 ANGLE = 29.2793 DIHED = 25.7061 - 1-4 NB = 14.4457 1-4 EEL = -637.7874 VDWAALS = 2799.3414 - EELEC = -21397.1667 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59640.7272 - Density = 0.9947 - DV/DL = -48.3051 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 207000 TIME(PS) = 434.000 TEMP(K) = 302.25 PRESS = 0.0 - Etot = -15450.2405 EKtot = 3586.3740 EPtot = -19036.6145 - BOND = 16.3434 ANGLE = 23.4178 DIHED = 22.4993 - 1-4 NB = 13.3692 1-4 EEL = -633.4047 VDWAALS = 2850.7375 - EELEC = -21329.5770 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59679.5735 - Density = 0.9940 - DV/DL = -49.6663 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 207000 TIME(PS) = 434.000 TEMP(K) = 302.25 PRESS = 0.0 - Etot = -15450.2405 EKtot = 3586.3740 EPtot = -19036.6145 - BOND = 16.3434 ANGLE = 23.4178 DIHED = 22.4993 - 1-4 NB = 13.3692 1-4 EEL = -633.4047 VDWAALS = 2850.7375 - EELEC = -21329.5770 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59679.5735 - Density = 0.9940 - DV/DL = -49.6663 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 208000 TIME(PS) = 436.000 TEMP(K) = 296.80 PRESS = 0.0 - Etot = -15556.0967 EKtot = 3521.7251 EPtot = -19077.8218 - BOND = 21.2707 ANGLE = 16.9346 DIHED = 18.3981 - 1-4 NB = 16.2440 1-4 EEL = -640.6016 VDWAALS = 2715.8270 - EELEC = -21225.8945 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60541.0324 - Density = 0.9799 - DV/DL = -52.3445 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 208000 TIME(PS) = 436.000 TEMP(K) = 296.80 PRESS = 0.0 - Etot = -15556.0967 EKtot = 3521.7251 EPtot = -19077.8218 - BOND = 21.2707 ANGLE = 16.9346 DIHED = 18.3981 - 1-4 NB = 16.2440 1-4 EEL = -640.6016 VDWAALS = 2715.8270 - EELEC = -21225.8945 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60541.0324 - Density = 0.9799 - DV/DL = -52.3445 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 209000 TIME(PS) = 438.000 TEMP(K) = 294.61 PRESS = 0.0 - Etot = -15532.6669 EKtot = 3495.6726 EPtot = -19028.3395 - BOND = 17.3404 ANGLE = 26.4975 DIHED = 19.4551 - 1-4 NB = 14.1850 1-4 EEL = -632.1079 VDWAALS = 2904.9359 - EELEC = -21378.6455 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59909.1130 - Density = 0.9902 - DV/DL = -45.2129 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 209000 TIME(PS) = 438.000 TEMP(K) = 294.61 PRESS = 0.0 - Etot = -15532.6669 EKtot = 3495.6726 EPtot = -19028.3395 - BOND = 17.3404 ANGLE = 26.4975 DIHED = 19.4551 - 1-4 NB = 14.1850 1-4 EEL = -632.1079 VDWAALS = 2904.9359 - EELEC = -21378.6455 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59909.1130 - Density = 0.9902 - DV/DL = -45.2129 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 210000 TIME(PS) = 440.000 TEMP(K) = 304.36 PRESS = 0.0 - Etot = -15369.1358 EKtot = 3611.3628 EPtot = -18980.4986 - BOND = 15.5571 ANGLE = 21.4078 DIHED = 23.6158 - 1-4 NB = 17.4398 1-4 EEL = -633.9281 VDWAALS = 2720.1936 - EELEC = -21144.7845 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60369.9133 - Density = 0.9827 - DV/DL = -47.0065 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 210000 TIME(PS) = 440.000 TEMP(K) = 304.36 PRESS = 0.0 - Etot = -15369.1358 EKtot = 3611.3628 EPtot = -18980.4986 - BOND = 15.5571 ANGLE = 21.4078 DIHED = 23.6158 - 1-4 NB = 17.4398 1-4 EEL = -633.9281 VDWAALS = 2720.1936 - EELEC = -21144.7845 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60369.9133 - Density = 0.9827 - DV/DL = -47.0065 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 211000 TIME(PS) = 442.000 TEMP(K) = 300.38 PRESS = 0.0 - Etot = -15540.3178 EKtot = 3564.1128 EPtot = -19104.4306 - BOND = 24.1382 ANGLE = 24.3995 DIHED = 14.7652 - 1-4 NB = 14.0231 1-4 EEL = -637.6628 VDWAALS = 2818.6361 - EELEC = -21362.7298 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59261.9564 - Density = 1.0010 - DV/DL = -52.0873 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 211000 TIME(PS) = 442.000 TEMP(K) = 300.38 PRESS = 0.0 - Etot = -15540.3178 EKtot = 3564.1128 EPtot = -19104.4306 - BOND = 24.1382 ANGLE = 24.3995 DIHED = 14.7652 - 1-4 NB = 14.0231 1-4 EEL = -637.6628 VDWAALS = 2818.6361 - EELEC = -21362.7298 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59261.9564 - Density = 1.0010 - DV/DL = -52.0873 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 212000 TIME(PS) = 444.000 TEMP(K) = 293.30 PRESS = 0.0 - Etot = -15603.0823 EKtot = 3480.2083 EPtot = -19083.2905 - BOND = 18.9555 ANGLE = 17.4139 DIHED = 19.6203 - 1-4 NB = 17.5717 1-4 EEL = -640.8832 VDWAALS = 2821.0561 - EELEC = -21337.0249 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59779.3254 - Density = 0.9924 - DV/DL = -43.1594 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 212000 TIME(PS) = 444.000 TEMP(K) = 293.30 PRESS = 0.0 - Etot = -15603.0823 EKtot = 3480.2083 EPtot = -19083.2905 - BOND = 18.9555 ANGLE = 17.4139 DIHED = 19.6203 - 1-4 NB = 17.5717 1-4 EEL = -640.8832 VDWAALS = 2821.0561 - EELEC = -21337.0249 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59779.3254 - Density = 0.9924 - DV/DL = -43.1594 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 213000 TIME(PS) = 446.000 TEMP(K) = 303.35 PRESS = 0.0 - Etot = -15458.7455 EKtot = 3599.4121 EPtot = -19058.1576 - BOND = 22.6689 ANGLE = 23.9530 DIHED = 23.1733 - 1-4 NB = 16.9048 1-4 EEL = -635.3824 VDWAALS = 2795.4915 - EELEC = -21304.9667 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59838.2176 - Density = 0.9914 - DV/DL = -55.5718 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 213000 TIME(PS) = 446.000 TEMP(K) = 303.35 PRESS = 0.0 - Etot = -15458.7455 EKtot = 3599.4121 EPtot = -19058.1576 - BOND = 22.6689 ANGLE = 23.9530 DIHED = 23.1733 - 1-4 NB = 16.9048 1-4 EEL = -635.3824 VDWAALS = 2795.4915 - EELEC = -21304.9667 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59838.2176 - Density = 0.9914 - DV/DL = -55.5718 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 214000 TIME(PS) = 448.000 TEMP(K) = 301.70 PRESS = 0.0 - Etot = -15443.8103 EKtot = 3579.7773 EPtot = -19023.5876 - BOND = 30.8766 ANGLE = 28.2878 DIHED = 25.1218 - 1-4 NB = 17.3139 1-4 EEL = -650.3926 VDWAALS = 2776.9932 - EELEC = -21251.7884 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60207.7503 - Density = 0.9853 - DV/DL = -49.3214 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 214000 TIME(PS) = 448.000 TEMP(K) = 301.70 PRESS = 0.0 - Etot = -15443.8103 EKtot = 3579.7773 EPtot = -19023.5876 - BOND = 30.8766 ANGLE = 28.2878 DIHED = 25.1218 - 1-4 NB = 17.3139 1-4 EEL = -650.3926 VDWAALS = 2776.9932 - EELEC = -21251.7884 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60207.7503 - Density = 0.9853 - DV/DL = -49.3214 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 215000 TIME(PS) = 450.000 TEMP(K) = 298.79 PRESS = 0.0 - Etot = -15549.9935 EKtot = 3545.2935 EPtot = -19095.2870 - BOND = 20.4021 ANGLE = 22.5811 DIHED = 20.9060 - 1-4 NB = 13.4684 1-4 EEL = -636.5879 VDWAALS = 2839.6380 - EELEC = -21375.6947 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59946.1247 - Density = 0.9896 - DV/DL = -51.3114 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 215000 TIME(PS) = 450.000 TEMP(K) = 298.79 PRESS = 0.0 - Etot = -15549.9935 EKtot = 3545.2935 EPtot = -19095.2870 - BOND = 20.4021 ANGLE = 22.5811 DIHED = 20.9060 - 1-4 NB = 13.4684 1-4 EEL = -636.5879 VDWAALS = 2839.6380 - EELEC = -21375.6947 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59946.1247 - Density = 0.9896 - DV/DL = -51.3114 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 216000 TIME(PS) = 452.000 TEMP(K) = 298.88 PRESS = 0.0 - Etot = -15517.7246 EKtot = 3546.3359 EPtot = -19064.0605 - BOND = 14.5450 ANGLE = 25.2252 DIHED = 21.2222 - 1-4 NB = 14.4499 1-4 EEL = -638.3286 VDWAALS = 2884.3361 - EELEC = -21385.5104 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60438.9909 - Density = 0.9815 - DV/DL = -49.3635 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 216000 TIME(PS) = 452.000 TEMP(K) = 298.88 PRESS = 0.0 - Etot = -15517.7246 EKtot = 3546.3359 EPtot = -19064.0605 - BOND = 14.5450 ANGLE = 25.2252 DIHED = 21.2222 - 1-4 NB = 14.4499 1-4 EEL = -638.3286 VDWAALS = 2884.3361 - EELEC = -21385.5104 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60438.9909 - Density = 0.9815 - DV/DL = -49.3635 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 217000 TIME(PS) = 454.000 TEMP(K) = 294.72 PRESS = 0.0 - Etot = -15542.4575 EKtot = 3497.0239 EPtot = -19039.4814 - BOND = 25.5540 ANGLE = 25.0640 DIHED = 27.1473 - 1-4 NB = 15.1187 1-4 EEL = -639.4953 VDWAALS = 2936.6150 - EELEC = -21429.4853 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60059.5454 - Density = 0.9877 - DV/DL = -46.1288 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 217000 TIME(PS) = 454.000 TEMP(K) = 294.72 PRESS = 0.0 - Etot = -15542.4575 EKtot = 3497.0239 EPtot = -19039.4814 - BOND = 25.5540 ANGLE = 25.0640 DIHED = 27.1473 - 1-4 NB = 15.1187 1-4 EEL = -639.4953 VDWAALS = 2936.6150 - EELEC = -21429.4853 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60059.5454 - Density = 0.9877 - DV/DL = -46.1288 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 218000 TIME(PS) = 456.000 TEMP(K) = 298.79 PRESS = 0.0 - Etot = -15403.3626 EKtot = 3545.2781 EPtot = -18948.6407 - BOND = 27.1299 ANGLE = 32.1234 DIHED = 20.3906 - 1-4 NB = 13.5135 1-4 EEL = -644.3632 VDWAALS = 2757.6185 - EELEC = -21155.0533 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59909.4202 - Density = 0.9902 - DV/DL = -55.9045 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 218000 TIME(PS) = 456.000 TEMP(K) = 298.79 PRESS = 0.0 - Etot = -15403.3629 EKtot = 3545.2778 EPtot = -18948.6407 - BOND = 27.1299 ANGLE = 32.1234 DIHED = 20.3906 - 1-4 NB = 13.5135 1-4 EEL = -644.3632 VDWAALS = 2757.6185 - EELEC = -21155.0533 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59909.4202 - Density = 0.9902 - DV/DL = -55.9045 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 219000 TIME(PS) = 458.000 TEMP(K) = 300.73 PRESS = 0.0 - Etot = -15514.7774 EKtot = 3568.3440 EPtot = -19083.1214 - BOND = 14.5907 ANGLE = 23.5196 DIHED = 26.0980 - 1-4 NB = 15.8355 1-4 EEL = -641.8075 VDWAALS = 2954.9662 - EELEC = -21476.3238 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59554.6093 - Density = 0.9961 - DV/DL = -52.5711 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 219000 TIME(PS) = 458.000 TEMP(K) = 300.73 PRESS = 0.0 - Etot = -15514.7774 EKtot = 3568.3440 EPtot = -19083.1214 - BOND = 14.5907 ANGLE = 23.5196 DIHED = 26.0980 - 1-4 NB = 15.8355 1-4 EEL = -641.8075 VDWAALS = 2954.9662 - EELEC = -21476.3238 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59554.6093 - Density = 0.9961 - DV/DL = -52.5711 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 220000 TIME(PS) = 460.000 TEMP(K) = 289.34 PRESS = 0.0 - Etot = -15545.6887 EKtot = 3433.1936 EPtot = -18978.8823 - BOND = 20.3278 ANGLE = 29.7008 DIHED = 25.4404 - 1-4 NB = 14.9358 1-4 EEL = -640.8730 VDWAALS = 2791.8910 - EELEC = -21220.3050 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60328.3988 - Density = 0.9833 - DV/DL = -45.9911 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 220000 TIME(PS) = 460.000 TEMP(K) = 289.34 PRESS = 0.0 - Etot = -15545.6887 EKtot = 3433.1936 EPtot = -18978.8823 - BOND = 20.3278 ANGLE = 29.7008 DIHED = 25.4404 - 1-4 NB = 14.9358 1-4 EEL = -640.8730 VDWAALS = 2791.8910 - EELEC = -21220.3050 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60328.3988 - Density = 0.9833 - DV/DL = -45.9911 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 221000 TIME(PS) = 462.000 TEMP(K) = 298.25 PRESS = 0.0 - Etot = -15589.9122 EKtot = 3538.9155 EPtot = -19128.8277 - BOND = 19.3878 ANGLE = 20.4543 DIHED = 18.9848 - 1-4 NB = 15.8049 1-4 EEL = -639.0222 VDWAALS = 2746.0450 - EELEC = -21310.4825 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59701.0629 - Density = 0.9937 - DV/DL = -45.2594 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 221000 TIME(PS) = 462.000 TEMP(K) = 298.25 PRESS = 0.0 - Etot = -15589.9122 EKtot = 3538.9155 EPtot = -19128.8277 - BOND = 19.3878 ANGLE = 20.4543 DIHED = 18.9848 - 1-4 NB = 15.8049 1-4 EEL = -639.0222 VDWAALS = 2746.0450 - EELEC = -21310.4825 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59701.0629 - Density = 0.9937 - DV/DL = -45.2594 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 222000 TIME(PS) = 464.000 TEMP(K) = 301.21 PRESS = 0.0 - Etot = -15482.7330 EKtot = 3574.0576 EPtot = -19056.7906 - BOND = 25.1941 ANGLE = 20.4635 DIHED = 20.3336 - 1-4 NB = 18.0718 1-4 EEL = -637.4930 VDWAALS = 2751.0942 - EELEC = -21254.4548 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60150.2173 - Density = 0.9863 - DV/DL = -45.6917 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 222000 TIME(PS) = 464.000 TEMP(K) = 301.21 PRESS = 0.0 - Etot = -15482.7330 EKtot = 3574.0576 EPtot = -19056.7906 - BOND = 25.1941 ANGLE = 20.4635 DIHED = 20.3336 - 1-4 NB = 18.0718 1-4 EEL = -637.4930 VDWAALS = 2751.0942 - EELEC = -21254.4548 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60150.2173 - Density = 0.9863 - DV/DL = -45.6917 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 223000 TIME(PS) = 466.000 TEMP(K) = 302.16 PRESS = 0.0 - Etot = -15323.0428 EKtot = 3585.2761 EPtot = -18908.3190 - BOND = 30.9024 ANGLE = 29.5299 DIHED = 26.2180 - 1-4 NB = 15.3615 1-4 EEL = -642.1308 VDWAALS = 2780.0792 - EELEC = -21148.2790 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60202.4584 - Density = 0.9854 - DV/DL = -53.1602 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 223000 TIME(PS) = 466.000 TEMP(K) = 302.16 PRESS = 0.0 - Etot = -15323.0428 EKtot = 3585.2761 EPtot = -18908.3190 - BOND = 30.9024 ANGLE = 29.5299 DIHED = 26.2180 - 1-4 NB = 15.3615 1-4 EEL = -642.1308 VDWAALS = 2780.0792 - EELEC = -21148.2790 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60202.4584 - Density = 0.9854 - DV/DL = -53.1602 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 224000 TIME(PS) = 468.000 TEMP(K) = 299.50 PRESS = 0.0 - Etot = -15465.7296 EKtot = 3553.7393 EPtot = -19019.4688 - BOND = 20.6360 ANGLE = 15.5263 DIHED = 17.0349 - 1-4 NB = 16.2256 1-4 EEL = -640.6443 VDWAALS = 2694.6777 - EELEC = -21142.9251 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60236.5387 - Density = 0.9848 - DV/DL = -48.4627 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 224000 TIME(PS) = 468.000 TEMP(K) = 299.50 PRESS = 0.0 - Etot = -15465.7296 EKtot = 3553.7393 EPtot = -19019.4688 - BOND = 20.6360 ANGLE = 15.5263 DIHED = 17.0349 - 1-4 NB = 16.2256 1-4 EEL = -640.6443 VDWAALS = 2694.6777 - EELEC = -21142.9251 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60236.5387 - Density = 0.9848 - DV/DL = -48.4627 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 225000 TIME(PS) = 470.000 TEMP(K) = 291.31 PRESS = 0.0 - Etot = -15655.9960 EKtot = 3456.5657 EPtot = -19112.5617 - BOND = 21.3139 ANGLE = 21.7032 DIHED = 19.8693 - 1-4 NB = 14.2470 1-4 EEL = -637.0802 VDWAALS = 2796.1969 - EELEC = -21348.8118 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60008.5019 - Density = 0.9886 - DV/DL = -43.9656 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 225000 TIME(PS) = 470.000 TEMP(K) = 291.31 PRESS = 0.0 - Etot = -15655.9960 EKtot = 3456.5657 EPtot = -19112.5617 - BOND = 21.3139 ANGLE = 21.7032 DIHED = 19.8693 - 1-4 NB = 14.2470 1-4 EEL = -637.0802 VDWAALS = 2796.1969 - EELEC = -21348.8118 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60008.5019 - Density = 0.9886 - DV/DL = -43.9656 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 226000 TIME(PS) = 472.000 TEMP(K) = 297.40 PRESS = 0.0 - Etot = -15551.5002 EKtot = 3528.8589 EPtot = -19080.3590 - BOND = 26.8605 ANGLE = 20.8117 DIHED = 23.1636 - 1-4 NB = 13.8486 1-4 EEL = -628.6622 VDWAALS = 2625.0769 - EELEC = -21161.4582 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60530.1966 - Density = 0.9801 - DV/DL = -49.3987 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 226000 TIME(PS) = 472.000 TEMP(K) = 297.40 PRESS = 0.0 - Etot = -15551.5002 EKtot = 3528.8589 EPtot = -19080.3590 - BOND = 26.8605 ANGLE = 20.8117 DIHED = 23.1636 - 1-4 NB = 13.8486 1-4 EEL = -628.6622 VDWAALS = 2625.0769 - EELEC = -21161.4582 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60530.1966 - Density = 0.9801 - DV/DL = -49.3987 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 227000 TIME(PS) = 474.000 TEMP(K) = 298.55 PRESS = 0.0 - Etot = -15334.7659 EKtot = 3542.4316 EPtot = -18877.1975 - BOND = 19.5538 ANGLE = 30.9229 DIHED = 20.6208 - 1-4 NB = 14.2048 1-4 EEL = -640.5773 VDWAALS = 2716.3457 - EELEC = -21038.2683 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60856.2689 - Density = 0.9748 - DV/DL = -46.2407 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 227000 TIME(PS) = 474.000 TEMP(K) = 298.55 PRESS = 0.0 - Etot = -15334.7659 EKtot = 3542.4316 EPtot = -18877.1975 - BOND = 19.5538 ANGLE = 30.9229 DIHED = 20.6208 - 1-4 NB = 14.2048 1-4 EEL = -640.5773 VDWAALS = 2716.3457 - EELEC = -21038.2683 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60856.2689 - Density = 0.9748 - DV/DL = -46.2407 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 228000 TIME(PS) = 476.000 TEMP(K) = 297.71 PRESS = 0.0 - Etot = -15502.7213 EKtot = 3532.5391 EPtot = -19035.2604 - BOND = 28.6462 ANGLE = 26.6713 DIHED = 16.8973 - 1-4 NB = 15.4187 1-4 EEL = -639.0882 VDWAALS = 2779.4055 - EELEC = -21263.2111 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60738.1471 - Density = 0.9767 - DV/DL = -49.5295 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 228000 TIME(PS) = 476.000 TEMP(K) = 297.71 PRESS = 0.0 - Etot = -15502.7213 EKtot = 3532.5391 EPtot = -19035.2604 - BOND = 28.6462 ANGLE = 26.6713 DIHED = 16.8973 - 1-4 NB = 15.4187 1-4 EEL = -639.0882 VDWAALS = 2779.4055 - EELEC = -21263.2111 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60738.1471 - Density = 0.9767 - DV/DL = -49.5295 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 229000 TIME(PS) = 478.000 TEMP(K) = 292.53 PRESS = 0.0 - Etot = -15406.6788 EKtot = 3471.0430 EPtot = -18877.7217 - BOND = 28.6820 ANGLE = 20.4115 DIHED = 21.6356 - 1-4 NB = 16.6766 1-4 EEL = -649.1647 VDWAALS = 2771.6003 - EELEC = -21087.5630 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60249.4937 - Density = 0.9846 - DV/DL = -49.2518 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 229000 TIME(PS) = 478.000 TEMP(K) = 292.53 PRESS = 0.0 - Etot = -15406.6788 EKtot = 3471.0430 EPtot = -18877.7217 - BOND = 28.6820 ANGLE = 20.4115 DIHED = 21.6356 - 1-4 NB = 16.6766 1-4 EEL = -649.1647 VDWAALS = 2771.6003 - EELEC = -21087.5630 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60249.4937 - Density = 0.9846 - DV/DL = -49.2518 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 230000 TIME(PS) = 480.000 TEMP(K) = 295.57 PRESS = 0.0 - Etot = -15521.0606 EKtot = 3507.0498 EPtot = -19028.1104 - BOND = 20.6054 ANGLE = 26.4074 DIHED = 17.7241 - 1-4 NB = 14.5574 1-4 EEL = -643.5454 VDWAALS = 2724.1451 - EELEC = -21188.0043 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59923.1206 - Density = 0.9900 - DV/DL = -49.4761 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 230000 TIME(PS) = 480.000 TEMP(K) = 295.57 PRESS = 0.0 - Etot = -15521.0606 EKtot = 3507.0498 EPtot = -19028.1104 - BOND = 20.6054 ANGLE = 26.4074 DIHED = 17.7241 - 1-4 NB = 14.5574 1-4 EEL = -643.5454 VDWAALS = 2724.1451 - EELEC = -21188.0043 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59923.1206 - Density = 0.9900 - DV/DL = -49.4761 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 231000 TIME(PS) = 482.000 TEMP(K) = 297.75 PRESS = 0.0 - Etot = -15495.4343 EKtot = 3532.9814 EPtot = -19028.4158 - BOND = 24.6982 ANGLE = 21.9863 DIHED = 25.4751 - 1-4 NB = 15.2303 1-4 EEL = -638.3821 VDWAALS = 2898.7827 - EELEC = -21376.2062 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59651.7711 - Density = 0.9945 - DV/DL = -49.4209 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 231000 TIME(PS) = 482.000 TEMP(K) = 297.75 PRESS = 0.0 - Etot = -15495.4343 EKtot = 3532.9814 EPtot = -19028.4158 - BOND = 24.6982 ANGLE = 21.9863 DIHED = 25.4751 - 1-4 NB = 15.2303 1-4 EEL = -638.3821 VDWAALS = 2898.7827 - EELEC = -21376.2062 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59651.7711 - Density = 0.9945 - DV/DL = -49.4209 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 232000 TIME(PS) = 484.000 TEMP(K) = 299.28 PRESS = 0.0 - Etot = -15312.9843 EKtot = 3551.0928 EPtot = -18864.0771 - BOND = 28.2436 ANGLE = 24.3265 DIHED = 25.1574 - 1-4 NB = 17.0250 1-4 EEL = -646.0989 VDWAALS = 2735.3955 - EELEC = -21048.1262 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59599.0253 - Density = 0.9954 - DV/DL = -41.2976 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 232000 TIME(PS) = 484.000 TEMP(K) = 299.28 PRESS = 0.0 - Etot = -15312.9843 EKtot = 3551.0928 EPtot = -18864.0771 - BOND = 28.2436 ANGLE = 24.3265 DIHED = 25.1574 - 1-4 NB = 17.0250 1-4 EEL = -646.0989 VDWAALS = 2735.3955 - EELEC = -21048.1262 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59599.0253 - Density = 0.9954 - DV/DL = -41.2976 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 233000 TIME(PS) = 486.000 TEMP(K) = 294.96 PRESS = 0.0 - Etot = -15572.2524 EKtot = 3499.8477 EPtot = -19072.1000 - BOND = 19.5816 ANGLE = 29.1916 DIHED = 24.5172 - 1-4 NB = 16.8810 1-4 EEL = -641.3064 VDWAALS = 2734.1378 - EELEC = -21255.1029 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59899.0353 - Density = 0.9904 - DV/DL = -53.9845 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 233000 TIME(PS) = 486.000 TEMP(K) = 294.96 PRESS = 0.0 - Etot = -15572.2524 EKtot = 3499.8477 EPtot = -19072.1000 - BOND = 19.5816 ANGLE = 29.1916 DIHED = 24.5172 - 1-4 NB = 16.8810 1-4 EEL = -641.3064 VDWAALS = 2734.1378 - EELEC = -21255.1029 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59899.0353 - Density = 0.9904 - DV/DL = -53.9845 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 234000 TIME(PS) = 488.000 TEMP(K) = 293.81 PRESS = 0.0 - Etot = -15446.0577 EKtot = 3486.1973 EPtot = -18932.2550 - BOND = 23.3976 ANGLE = 26.0969 DIHED = 23.1915 - 1-4 NB = 15.5504 1-4 EEL = -636.6025 VDWAALS = 2744.6209 - EELEC = -21128.5097 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59867.2549 - Density = 0.9909 - DV/DL = -55.6760 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 234000 TIME(PS) = 488.000 TEMP(K) = 293.81 PRESS = 0.0 - Etot = -15446.0577 EKtot = 3486.1973 EPtot = -18932.2550 - BOND = 23.3976 ANGLE = 26.0969 DIHED = 23.1915 - 1-4 NB = 15.5504 1-4 EEL = -636.6025 VDWAALS = 2744.6209 - EELEC = -21128.5097 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59867.2549 - Density = 0.9909 - DV/DL = -55.6760 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 235000 TIME(PS) = 490.000 TEMP(K) = 298.45 PRESS = 0.0 - Etot = -15495.7075 EKtot = 3541.2314 EPtot = -19036.9390 - BOND = 29.0447 ANGLE = 35.9916 DIHED = 24.7116 - 1-4 NB = 13.7891 1-4 EEL = -642.8561 VDWAALS = 2802.5183 - EELEC = -21300.1381 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59816.0506 - Density = 0.9918 - DV/DL = -44.8421 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 235000 TIME(PS) = 490.000 TEMP(K) = 298.45 PRESS = 0.0 - Etot = -15495.7075 EKtot = 3541.2314 EPtot = -19036.9390 - BOND = 29.0447 ANGLE = 35.9916 DIHED = 24.7116 - 1-4 NB = 13.7891 1-4 EEL = -642.8561 VDWAALS = 2802.5183 - EELEC = -21300.1381 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59816.0506 - Density = 0.9918 - DV/DL = -44.8421 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 236000 TIME(PS) = 492.000 TEMP(K) = 296.24 PRESS = 0.0 - Etot = -15583.0347 EKtot = 3515.0312 EPtot = -19098.0659 - BOND = 20.2961 ANGLE = 20.5620 DIHED = 37.0383 - 1-4 NB = 15.1831 1-4 EEL = -644.1965 VDWAALS = 2855.9913 - EELEC = -21402.9402 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59726.7591 - Density = 0.9932 - DV/DL = -41.0577 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 236000 TIME(PS) = 492.000 TEMP(K) = 296.24 PRESS = 0.0 - Etot = -15583.0347 EKtot = 3515.0312 EPtot = -19098.0659 - BOND = 20.2961 ANGLE = 20.5620 DIHED = 37.0383 - 1-4 NB = 15.1831 1-4 EEL = -644.1965 VDWAALS = 2855.9913 - EELEC = -21402.9402 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59726.7591 - Density = 0.9932 - DV/DL = -41.0577 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 237000 TIME(PS) = 494.000 TEMP(K) = 291.16 PRESS = 0.0 - Etot = -15655.1493 EKtot = 3454.8040 EPtot = -19109.9533 - BOND = 21.5306 ANGLE = 23.0444 DIHED = 25.6156 - 1-4 NB = 17.3805 1-4 EEL = -640.9642 VDWAALS = 2734.0874 - EELEC = -21290.6475 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59844.1784 - Density = 0.9913 - DV/DL = -48.6428 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 237000 TIME(PS) = 494.000 TEMP(K) = 291.16 PRESS = 0.0 - Etot = -15655.1493 EKtot = 3454.8040 EPtot = -19109.9533 - BOND = 21.5306 ANGLE = 23.0444 DIHED = 25.6156 - 1-4 NB = 17.3805 1-4 EEL = -640.9642 VDWAALS = 2734.0874 - EELEC = -21290.6475 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59844.1784 - Density = 0.9913 - DV/DL = -48.6428 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 238000 TIME(PS) = 496.000 TEMP(K) = 297.58 PRESS = 0.0 - Etot = -15390.7333 EKtot = 3530.9399 EPtot = -18921.6732 - BOND = 18.0265 ANGLE = 36.1100 DIHED = 23.3725 - 1-4 NB = 14.2309 1-4 EEL = -637.1363 VDWAALS = 2815.9929 - EELEC = -21192.2696 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60076.0928 - Density = 0.9875 - DV/DL = -51.5572 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 238000 TIME(PS) = 496.000 TEMP(K) = 297.58 PRESS = 0.0 - Etot = -15390.7333 EKtot = 3530.9399 EPtot = -18921.6732 - BOND = 18.0265 ANGLE = 36.1100 DIHED = 23.3725 - 1-4 NB = 14.2309 1-4 EEL = -637.1363 VDWAALS = 2815.9929 - EELEC = -21192.2696 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60076.0928 - Density = 0.9875 - DV/DL = -51.5572 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 239000 TIME(PS) = 498.000 TEMP(K) = 297.28 PRESS = 0.0 - Etot = -15347.7337 EKtot = 3527.4236 EPtot = -18875.1573 - BOND = 21.9236 ANGLE = 27.3396 DIHED = 28.4701 - 1-4 NB = 16.0496 1-4 EEL = -645.9565 VDWAALS = 2731.0373 - EELEC = -21054.0210 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60311.6127 - Density = 0.9836 - DV/DL = -43.1764 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 239000 TIME(PS) = 498.000 TEMP(K) = 297.28 PRESS = 0.0 - Etot = -15347.7337 EKtot = 3527.4236 EPtot = -18875.1573 - BOND = 21.9236 ANGLE = 27.3396 DIHED = 28.4701 - 1-4 NB = 16.0496 1-4 EEL = -645.9565 VDWAALS = 2731.0373 - EELEC = -21054.0210 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60311.6127 - Density = 0.9836 - DV/DL = -43.1764 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 240000 TIME(PS) = 500.000 TEMP(K) = 299.03 PRESS = 0.0 - Etot = -15408.1982 EKtot = 3548.1431 EPtot = -18956.3413 - BOND = 18.1069 ANGLE = 29.5879 DIHED = 21.2079 - 1-4 NB = 13.2283 1-4 EEL = -640.1665 VDWAALS = 2768.0826 - EELEC = -21166.3883 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59918.3248 - Density = 0.9901 - DV/DL = -46.8207 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 240000 TIME(PS) = 500.000 TEMP(K) = 299.03 PRESS = 0.0 - Etot = -15408.1982 EKtot = 3548.1431 EPtot = -18956.3413 - BOND = 18.1069 ANGLE = 29.5879 DIHED = 21.2079 - 1-4 NB = 13.2283 1-4 EEL = -640.1665 VDWAALS = 2768.0826 - EELEC = -21166.3883 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59918.3248 - Density = 0.9901 - DV/DL = -46.8207 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 241000 TIME(PS) = 502.000 TEMP(K) = 298.66 PRESS = 0.0 - Etot = -15531.9385 EKtot = 3543.7241 EPtot = -19075.6626 - BOND = 26.6766 ANGLE = 18.3568 DIHED = 25.9942 - 1-4 NB = 14.1245 1-4 EEL = -641.4510 VDWAALS = 3003.7037 - EELEC = -21523.0673 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59539.9739 - Density = 0.9964 - DV/DL = -45.3558 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 241000 TIME(PS) = 502.000 TEMP(K) = 298.66 PRESS = 0.0 - Etot = -15531.9385 EKtot = 3543.7241 EPtot = -19075.6626 - BOND = 26.6766 ANGLE = 18.3568 DIHED = 25.9942 - 1-4 NB = 14.1245 1-4 EEL = -641.4510 VDWAALS = 3003.7037 - EELEC = -21523.0673 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59539.9739 - Density = 0.9964 - DV/DL = -45.3558 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 242000 TIME(PS) = 504.000 TEMP(K) = 299.24 PRESS = 0.0 - Etot = -15578.3209 EKtot = 3550.6838 EPtot = -19129.0048 - BOND = 23.3584 ANGLE = 15.3576 DIHED = 24.3171 - 1-4 NB = 16.4632 1-4 EEL = -637.1710 VDWAALS = 2814.1891 - EELEC = -21385.5192 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59616.9734 - Density = 0.9951 - DV/DL = -48.7988 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 242000 TIME(PS) = 504.000 TEMP(K) = 299.24 PRESS = 0.0 - Etot = -15578.3209 EKtot = 3550.6838 EPtot = -19129.0048 - BOND = 23.3584 ANGLE = 15.3576 DIHED = 24.3171 - 1-4 NB = 16.4632 1-4 EEL = -637.1710 VDWAALS = 2814.1891 - EELEC = -21385.5192 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59616.9734 - Density = 0.9951 - DV/DL = -48.7988 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 243000 TIME(PS) = 506.000 TEMP(K) = 295.42 PRESS = 0.0 - Etot = -15548.4218 EKtot = 3505.2654 EPtot = -19053.6872 - BOND = 23.3785 ANGLE = 21.8221 DIHED = 19.8638 - 1-4 NB = 15.2744 1-4 EEL = -641.7288 VDWAALS = 2747.5435 - EELEC = -21239.8407 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59878.2148 - Density = 0.9907 - DV/DL = -51.8786 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 243000 TIME(PS) = 506.000 TEMP(K) = 295.42 PRESS = 0.0 - Etot = -15548.4218 EKtot = 3505.2654 EPtot = -19053.6872 - BOND = 23.3785 ANGLE = 21.8221 DIHED = 19.8638 - 1-4 NB = 15.2744 1-4 EEL = -641.7288 VDWAALS = 2747.5435 - EELEC = -21239.8407 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59878.2148 - Density = 0.9907 - DV/DL = -51.8786 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 244000 TIME(PS) = 508.000 TEMP(K) = 295.41 PRESS = 0.0 - Etot = -15437.1570 EKtot = 3505.1848 EPtot = -18942.3418 - BOND = 35.9421 ANGLE = 22.2540 DIHED = 19.4287 - 1-4 NB = 16.5707 1-4 EEL = -641.9351 VDWAALS = 2767.0755 - EELEC = -21161.6777 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59568.6542 - Density = 0.9959 - DV/DL = -53.3817 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 244000 TIME(PS) = 508.000 TEMP(K) = 295.41 PRESS = 0.0 - Etot = -15437.1570 EKtot = 3505.1848 EPtot = -18942.3418 - BOND = 35.9421 ANGLE = 22.2540 DIHED = 19.4287 - 1-4 NB = 16.5707 1-4 EEL = -641.9351 VDWAALS = 2767.0755 - EELEC = -21161.6777 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59568.6542 - Density = 0.9959 - DV/DL = -53.3817 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 245000 TIME(PS) = 510.000 TEMP(K) = 297.30 PRESS = 0.0 - Etot = -15538.3114 EKtot = 3527.6655 EPtot = -19065.9769 - BOND = 20.3255 ANGLE = 22.7739 DIHED = 26.0794 - 1-4 NB = 13.2831 1-4 EEL = -642.2511 VDWAALS = 2708.5861 - EELEC = -21214.7737 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59112.1577 - Density = 1.0036 - DV/DL = -50.0170 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 245000 TIME(PS) = 510.000 TEMP(K) = 297.30 PRESS = 0.0 - Etot = -15538.3114 EKtot = 3527.6655 EPtot = -19065.9769 - BOND = 20.3255 ANGLE = 22.7739 DIHED = 26.0794 - 1-4 NB = 13.2831 1-4 EEL = -642.2511 VDWAALS = 2708.5861 - EELEC = -21214.7737 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59112.1577 - Density = 1.0036 - DV/DL = -50.0170 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 246000 TIME(PS) = 512.000 TEMP(K) = 300.60 PRESS = 0.0 - Etot = -15389.0594 EKtot = 3566.8228 EPtot = -18955.8822 - BOND = 24.8913 ANGLE = 23.2641 DIHED = 27.1918 - 1-4 NB = 16.0334 1-4 EEL = -638.9185 VDWAALS = 2746.1497 - EELEC = -21154.4940 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59456.6088 - Density = 0.9978 - DV/DL = -44.2009 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 246000 TIME(PS) = 512.000 TEMP(K) = 300.60 PRESS = 0.0 - Etot = -15389.0594 EKtot = 3566.8228 EPtot = -18955.8822 - BOND = 24.8913 ANGLE = 23.2641 DIHED = 27.1918 - 1-4 NB = 16.0334 1-4 EEL = -638.9185 VDWAALS = 2746.1497 - EELEC = -21154.4940 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59456.6088 - Density = 0.9978 - DV/DL = -44.2009 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 247000 TIME(PS) = 514.000 TEMP(K) = 298.68 PRESS = 0.0 - Etot = -15535.9046 EKtot = 3544.0393 EPtot = -19079.9439 - BOND = 24.2173 ANGLE = 34.3877 DIHED = 27.2782 - 1-4 NB = 14.7360 1-4 EEL = -648.3780 VDWAALS = 2842.7361 - EELEC = -21374.9213 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59501.7928 - Density = 0.9970 - DV/DL = -48.4355 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 247000 TIME(PS) = 514.000 TEMP(K) = 298.68 PRESS = 0.0 - Etot = -15535.9046 EKtot = 3544.0393 EPtot = -19079.9439 - BOND = 24.2173 ANGLE = 34.3877 DIHED = 27.2782 - 1-4 NB = 14.7360 1-4 EEL = -648.3780 VDWAALS = 2842.7361 - EELEC = -21374.9213 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59501.7928 - Density = 0.9970 - DV/DL = -48.4355 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 248000 TIME(PS) = 516.000 TEMP(K) = 302.46 PRESS = 0.0 - Etot = -15485.3494 EKtot = 3588.8330 EPtot = -19074.1824 - BOND = 22.9069 ANGLE = 16.7200 DIHED = 24.0356 - 1-4 NB = 15.3981 1-4 EEL = -642.4427 VDWAALS = 2732.9704 - EELEC = -21243.7706 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60225.0031 - Density = 0.9850 - DV/DL = -48.6564 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 248000 TIME(PS) = 516.000 TEMP(K) = 302.46 PRESS = 0.0 - Etot = -15485.3494 EKtot = 3588.8330 EPtot = -19074.1824 - BOND = 22.9069 ANGLE = 16.7200 DIHED = 24.0356 - 1-4 NB = 15.3981 1-4 EEL = -642.4427 VDWAALS = 2732.9704 - EELEC = -21243.7706 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60225.0031 - Density = 0.9850 - DV/DL = -48.6564 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 249000 TIME(PS) = 518.000 TEMP(K) = 290.07 PRESS = 0.0 - Etot = -15580.6471 EKtot = 3441.8726 EPtot = -19022.5196 - BOND = 28.5382 ANGLE = 17.8184 DIHED = 21.8552 - 1-4 NB = 14.6642 1-4 EEL = -634.9543 VDWAALS = 2722.0273 - EELEC = -21192.4686 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60784.0740 - Density = 0.9760 - DV/DL = -48.3481 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 249000 TIME(PS) = 518.000 TEMP(K) = 290.07 PRESS = 0.0 - Etot = -15580.6471 EKtot = 3441.8726 EPtot = -19022.5196 - BOND = 28.5382 ANGLE = 17.8184 DIHED = 21.8552 - 1-4 NB = 14.6642 1-4 EEL = -634.9543 VDWAALS = 2722.0273 - EELEC = -21192.4686 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60784.0740 - Density = 0.9760 - DV/DL = -48.3481 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 297.65 PRESS = 0.0 - Etot = -15398.2711 EKtot = 3531.7927 EPtot = -18930.0638 - BOND = 20.6471 ANGLE = 24.0147 DIHED = 25.8201 - 1-4 NB = 14.5629 1-4 EEL = -631.5326 VDWAALS = 2793.7454 - EELEC = -21177.3213 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60378.6926 - Density = 0.9825 - DV/DL = -52.3695 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 297.65 PRESS = 0.0 - Etot = -15398.2711 EKtot = 3531.7927 EPtot = -18930.0638 - BOND = 20.6471 ANGLE = 24.0147 DIHED = 25.8201 - 1-4 NB = 14.5629 1-4 EEL = -631.5326 VDWAALS = 2793.7454 - EELEC = -21177.3213 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60378.6926 - Density = 0.9825 - DV/DL = -52.3695 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 297.55 PRESS = 0.0 - Etot = -15494.7109 EKtot = 3530.5540 EPtot = -19025.2649 - BOND = 21.6773 ANGLE = 23.7421 DIHED = 23.7843 - 1-4 NB = 15.3472 1-4 EEL = -640.4150 VDWAALS = 2783.8554 - EELEC = -21253.2562 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.4401 - Density = 0.9898 - DV/DL = -48.2756 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.67 PRESS = 0.0 - Etot = 79.6788 EKtot = 43.4968 EPtot = 67.5862 - BOND = 4.0927 ANGLE = 3.9223 DIHED = 3.8637 - 1-4 NB = 1.4790 1-4 EEL = 4.4418 VDWAALS = 67.4327 - EELEC = 107.0036 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 387.2651 - Density = 0.0064 - DV/DL = 3.7261 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 297.55 PRESS = 0.0 - Etot = -15494.7109 EKtot = 3530.5540 EPtot = -19025.2649 - BOND = 21.6773 ANGLE = 23.7421 DIHED = 23.7843 - 1-4 NB = 15.3472 1-4 EEL = -640.4150 VDWAALS = 2783.8554 - EELEC = -21253.2562 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.4401 - Density = 0.9898 - DV/DL = -48.2756 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.67 PRESS = 0.0 - Etot = 79.6788 EKtot = 43.4968 EPtot = 67.5862 - BOND = 4.0927 ANGLE = 3.9223 DIHED = 3.8637 - 1-4 NB = 1.4790 1-4 EEL = 4.4418 VDWAALS = 67.4327 - EELEC = 107.0036 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 387.2651 - Density = 0.0064 - DV/DL = 3.7261 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.67 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -47.7932 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -47.7932 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 251000 TIME(PS) = 522.000 TEMP(K) = 300.74 PRESS = 0.0 - Etot = -15393.7619 EKtot = 3568.4541 EPtot = -18962.2160 - BOND = 23.0271 ANGLE = 25.0708 DIHED = 19.0456 - 1-4 NB = 15.1542 1-4 EEL = -636.0936 VDWAALS = 2747.1743 - EELEC = -21155.5944 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60201.7112 - Density = 0.9854 - DV/DL = -50.0598 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 251000 TIME(PS) = 522.000 TEMP(K) = 300.74 PRESS = 0.0 - Etot = -15393.7619 EKtot = 3568.4541 EPtot = -18962.2160 - BOND = 23.0271 ANGLE = 25.0708 DIHED = 19.0456 - 1-4 NB = 15.1542 1-4 EEL = -636.0936 VDWAALS = 2747.1743 - EELEC = -21155.5944 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60201.7112 - Density = 0.9854 - DV/DL = -50.0598 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 252000 TIME(PS) = 524.000 TEMP(K) = 296.86 PRESS = 0.0 - Etot = -15562.2327 EKtot = 3522.3408 EPtot = -19084.5735 - BOND = 28.0598 ANGLE = 25.6343 DIHED = 20.5126 - 1-4 NB = 17.9949 1-4 EEL = -643.8069 VDWAALS = 2793.0140 - EELEC = -21325.9821 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60591.9325 - Density = 0.9791 - DV/DL = -54.5048 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 252000 TIME(PS) = 524.000 TEMP(K) = 296.86 PRESS = 0.0 - Etot = -15562.2327 EKtot = 3522.3408 EPtot = -19084.5735 - BOND = 28.0598 ANGLE = 25.6343 DIHED = 20.5126 - 1-4 NB = 17.9949 1-4 EEL = -643.8069 VDWAALS = 2793.0140 - EELEC = -21325.9821 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60591.9325 - Density = 0.9791 - DV/DL = -54.5048 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 253000 TIME(PS) = 526.000 TEMP(K) = 301.33 PRESS = 0.0 - Etot = -15329.9702 EKtot = 3575.4500 EPtot = -18905.4202 - BOND = 24.1356 ANGLE = 28.5801 DIHED = 22.2427 - 1-4 NB = 13.5663 1-4 EEL = -635.0875 VDWAALS = 2798.7417 - EELEC = -21157.5991 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60169.7563 - Density = 0.9859 - DV/DL = -49.2410 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 253000 TIME(PS) = 526.000 TEMP(K) = 301.33 PRESS = 0.0 - Etot = -15329.9702 EKtot = 3575.4500 EPtot = -18905.4202 - BOND = 24.1356 ANGLE = 28.5801 DIHED = 22.2427 - 1-4 NB = 13.5663 1-4 EEL = -635.0875 VDWAALS = 2798.7417 - EELEC = -21157.5991 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60169.7563 - Density = 0.9859 - DV/DL = -49.2410 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 254000 TIME(PS) = 528.000 TEMP(K) = 297.78 PRESS = 0.0 - Etot = -15449.2306 EKtot = 3533.3340 EPtot = -18982.5646 - BOND = 15.2714 ANGLE = 21.8402 DIHED = 13.7880 - 1-4 NB = 16.0487 1-4 EEL = -640.3997 VDWAALS = 2752.2243 - EELEC = -21161.3376 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60084.1314 - Density = 0.9873 - DV/DL = -51.9987 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 254000 TIME(PS) = 528.000 TEMP(K) = 297.78 PRESS = 0.0 - Etot = -15449.2306 EKtot = 3533.3340 EPtot = -18982.5646 - BOND = 15.2714 ANGLE = 21.8402 DIHED = 13.7880 - 1-4 NB = 16.0487 1-4 EEL = -640.3997 VDWAALS = 2752.2243 - EELEC = -21161.3376 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60084.1314 - Density = 0.9873 - DV/DL = -51.9987 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 255000 TIME(PS) = 530.000 TEMP(K) = 295.48 PRESS = 0.0 - Etot = -15587.3475 EKtot = 3506.0081 EPtot = -19093.3555 - BOND = 17.3205 ANGLE = 23.4498 DIHED = 24.4218 - 1-4 NB = 15.5736 1-4 EEL = -640.8963 VDWAALS = 2869.7853 - EELEC = -21403.0102 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59752.5362 - Density = 0.9928 - DV/DL = -48.1874 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 255000 TIME(PS) = 530.000 TEMP(K) = 295.48 PRESS = 0.0 - Etot = -15587.3475 EKtot = 3506.0081 EPtot = -19093.3555 - BOND = 17.3205 ANGLE = 23.4498 DIHED = 24.4218 - 1-4 NB = 15.5736 1-4 EEL = -640.8963 VDWAALS = 2869.7853 - EELEC = -21403.0102 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59752.5362 - Density = 0.9928 - DV/DL = -48.1874 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 256000 TIME(PS) = 532.000 TEMP(K) = 303.56 PRESS = 0.0 - Etot = -15418.6419 EKtot = 3601.8889 EPtot = -19020.5308 - BOND = 29.5808 ANGLE = 21.2033 DIHED = 22.9475 - 1-4 NB = 14.4689 1-4 EEL = -636.6710 VDWAALS = 2733.7785 - EELEC = -21205.8387 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59836.5231 - Density = 0.9914 - DV/DL = -46.0850 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 256000 TIME(PS) = 532.000 TEMP(K) = 303.56 PRESS = 0.0 - Etot = -15418.6421 EKtot = 3601.8887 EPtot = -19020.5308 - BOND = 29.5808 ANGLE = 21.2033 DIHED = 22.9475 - 1-4 NB = 14.4689 1-4 EEL = -636.6710 VDWAALS = 2733.7785 - EELEC = -21205.8387 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59836.5231 - Density = 0.9914 - DV/DL = -46.0850 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 257000 TIME(PS) = 534.000 TEMP(K) = 300.86 PRESS = 0.0 - Etot = -15353.4067 EKtot = 3569.8523 EPtot = -18923.2590 - BOND = 20.1869 ANGLE = 17.7060 DIHED = 22.4687 - 1-4 NB = 15.9619 1-4 EEL = -640.0045 VDWAALS = 2745.1002 - EELEC = -21104.6781 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59977.8695 - Density = 0.9891 - DV/DL = -44.3323 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 257000 TIME(PS) = 534.000 TEMP(K) = 300.86 PRESS = 0.0 - Etot = -15353.4067 EKtot = 3569.8523 EPtot = -18923.2590 - BOND = 20.1869 ANGLE = 17.7060 DIHED = 22.4687 - 1-4 NB = 15.9619 1-4 EEL = -640.0045 VDWAALS = 2745.1002 - EELEC = -21104.6781 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59977.8695 - Density = 0.9891 - DV/DL = -44.3323 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 258000 TIME(PS) = 536.000 TEMP(K) = 290.62 PRESS = 0.0 - Etot = -15465.1930 EKtot = 3448.3379 EPtot = -18913.5308 - BOND = 16.6296 ANGLE = 25.0069 DIHED = 18.5449 - 1-4 NB = 16.3488 1-4 EEL = -638.0550 VDWAALS = 2734.2398 - EELEC = -21086.2459 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60122.5857 - Density = 0.9867 - DV/DL = -54.2798 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 258000 TIME(PS) = 536.000 TEMP(K) = 290.62 PRESS = 0.0 - Etot = -15465.1930 EKtot = 3448.3379 EPtot = -18913.5308 - BOND = 16.6296 ANGLE = 25.0069 DIHED = 18.5449 - 1-4 NB = 16.3488 1-4 EEL = -638.0550 VDWAALS = 2734.2398 - EELEC = -21086.2459 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60122.5857 - Density = 0.9867 - DV/DL = -54.2798 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 259000 TIME(PS) = 538.000 TEMP(K) = 302.43 PRESS = 0.0 - Etot = -15326.3233 EKtot = 3588.5054 EPtot = -18914.8287 - BOND = 20.1942 ANGLE = 30.0946 DIHED = 20.3366 - 1-4 NB = 14.6549 1-4 EEL = -639.5885 VDWAALS = 2765.9731 - EELEC = -21126.4935 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60404.3229 - Density = 0.9821 - DV/DL = -46.0123 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 259000 TIME(PS) = 538.000 TEMP(K) = 302.43 PRESS = 0.0 - Etot = -15326.3233 EKtot = 3588.5054 EPtot = -18914.8287 - BOND = 20.1942 ANGLE = 30.0946 DIHED = 20.3366 - 1-4 NB = 14.6549 1-4 EEL = -639.5885 VDWAALS = 2765.9731 - EELEC = -21126.4935 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60404.3229 - Density = 0.9821 - DV/DL = -46.0123 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 260000 TIME(PS) = 540.000 TEMP(K) = 302.93 PRESS = 0.0 - Etot = -15489.1683 EKtot = 3594.3867 EPtot = -19083.5550 - BOND = 19.0113 ANGLE = 18.7765 DIHED = 33.7504 - 1-4 NB = 15.4253 1-4 EEL = -635.0914 VDWAALS = 2756.2671 - EELEC = -21291.6943 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59804.1807 - Density = 0.9920 - DV/DL = -48.1153 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 260000 TIME(PS) = 540.000 TEMP(K) = 302.93 PRESS = 0.0 - Etot = -15489.1683 EKtot = 3594.3867 EPtot = -19083.5550 - BOND = 19.0113 ANGLE = 18.7765 DIHED = 33.7504 - 1-4 NB = 15.4253 1-4 EEL = -635.0914 VDWAALS = 2756.2671 - EELEC = -21291.6943 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59804.1807 - Density = 0.9920 - DV/DL = -48.1153 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 261000 TIME(PS) = 542.000 TEMP(K) = 300.29 PRESS = 0.0 - Etot = -15532.6618 EKtot = 3563.1533 EPtot = -19095.8151 - BOND = 21.0751 ANGLE = 31.6539 DIHED = 21.7965 - 1-4 NB = 13.5481 1-4 EEL = -639.1755 VDWAALS = 2826.2399 - EELEC = -21370.9532 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59974.9736 - Density = 0.9891 - DV/DL = -50.0411 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 261000 TIME(PS) = 542.000 TEMP(K) = 300.29 PRESS = 0.0 - Etot = -15532.6618 EKtot = 3563.1533 EPtot = -19095.8151 - BOND = 21.0751 ANGLE = 31.6539 DIHED = 21.7965 - 1-4 NB = 13.5481 1-4 EEL = -639.1755 VDWAALS = 2826.2399 - EELEC = -21370.9532 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59974.9736 - Density = 0.9891 - DV/DL = -50.0411 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 262000 TIME(PS) = 544.000 TEMP(K) = 301.68 PRESS = 0.0 - Etot = -15388.3910 EKtot = 3579.5957 EPtot = -18967.9867 - BOND = 20.2400 ANGLE = 23.6281 DIHED = 17.6793 - 1-4 NB = 16.1898 1-4 EEL = -643.8489 VDWAALS = 2716.4025 - EELEC = -21118.2774 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61000.7279 - Density = 0.9725 - DV/DL = -47.9356 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 262000 TIME(PS) = 544.000 TEMP(K) = 301.68 PRESS = 0.0 - Etot = -15388.3910 EKtot = 3579.5957 EPtot = -18967.9867 - BOND = 20.2400 ANGLE = 23.6281 DIHED = 17.6793 - 1-4 NB = 16.1898 1-4 EEL = -643.8489 VDWAALS = 2716.4025 - EELEC = -21118.2774 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61000.7279 - Density = 0.9725 - DV/DL = -47.9356 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 263000 TIME(PS) = 546.000 TEMP(K) = 299.89 PRESS = 0.0 - Etot = -15483.3432 EKtot = 3558.3777 EPtot = -19041.7209 - BOND = 22.0552 ANGLE = 21.9975 DIHED = 21.5676 - 1-4 NB = 13.2265 1-4 EEL = -630.2983 VDWAALS = 2841.3188 - EELEC = -21331.5883 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60357.5839 - Density = 0.9829 - DV/DL = -35.2455 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 263000 TIME(PS) = 546.000 TEMP(K) = 299.89 PRESS = 0.0 - Etot = -15483.3432 EKtot = 3558.3777 EPtot = -19041.7209 - BOND = 22.0552 ANGLE = 21.9975 DIHED = 21.5676 - 1-4 NB = 13.2265 1-4 EEL = -630.2983 VDWAALS = 2841.3188 - EELEC = -21331.5883 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60357.5839 - Density = 0.9829 - DV/DL = -35.2455 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 264000 TIME(PS) = 548.000 TEMP(K) = 297.06 PRESS = 0.0 - Etot = -15480.7989 EKtot = 3524.8140 EPtot = -19005.6129 - BOND = 20.4422 ANGLE = 18.9101 DIHED = 22.8125 - 1-4 NB = 14.4716 1-4 EEL = -640.3847 VDWAALS = 2722.1720 - EELEC = -21164.0364 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.6508 - Density = 0.9905 - DV/DL = -51.1115 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 264000 TIME(PS) = 548.000 TEMP(K) = 297.06 PRESS = 0.0 - Etot = -15480.7989 EKtot = 3524.8140 EPtot = -19005.6129 - BOND = 20.4422 ANGLE = 18.9101 DIHED = 22.8125 - 1-4 NB = 14.4716 1-4 EEL = -640.3847 VDWAALS = 2722.1720 - EELEC = -21164.0364 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.6508 - Density = 0.9905 - DV/DL = -51.1115 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 265000 TIME(PS) = 550.000 TEMP(K) = 302.81 PRESS = 0.0 - Etot = -15524.0557 EKtot = 3593.0388 EPtot = -19117.0945 - BOND = 24.7884 ANGLE = 29.5668 DIHED = 21.6912 - 1-4 NB = 15.6419 1-4 EEL = -645.1759 VDWAALS = 2830.0412 - EELEC = -21393.6480 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59789.2222 - Density = 0.9922 - DV/DL = -50.7330 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 265000 TIME(PS) = 550.000 TEMP(K) = 302.81 PRESS = 0.0 - Etot = -15524.0557 EKtot = 3593.0388 EPtot = -19117.0945 - BOND = 24.7884 ANGLE = 29.5668 DIHED = 21.6912 - 1-4 NB = 15.6419 1-4 EEL = -645.1759 VDWAALS = 2830.0412 - EELEC = -21393.6480 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59789.2222 - Density = 0.9922 - DV/DL = -50.7330 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 266000 TIME(PS) = 552.000 TEMP(K) = 294.12 PRESS = 0.0 - Etot = -15490.5107 EKtot = 3489.8870 EPtot = -18980.3976 - BOND = 14.3798 ANGLE = 27.2843 DIHED = 23.1462 - 1-4 NB = 12.9454 1-4 EEL = -635.4034 VDWAALS = 2621.6081 - EELEC = -21044.3581 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60556.6972 - Density = 0.9796 - DV/DL = -47.3901 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 266000 TIME(PS) = 552.000 TEMP(K) = 294.12 PRESS = 0.0 - Etot = -15490.5107 EKtot = 3489.8870 EPtot = -18980.3976 - BOND = 14.3798 ANGLE = 27.2843 DIHED = 23.1462 - 1-4 NB = 12.9454 1-4 EEL = -635.4034 VDWAALS = 2621.6081 - EELEC = -21044.3581 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60556.6972 - Density = 0.9796 - DV/DL = -47.3901 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 267000 TIME(PS) = 554.000 TEMP(K) = 292.74 PRESS = 0.0 - Etot = -15546.4600 EKtot = 3473.4915 EPtot = -19019.9515 - BOND = 23.7961 ANGLE = 27.6171 DIHED = 24.1433 - 1-4 NB = 13.4943 1-4 EEL = -633.3126 VDWAALS = 2687.3273 - EELEC = -21163.0169 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60065.4854 - Density = 0.9876 - DV/DL = -39.8694 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 267000 TIME(PS) = 554.000 TEMP(K) = 292.74 PRESS = 0.0 - Etot = -15546.4600 EKtot = 3473.4915 EPtot = -19019.9515 - BOND = 23.7961 ANGLE = 27.6171 DIHED = 24.1433 - 1-4 NB = 13.4943 1-4 EEL = -633.3126 VDWAALS = 2687.3273 - EELEC = -21163.0169 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60065.4854 - Density = 0.9876 - DV/DL = -39.8694 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 268000 TIME(PS) = 556.000 TEMP(K) = 299.76 PRESS = 0.0 - Etot = -15406.0954 EKtot = 3556.8313 EPtot = -18962.9267 - BOND = 17.8847 ANGLE = 32.8765 DIHED = 20.3161 - 1-4 NB = 16.1679 1-4 EEL = -644.7545 VDWAALS = 2816.5882 - EELEC = -21222.0054 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60599.2855 - Density = 0.9789 - DV/DL = -45.9035 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 268000 TIME(PS) = 556.000 TEMP(K) = 299.76 PRESS = 0.0 - Etot = -15406.0954 EKtot = 3556.8313 EPtot = -18962.9267 - BOND = 17.8847 ANGLE = 32.8765 DIHED = 20.3161 - 1-4 NB = 16.1679 1-4 EEL = -644.7545 VDWAALS = 2816.5882 - EELEC = -21222.0054 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60599.2855 - Density = 0.9789 - DV/DL = -45.9035 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 269000 TIME(PS) = 558.000 TEMP(K) = 296.51 PRESS = 0.0 - Etot = -15495.7023 EKtot = 3518.2708 EPtot = -19013.9730 - BOND = 21.9783 ANGLE = 22.2613 DIHED = 26.9692 - 1-4 NB = 15.1296 1-4 EEL = -642.2241 VDWAALS = 2709.1591 - EELEC = -21167.2466 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60379.4331 - Density = 0.9825 - DV/DL = -42.6109 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 269000 TIME(PS) = 558.000 TEMP(K) = 296.51 PRESS = 0.0 - Etot = -15495.7023 EKtot = 3518.2708 EPtot = -19013.9730 - BOND = 21.9783 ANGLE = 22.2613 DIHED = 26.9692 - 1-4 NB = 15.1296 1-4 EEL = -642.2241 VDWAALS = 2709.1591 - EELEC = -21167.2466 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60379.4331 - Density = 0.9825 - DV/DL = -42.6109 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 270000 TIME(PS) = 560.000 TEMP(K) = 301.44 PRESS = 0.0 - Etot = -15358.9964 EKtot = 3576.7930 EPtot = -18935.7894 - BOND = 16.5028 ANGLE = 20.5412 DIHED = 20.8530 - 1-4 NB = 15.9204 1-4 EEL = -638.3825 VDWAALS = 2780.2686 - EELEC = -21151.4929 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60093.2532 - Density = 0.9872 - DV/DL = -46.1843 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 270000 TIME(PS) = 560.000 TEMP(K) = 301.44 PRESS = 0.0 - Etot = -15358.9964 EKtot = 3576.7930 EPtot = -18935.7894 - BOND = 16.5028 ANGLE = 20.5412 DIHED = 20.8530 - 1-4 NB = 15.9204 1-4 EEL = -638.3825 VDWAALS = 2780.2686 - EELEC = -21151.4929 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60093.2532 - Density = 0.9872 - DV/DL = -46.1843 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 271000 TIME(PS) = 562.000 TEMP(K) = 302.54 PRESS = 0.0 - Etot = -15420.6378 EKtot = 3589.7573 EPtot = -19010.3951 - BOND = 24.4182 ANGLE = 25.5235 DIHED = 22.9651 - 1-4 NB = 15.2479 1-4 EEL = -641.4657 VDWAALS = 2700.0968 - EELEC = -21157.1809 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60171.5085 - Density = 0.9859 - DV/DL = -48.0917 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 271000 TIME(PS) = 562.000 TEMP(K) = 302.54 PRESS = 0.0 - Etot = -15420.6378 EKtot = 3589.7573 EPtot = -19010.3951 - BOND = 24.4182 ANGLE = 25.5235 DIHED = 22.9651 - 1-4 NB = 15.2479 1-4 EEL = -641.4657 VDWAALS = 2700.0968 - EELEC = -21157.1809 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60171.5085 - Density = 0.9859 - DV/DL = -48.0917 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 272000 TIME(PS) = 564.000 TEMP(K) = 296.70 PRESS = 0.0 - Etot = -15416.5618 EKtot = 3520.4927 EPtot = -18937.0545 - BOND = 23.9838 ANGLE = 24.4078 DIHED = 22.7795 - 1-4 NB = 14.4596 1-4 EEL = -634.5864 VDWAALS = 2709.5707 - EELEC = -21097.6694 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60294.2688 - Density = 0.9839 - DV/DL = -43.3159 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 272000 TIME(PS) = 564.000 TEMP(K) = 296.70 PRESS = 0.0 - Etot = -15416.5618 EKtot = 3520.4927 EPtot = -18937.0545 - BOND = 23.9838 ANGLE = 24.4078 DIHED = 22.7795 - 1-4 NB = 14.4596 1-4 EEL = -634.5864 VDWAALS = 2709.5707 - EELEC = -21097.6694 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60294.2688 - Density = 0.9839 - DV/DL = -43.3159 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 273000 TIME(PS) = 566.000 TEMP(K) = 291.83 PRESS = 0.0 - Etot = -15468.9540 EKtot = 3462.6716 EPtot = -18931.6257 - BOND = 24.3493 ANGLE = 30.2091 DIHED = 23.7210 - 1-4 NB = 16.8139 1-4 EEL = -642.5137 VDWAALS = 2620.8389 - EELEC = -21005.0442 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60597.0118 - Density = 0.9790 - DV/DL = -46.8586 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 273000 TIME(PS) = 566.000 TEMP(K) = 291.83 PRESS = 0.0 - Etot = -15468.9540 EKtot = 3462.6716 EPtot = -18931.6257 - BOND = 24.3493 ANGLE = 30.2091 DIHED = 23.7210 - 1-4 NB = 16.8139 1-4 EEL = -642.5137 VDWAALS = 2620.8389 - EELEC = -21005.0442 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60597.0118 - Density = 0.9790 - DV/DL = -46.8586 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 274000 TIME(PS) = 568.000 TEMP(K) = 301.14 PRESS = 0.0 - Etot = -15328.0725 EKtot = 3573.1575 EPtot = -18901.2300 - BOND = 17.9825 ANGLE = 23.4640 DIHED = 24.0530 - 1-4 NB = 19.6602 1-4 EEL = -643.0474 VDWAALS = 2755.8947 - EELEC = -21099.2370 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.3410 - Density = 0.9878 - DV/DL = -49.8822 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 274000 TIME(PS) = 568.000 TEMP(K) = 301.14 PRESS = 0.0 - Etot = -15328.0725 EKtot = 3573.1575 EPtot = -18901.2300 - BOND = 17.9825 ANGLE = 23.4640 DIHED = 24.0530 - 1-4 NB = 19.6602 1-4 EEL = -643.0474 VDWAALS = 2755.8947 - EELEC = -21099.2370 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.3410 - Density = 0.9878 - DV/DL = -49.8822 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 275000 TIME(PS) = 570.000 TEMP(K) = 304.09 PRESS = 0.0 - Etot = -15397.7528 EKtot = 3608.2236 EPtot = -19005.9764 - BOND = 26.4132 ANGLE = 28.0174 DIHED = 30.8803 - 1-4 NB = 15.9923 1-4 EEL = -645.0824 VDWAALS = 2769.3661 - EELEC = -21231.5633 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59625.4810 - Density = 0.9949 - DV/DL = -43.6211 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 275000 TIME(PS) = 570.000 TEMP(K) = 304.09 PRESS = 0.0 - Etot = -15397.7528 EKtot = 3608.2236 EPtot = -19005.9764 - BOND = 26.4132 ANGLE = 28.0174 DIHED = 30.8803 - 1-4 NB = 15.9923 1-4 EEL = -645.0824 VDWAALS = 2769.3661 - EELEC = -21231.5633 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59625.4810 - Density = 0.9949 - DV/DL = -43.6211 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 276000 TIME(PS) = 572.000 TEMP(K) = 298.69 PRESS = 0.0 - Etot = -15451.3448 EKtot = 3544.1587 EPtot = -18995.5035 - BOND = 27.8369 ANGLE = 27.8479 DIHED = 24.0816 - 1-4 NB = 15.0615 1-4 EEL = -633.9065 VDWAALS = 2776.6676 - EELEC = -21233.0925 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59659.9705 - Density = 0.9944 - DV/DL = -44.4902 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 276000 TIME(PS) = 572.000 TEMP(K) = 298.69 PRESS = 0.0 - Etot = -15451.3448 EKtot = 3544.1587 EPtot = -18995.5035 - BOND = 27.8369 ANGLE = 27.8479 DIHED = 24.0816 - 1-4 NB = 15.0615 1-4 EEL = -633.9065 VDWAALS = 2776.6676 - EELEC = -21233.0925 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59659.9705 - Density = 0.9944 - DV/DL = -44.4902 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 277000 TIME(PS) = 574.000 TEMP(K) = 298.24 PRESS = 0.0 - Etot = -15617.0179 EKtot = 3538.8311 EPtot = -19155.8489 - BOND = 29.8876 ANGLE = 20.6924 DIHED = 24.4593 - 1-4 NB = 18.7781 1-4 EEL = -644.9276 VDWAALS = 2946.7850 - EELEC = -21551.5237 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59285.0452 - Density = 1.0006 - DV/DL = -50.6008 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 277000 TIME(PS) = 574.000 TEMP(K) = 298.24 PRESS = 0.0 - Etot = -15617.0179 EKtot = 3538.8311 EPtot = -19155.8489 - BOND = 29.8876 ANGLE = 20.6924 DIHED = 24.4593 - 1-4 NB = 18.7781 1-4 EEL = -644.9276 VDWAALS = 2946.7850 - EELEC = -21551.5237 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59285.0452 - Density = 1.0006 - DV/DL = -50.6008 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 278000 TIME(PS) = 576.000 TEMP(K) = 299.05 PRESS = 0.0 - Etot = -15608.8489 EKtot = 3548.3369 EPtot = -19157.1859 - BOND = 18.4438 ANGLE = 21.3002 DIHED = 19.4248 - 1-4 NB = 16.7308 1-4 EEL = -636.2343 VDWAALS = 2747.8671 - EELEC = -21344.7183 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59477.3427 - Density = 0.9974 - DV/DL = -47.2929 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 278000 TIME(PS) = 576.000 TEMP(K) = 299.05 PRESS = 0.0 - Etot = -15608.8489 EKtot = 3548.3369 EPtot = -19157.1859 - BOND = 18.4438 ANGLE = 21.3002 DIHED = 19.4248 - 1-4 NB = 16.7308 1-4 EEL = -636.2343 VDWAALS = 2747.8671 - EELEC = -21344.7183 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59477.3427 - Density = 0.9974 - DV/DL = -47.2929 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 279000 TIME(PS) = 578.000 TEMP(K) = 298.39 PRESS = 0.0 - Etot = -15455.3135 EKtot = 3540.5359 EPtot = -18995.8494 - BOND = 24.9839 ANGLE = 20.3030 DIHED = 19.7509 - 1-4 NB = 18.2627 1-4 EEL = -649.7711 VDWAALS = 2710.8702 - EELEC = -21140.2490 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59684.5724 - Density = 0.9939 - DV/DL = -51.6475 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 279000 TIME(PS) = 578.000 TEMP(K) = 298.39 PRESS = 0.0 - Etot = -15455.3135 EKtot = 3540.5359 EPtot = -18995.8494 - BOND = 24.9839 ANGLE = 20.3030 DIHED = 19.7509 - 1-4 NB = 18.2627 1-4 EEL = -649.7711 VDWAALS = 2710.8702 - EELEC = -21140.2490 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59684.5724 - Density = 0.9939 - DV/DL = -51.6475 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 280000 TIME(PS) = 580.000 TEMP(K) = 305.14 PRESS = 0.0 - Etot = -15398.7417 EKtot = 3620.6299 EPtot = -19019.3716 - BOND = 22.3017 ANGLE = 31.9949 DIHED = 16.7670 - 1-4 NB = 12.8810 1-4 EEL = -631.9434 VDWAALS = 2813.8972 - EELEC = -21285.2700 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59954.3800 - Density = 0.9895 - DV/DL = -52.2677 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 280000 TIME(PS) = 580.000 TEMP(K) = 305.14 PRESS = 0.0 - Etot = -15398.7417 EKtot = 3620.6299 EPtot = -19019.3716 - BOND = 22.3017 ANGLE = 31.9949 DIHED = 16.7670 - 1-4 NB = 12.8810 1-4 EEL = -631.9434 VDWAALS = 2813.8972 - EELEC = -21285.2700 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59954.3800 - Density = 0.9895 - DV/DL = -52.2677 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 281000 TIME(PS) = 582.000 TEMP(K) = 293.90 PRESS = 0.0 - Etot = -15581.3409 EKtot = 3487.2991 EPtot = -19068.6399 - BOND = 28.0357 ANGLE = 23.7965 DIHED = 15.7427 - 1-4 NB = 15.2380 1-4 EEL = -632.5369 VDWAALS = 2822.5671 - EELEC = -21341.4830 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59907.2000 - Density = 0.9903 - DV/DL = -49.5586 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 281000 TIME(PS) = 582.000 TEMP(K) = 293.90 PRESS = 0.0 - Etot = -15581.3409 EKtot = 3487.2991 EPtot = -19068.6399 - BOND = 28.0357 ANGLE = 23.7965 DIHED = 15.7427 - 1-4 NB = 15.2380 1-4 EEL = -632.5369 VDWAALS = 2822.5671 - EELEC = -21341.4830 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59907.2000 - Density = 0.9903 - DV/DL = -49.5586 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 282000 TIME(PS) = 584.000 TEMP(K) = 296.08 PRESS = 0.0 - Etot = -15534.9801 EKtot = 3513.1230 EPtot = -19048.1031 - BOND = 16.0749 ANGLE = 28.8288 DIHED = 17.1689 - 1-4 NB = 16.0926 1-4 EEL = -639.7905 VDWAALS = 2823.2737 - EELEC = -21309.7514 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60012.1472 - Density = 0.9885 - DV/DL = -48.6146 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 282000 TIME(PS) = 584.000 TEMP(K) = 296.08 PRESS = 0.0 - Etot = -15534.9801 EKtot = 3513.1230 EPtot = -19048.1031 - BOND = 16.0749 ANGLE = 28.8288 DIHED = 17.1689 - 1-4 NB = 16.0926 1-4 EEL = -639.7905 VDWAALS = 2823.2737 - EELEC = -21309.7514 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60012.1472 - Density = 0.9885 - DV/DL = -48.6146 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 283000 TIME(PS) = 586.000 TEMP(K) = 295.61 PRESS = 0.0 - Etot = -15471.7029 EKtot = 3507.5972 EPtot = -18979.3001 - BOND = 21.5957 ANGLE = 23.0898 DIHED = 18.2568 - 1-4 NB = 18.5361 1-4 EEL = -644.6926 VDWAALS = 2778.3696 - EELEC = -21194.4555 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59698.3408 - Density = 0.9937 - DV/DL = -51.7558 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 283000 TIME(PS) = 586.000 TEMP(K) = 295.61 PRESS = 0.0 - Etot = -15471.7029 EKtot = 3507.5972 EPtot = -18979.3001 - BOND = 21.5957 ANGLE = 23.0898 DIHED = 18.2568 - 1-4 NB = 18.5361 1-4 EEL = -644.6926 VDWAALS = 2778.3696 - EELEC = -21194.4555 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59698.3408 - Density = 0.9937 - DV/DL = -51.7558 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 284000 TIME(PS) = 588.000 TEMP(K) = 290.75 PRESS = 0.0 - Etot = -15602.1386 EKtot = 3449.8867 EPtot = -19052.0253 - BOND = 21.9403 ANGLE = 26.7664 DIHED = 16.2990 - 1-4 NB = 18.2992 1-4 EEL = -640.4238 VDWAALS = 2684.6339 - EELEC = -21179.5402 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59878.8638 - Density = 0.9907 - DV/DL = -49.1560 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 284000 TIME(PS) = 588.000 TEMP(K) = 290.75 PRESS = 0.0 - Etot = -15602.1386 EKtot = 3449.8867 EPtot = -19052.0253 - BOND = 21.9403 ANGLE = 26.7664 DIHED = 16.2990 - 1-4 NB = 18.2992 1-4 EEL = -640.4238 VDWAALS = 2684.6339 - EELEC = -21179.5402 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59878.8638 - Density = 0.9907 - DV/DL = -49.1560 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 285000 TIME(PS) = 590.000 TEMP(K) = 302.13 PRESS = 0.0 - Etot = -15382.0971 EKtot = 3584.9612 EPtot = -18967.0583 - BOND = 20.4577 ANGLE = 24.1100 DIHED = 17.9444 - 1-4 NB = 14.0244 1-4 EEL = -640.0845 VDWAALS = 2751.9426 - EELEC = -21155.4530 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.3316 - Density = 0.9889 - DV/DL = -49.8822 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 285000 TIME(PS) = 590.000 TEMP(K) = 302.13 PRESS = 0.0 - Etot = -15382.0971 EKtot = 3584.9612 EPtot = -18967.0583 - BOND = 20.4577 ANGLE = 24.1100 DIHED = 17.9444 - 1-4 NB = 14.0244 1-4 EEL = -640.0845 VDWAALS = 2751.9426 - EELEC = -21155.4530 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.3316 - Density = 0.9889 - DV/DL = -49.8822 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 286000 TIME(PS) = 592.000 TEMP(K) = 302.10 PRESS = 0.0 - Etot = -15338.4661 EKtot = 3584.5542 EPtot = -18923.0203 - BOND = 17.3618 ANGLE = 25.7914 DIHED = 24.9882 - 1-4 NB = 14.4380 1-4 EEL = -640.1777 VDWAALS = 2847.6623 - EELEC = -21213.0843 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60353.7735 - Density = 0.9829 - DV/DL = -46.5606 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 286000 TIME(PS) = 592.000 TEMP(K) = 302.10 PRESS = 0.0 - Etot = -15338.4661 EKtot = 3584.5542 EPtot = -18923.0203 - BOND = 17.3618 ANGLE = 25.7914 DIHED = 24.9882 - 1-4 NB = 14.4380 1-4 EEL = -640.1777 VDWAALS = 2847.6623 - EELEC = -21213.0843 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60353.7735 - Density = 0.9829 - DV/DL = -46.5606 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 287000 TIME(PS) = 594.000 TEMP(K) = 301.07 PRESS = 0.0 - Etot = -15470.7512 EKtot = 3572.4084 EPtot = -19043.1597 - BOND = 19.2025 ANGLE = 25.1722 DIHED = 22.8526 - 1-4 NB = 15.1517 1-4 EEL = -632.3931 VDWAALS = 2805.0886 - EELEC = -21298.2343 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60449.6806 - Density = 0.9814 - DV/DL = -48.4896 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 287000 TIME(PS) = 594.000 TEMP(K) = 301.07 PRESS = 0.0 - Etot = -15470.7512 EKtot = 3572.4084 EPtot = -19043.1597 - BOND = 19.2025 ANGLE = 25.1722 DIHED = 22.8526 - 1-4 NB = 15.1517 1-4 EEL = -632.3931 VDWAALS = 2805.0886 - EELEC = -21298.2343 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60449.6806 - Density = 0.9814 - DV/DL = -48.4896 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 288000 TIME(PS) = 596.000 TEMP(K) = 298.43 PRESS = 0.0 - Etot = -15492.2482 EKtot = 3541.0276 EPtot = -19033.2757 - BOND = 20.3559 ANGLE = 20.8277 DIHED = 27.8460 - 1-4 NB = 15.9900 1-4 EEL = -637.5508 VDWAALS = 2850.6561 - EELEC = -21331.4007 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60285.7848 - Density = 0.9840 - DV/DL = -44.1085 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 288000 TIME(PS) = 596.000 TEMP(K) = 298.43 PRESS = 0.0 - Etot = -15492.2482 EKtot = 3541.0276 EPtot = -19033.2757 - BOND = 20.3559 ANGLE = 20.8277 DIHED = 27.8460 - 1-4 NB = 15.9900 1-4 EEL = -637.5508 VDWAALS = 2850.6561 - EELEC = -21331.4007 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60285.7848 - Density = 0.9840 - DV/DL = -44.1085 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 289000 TIME(PS) = 598.000 TEMP(K) = 292.01 PRESS = 0.0 - Etot = -15520.5697 EKtot = 3464.8281 EPtot = -18985.3978 - BOND = 17.8214 ANGLE = 21.2039 DIHED = 21.7119 - 1-4 NB = 16.3239 1-4 EEL = -641.4340 VDWAALS = 2868.0232 - EELEC = -21289.0480 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.4530 - Density = 0.9827 - DV/DL = -49.9769 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 289000 TIME(PS) = 598.000 TEMP(K) = 292.01 PRESS = 0.0 - Etot = -15520.5697 EKtot = 3464.8281 EPtot = -18985.3978 - BOND = 17.8214 ANGLE = 21.2039 DIHED = 21.7119 - 1-4 NB = 16.3239 1-4 EEL = -641.4340 VDWAALS = 2868.0232 - EELEC = -21289.0480 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.4530 - Density = 0.9827 - DV/DL = -49.9769 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 290000 TIME(PS) = 600.000 TEMP(K) = 293.68 PRESS = 0.0 - Etot = -15553.7036 EKtot = 3484.6814 EPtot = -19038.3850 - BOND = 20.7084 ANGLE = 25.5389 DIHED = 24.8917 - 1-4 NB = 14.5676 1-4 EEL = -639.0725 VDWAALS = 2737.1586 - EELEC = -21222.1777 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60223.1268 - Density = 0.9851 - DV/DL = -45.7431 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 290000 TIME(PS) = 600.000 TEMP(K) = 293.68 PRESS = 0.0 - Etot = -15553.7036 EKtot = 3484.6814 EPtot = -19038.3850 - BOND = 20.7084 ANGLE = 25.5389 DIHED = 24.8917 - 1-4 NB = 14.5676 1-4 EEL = -639.0725 VDWAALS = 2737.1586 - EELEC = -21222.1777 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60223.1268 - Density = 0.9851 - DV/DL = -45.7431 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 291000 TIME(PS) = 602.000 TEMP(K) = 296.85 PRESS = 0.0 - Etot = -15366.3505 EKtot = 3522.3218 EPtot = -18888.6723 - BOND = 25.2839 ANGLE = 23.1696 DIHED = 18.2185 - 1-4 NB = 14.5076 1-4 EEL = -640.9037 VDWAALS = 2682.9319 - EELEC = -21011.8800 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60707.7394 - Density = 0.9772 - DV/DL = -46.5526 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 291000 TIME(PS) = 602.000 TEMP(K) = 296.85 PRESS = 0.0 - Etot = -15366.3505 EKtot = 3522.3218 EPtot = -18888.6723 - BOND = 25.2839 ANGLE = 23.1696 DIHED = 18.2185 - 1-4 NB = 14.5076 1-4 EEL = -640.9037 VDWAALS = 2682.9319 - EELEC = -21011.8800 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60707.7394 - Density = 0.9772 - DV/DL = -46.5526 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 292000 TIME(PS) = 604.000 TEMP(K) = 296.74 PRESS = 0.0 - Etot = -15626.3964 EKtot = 3520.9941 EPtot = -19147.3905 - BOND = 18.4760 ANGLE = 31.2845 DIHED = 14.4461 - 1-4 NB = 17.5745 1-4 EEL = -641.0659 VDWAALS = 2845.0269 - EELEC = -21433.1325 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59665.0873 - Density = 0.9943 - DV/DL = -50.2169 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 292000 TIME(PS) = 604.000 TEMP(K) = 296.74 PRESS = 0.0 - Etot = -15626.3964 EKtot = 3520.9941 EPtot = -19147.3905 - BOND = 18.4760 ANGLE = 31.2845 DIHED = 14.4461 - 1-4 NB = 17.5745 1-4 EEL = -641.0659 VDWAALS = 2845.0269 - EELEC = -21433.1325 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59665.0873 - Density = 0.9943 - DV/DL = -50.2169 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 293000 TIME(PS) = 606.000 TEMP(K) = 295.94 PRESS = 0.0 - Etot = -15571.6287 EKtot = 3511.5161 EPtot = -19083.1448 - BOND = 21.0520 ANGLE = 24.0105 DIHED = 21.1866 - 1-4 NB = 15.0305 1-4 EEL = -636.4243 VDWAALS = 2726.0767 - EELEC = -21254.0767 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59563.8079 - Density = 0.9960 - DV/DL = -48.9931 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 293000 TIME(PS) = 606.000 TEMP(K) = 295.94 PRESS = 0.0 - Etot = -15571.6292 EKtot = 3511.5156 EPtot = -19083.1448 - BOND = 21.0520 ANGLE = 24.0105 DIHED = 21.1866 - 1-4 NB = 15.0305 1-4 EEL = -636.4243 VDWAALS = 2726.0767 - EELEC = -21254.0767 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59563.8079 - Density = 0.9960 - DV/DL = -48.9931 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 294000 TIME(PS) = 608.000 TEMP(K) = 290.73 PRESS = 0.0 - Etot = -15417.7961 EKtot = 3449.6321 EPtot = -18867.4282 - BOND = 35.2792 ANGLE = 29.8868 DIHED = 18.6541 - 1-4 NB = 13.9753 1-4 EEL = -634.3921 VDWAALS = 2771.1902 - EELEC = -21102.0216 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59786.8559 - Density = 0.9922 - DV/DL = -53.0377 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 294000 TIME(PS) = 608.000 TEMP(K) = 290.73 PRESS = 0.0 - Etot = -15417.7961 EKtot = 3449.6321 EPtot = -18867.4282 - BOND = 35.2792 ANGLE = 29.8868 DIHED = 18.6541 - 1-4 NB = 13.9753 1-4 EEL = -634.3921 VDWAALS = 2771.1902 - EELEC = -21102.0216 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59786.8559 - Density = 0.9922 - DV/DL = -53.0377 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 295000 TIME(PS) = 610.000 TEMP(K) = 295.25 PRESS = 0.0 - Etot = -15562.7180 EKtot = 3503.2788 EPtot = -19065.9968 - BOND = 23.5549 ANGLE = 22.7989 DIHED = 19.7684 - 1-4 NB = 16.3102 1-4 EEL = -638.4884 VDWAALS = 2770.0601 - EELEC = -21280.0010 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59928.1753 - Density = 0.9899 - DV/DL = -46.6760 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 295000 TIME(PS) = 610.000 TEMP(K) = 295.25 PRESS = 0.0 - Etot = -15562.7180 EKtot = 3503.2788 EPtot = -19065.9968 - BOND = 23.5549 ANGLE = 22.7989 DIHED = 19.7684 - 1-4 NB = 16.3102 1-4 EEL = -638.4884 VDWAALS = 2770.0601 - EELEC = -21280.0010 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59928.1753 - Density = 0.9899 - DV/DL = -46.6760 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 296000 TIME(PS) = 612.000 TEMP(K) = 296.27 PRESS = 0.0 - Etot = -15464.8766 EKtot = 3515.4355 EPtot = -18980.3122 - BOND = 21.1798 ANGLE = 28.0685 DIHED = 22.8967 - 1-4 NB = 17.8969 1-4 EEL = -645.8481 VDWAALS = 2813.6589 - EELEC = -21238.1649 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60589.2955 - Density = 0.9791 - DV/DL = -45.1983 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 296000 TIME(PS) = 612.000 TEMP(K) = 296.27 PRESS = 0.0 - Etot = -15464.8766 EKtot = 3515.4355 EPtot = -18980.3122 - BOND = 21.1798 ANGLE = 28.0685 DIHED = 22.8967 - 1-4 NB = 17.8969 1-4 EEL = -645.8481 VDWAALS = 2813.6589 - EELEC = -21238.1649 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60589.2955 - Density = 0.9791 - DV/DL = -45.1983 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 297000 TIME(PS) = 614.000 TEMP(K) = 302.20 PRESS = 0.0 - Etot = -15390.7318 EKtot = 3585.7104 EPtot = -18976.4422 - BOND = 17.5427 ANGLE = 21.3754 DIHED = 23.8604 - 1-4 NB = 16.1268 1-4 EEL = -641.8286 VDWAALS = 2680.8594 - EELEC = -21094.3783 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60536.4952 - Density = 0.9800 - DV/DL = -48.0274 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 297000 TIME(PS) = 614.000 TEMP(K) = 302.20 PRESS = 0.0 - Etot = -15390.7318 EKtot = 3585.7104 EPtot = -18976.4422 - BOND = 17.5427 ANGLE = 21.3754 DIHED = 23.8604 - 1-4 NB = 16.1268 1-4 EEL = -641.8286 VDWAALS = 2680.8594 - EELEC = -21094.3783 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60536.4952 - Density = 0.9800 - DV/DL = -48.0274 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 298000 TIME(PS) = 616.000 TEMP(K) = 294.99 PRESS = 0.0 - Etot = -15527.3430 EKtot = 3500.2263 EPtot = -19027.5694 - BOND = 20.3245 ANGLE = 30.3739 DIHED = 23.9174 - 1-4 NB = 16.6907 1-4 EEL = -639.6718 VDWAALS = 2790.0295 - EELEC = -21269.2335 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60310.5110 - Density = 0.9836 - DV/DL = -55.8989 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 298000 TIME(PS) = 616.000 TEMP(K) = 294.99 PRESS = 0.0 - Etot = -15527.3430 EKtot = 3500.2263 EPtot = -19027.5694 - BOND = 20.3245 ANGLE = 30.3739 DIHED = 23.9174 - 1-4 NB = 16.6907 1-4 EEL = -639.6718 VDWAALS = 2790.0295 - EELEC = -21269.2335 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60310.5110 - Density = 0.9836 - DV/DL = -55.8989 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 299000 TIME(PS) = 618.000 TEMP(K) = 305.34 PRESS = 0.0 - Etot = -15407.7792 EKtot = 3622.9927 EPtot = -19030.7719 - BOND = 24.0516 ANGLE = 22.7508 DIHED = 20.5253 - 1-4 NB = 14.7918 1-4 EEL = -627.4717 VDWAALS = 2781.7723 - EELEC = -21267.1920 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60186.7843 - Density = 0.9857 - DV/DL = -46.4529 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 299000 TIME(PS) = 618.000 TEMP(K) = 305.34 PRESS = 0.0 - Etot = -15407.7792 EKtot = 3622.9927 EPtot = -19030.7719 - BOND = 24.0516 ANGLE = 22.7508 DIHED = 20.5253 - 1-4 NB = 14.7918 1-4 EEL = -627.4717 VDWAALS = 2781.7723 - EELEC = -21267.1920 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60186.7843 - Density = 0.9857 - DV/DL = -46.4529 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 307.13 PRESS = 0.0 - Etot = -15220.0797 EKtot = 3644.2590 EPtot = -18864.3387 - BOND = 26.1253 ANGLE = 32.3781 DIHED = 26.1467 - 1-4 NB = 17.4048 1-4 EEL = -647.6485 VDWAALS = 2696.3017 - EELEC = -21015.0468 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60725.0006 - Density = 0.9769 - DV/DL = -48.9731 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 307.13 PRESS = 0.0 - Etot = -15220.0797 EKtot = 3644.2590 EPtot = -18864.3387 - BOND = 26.1253 ANGLE = 32.3781 DIHED = 26.1467 - 1-4 NB = 17.4048 1-4 EEL = -647.6485 VDWAALS = 2696.3017 - EELEC = -21015.0468 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60725.0006 - Density = 0.9769 - DV/DL = -48.9731 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 297.95 PRESS = 0.0 - Etot = -15463.3519 EKtot = 3535.2958 EPtot = -18998.6477 - BOND = 21.5341 ANGLE = 24.3284 DIHED = 22.1314 - 1-4 NB = 15.5634 1-4 EEL = -639.3246 VDWAALS = 2774.4744 - EELEC = -21217.3548 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60096.7780 - Density = 0.9872 - DV/DL = -48.6996 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.90 PRESS = 0.0 - Etot = 85.5569 EKtot = 46.2265 EPtot = 69.1916 - BOND = 4.1732 ANGLE = 3.8766 DIHED = 3.8051 - 1-4 NB = 1.4345 1-4 EEL = 4.2518 VDWAALS = 66.7204 - EELEC = 109.1755 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 366.8167 - Density = 0.0060 - DV/DL = 3.6666 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 297.95 PRESS = 0.0 - Etot = -15463.3519 EKtot = 3535.2958 EPtot = -18998.6477 - BOND = 21.5341 ANGLE = 24.3284 DIHED = 22.1314 - 1-4 NB = 15.5634 1-4 EEL = -639.3246 VDWAALS = 2774.4744 - EELEC = -21217.3548 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60096.7780 - Density = 0.9872 - DV/DL = -48.6996 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.90 PRESS = 0.0 - Etot = 85.5569 EKtot = 46.2265 EPtot = 69.1916 - BOND = 4.1732 ANGLE = 3.8766 DIHED = 3.8051 - 1-4 NB = 1.4345 1-4 EEL = 4.2518 VDWAALS = 66.7204 - EELEC = 109.1755 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 366.8167 - Density = 0.0060 - DV/DL = 3.6666 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.90 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -48.2138 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -48.2138 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 301000 TIME(PS) = 622.000 TEMP(K) = 296.12 PRESS = 0.0 - Etot = -15487.2711 EKtot = 3513.5830 EPtot = -19000.8541 - BOND = 17.7140 ANGLE = 26.5671 DIHED = 23.2720 - 1-4 NB = 16.8694 1-4 EEL = -640.0244 VDWAALS = 2702.2501 - EELEC = -21147.5025 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60895.7073 - Density = 0.9742 - DV/DL = -50.3398 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 301000 TIME(PS) = 622.000 TEMP(K) = 296.12 PRESS = 0.0 - Etot = -15487.2711 EKtot = 3513.5830 EPtot = -19000.8541 - BOND = 17.7140 ANGLE = 26.5671 DIHED = 23.2720 - 1-4 NB = 16.8694 1-4 EEL = -640.0244 VDWAALS = 2702.2501 - EELEC = -21147.5025 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60895.7073 - Density = 0.9742 - DV/DL = -50.3398 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 302000 TIME(PS) = 624.000 TEMP(K) = 304.17 PRESS = 0.0 - Etot = -15409.8252 EKtot = 3609.1079 EPtot = -19018.9331 - BOND = 20.8142 ANGLE = 20.5039 DIHED = 23.2877 - 1-4 NB = 17.2588 1-4 EEL = -640.7706 VDWAALS = 2784.9065 - EELEC = -21244.9336 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60356.9378 - Density = 0.9829 - DV/DL = -50.5519 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 302000 TIME(PS) = 624.000 TEMP(K) = 304.17 PRESS = 0.0 - Etot = -15409.8249 EKtot = 3609.1082 EPtot = -19018.9331 - BOND = 20.8142 ANGLE = 20.5039 DIHED = 23.2877 - 1-4 NB = 17.2588 1-4 EEL = -640.7706 VDWAALS = 2784.9065 - EELEC = -21244.9336 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60356.9378 - Density = 0.9829 - DV/DL = -50.5519 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 303000 TIME(PS) = 626.000 TEMP(K) = 300.43 PRESS = 0.0 - Etot = -15471.4022 EKtot = 3564.7319 EPtot = -19036.1341 - BOND = 15.5292 ANGLE = 23.5440 DIHED = 21.5593 - 1-4 NB = 16.1972 1-4 EEL = -639.3652 VDWAALS = 2712.3721 - EELEC = -21185.9708 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59974.5407 - Density = 0.9891 - DV/DL = -53.6314 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 303000 TIME(PS) = 626.000 TEMP(K) = 300.43 PRESS = 0.0 - Etot = -15471.4022 EKtot = 3564.7319 EPtot = -19036.1341 - BOND = 15.5292 ANGLE = 23.5440 DIHED = 21.5593 - 1-4 NB = 16.1972 1-4 EEL = -639.3652 VDWAALS = 2712.3721 - EELEC = -21185.9708 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59974.5407 - Density = 0.9891 - DV/DL = -53.6314 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 304000 TIME(PS) = 628.000 TEMP(K) = 291.62 PRESS = 0.0 - Etot = -15511.0075 EKtot = 3460.2671 EPtot = -18971.2746 - BOND = 18.7556 ANGLE = 20.1888 DIHED = 17.6768 - 1-4 NB = 14.3554 1-4 EEL = -630.3444 VDWAALS = 2726.0662 - EELEC = -21137.9731 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60228.2470 - Density = 0.9850 - DV/DL = -52.9824 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 304000 TIME(PS) = 628.000 TEMP(K) = 291.62 PRESS = 0.0 - Etot = -15511.0075 EKtot = 3460.2671 EPtot = -18971.2746 - BOND = 18.7556 ANGLE = 20.1888 DIHED = 17.6768 - 1-4 NB = 14.3554 1-4 EEL = -630.3444 VDWAALS = 2726.0662 - EELEC = -21137.9731 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60228.2470 - Density = 0.9850 - DV/DL = -52.9824 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 305000 TIME(PS) = 630.000 TEMP(K) = 295.00 PRESS = 0.0 - Etot = -15513.1997 EKtot = 3500.2957 EPtot = -19013.4954 - BOND = 23.1934 ANGLE = 22.0167 DIHED = 25.6224 - 1-4 NB = 15.5254 1-4 EEL = -637.9607 VDWAALS = 2754.5867 - EELEC = -21216.4792 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60173.6268 - Density = 0.9859 - DV/DL = -46.6119 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 305000 TIME(PS) = 630.000 TEMP(K) = 295.00 PRESS = 0.0 - Etot = -15513.1997 EKtot = 3500.2957 EPtot = -19013.4954 - BOND = 23.1934 ANGLE = 22.0167 DIHED = 25.6224 - 1-4 NB = 15.5254 1-4 EEL = -637.9607 VDWAALS = 2754.5867 - EELEC = -21216.4792 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60173.6268 - Density = 0.9859 - DV/DL = -46.6119 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 306000 TIME(PS) = 632.000 TEMP(K) = 294.27 PRESS = 0.0 - Etot = -15561.1916 EKtot = 3491.6875 EPtot = -19052.8791 - BOND = 15.1926 ANGLE = 29.2016 DIHED = 16.2455 - 1-4 NB = 13.7956 1-4 EEL = -634.7051 VDWAALS = 2751.7284 - EELEC = -21244.3376 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59646.4838 - Density = 0.9946 - DV/DL = -51.6337 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 306000 TIME(PS) = 632.000 TEMP(K) = 294.27 PRESS = 0.0 - Etot = -15561.1916 EKtot = 3491.6875 EPtot = -19052.8791 - BOND = 15.1926 ANGLE = 29.2016 DIHED = 16.2455 - 1-4 NB = 13.7956 1-4 EEL = -634.7051 VDWAALS = 2751.7284 - EELEC = -21244.3376 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59646.4838 - Density = 0.9946 - DV/DL = -51.6337 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 307000 TIME(PS) = 634.000 TEMP(K) = 298.18 PRESS = 0.0 - Etot = -15500.2328 EKtot = 3538.0496 EPtot = -19038.2824 - BOND = 23.3456 ANGLE = 21.7479 DIHED = 23.2825 - 1-4 NB = 13.6814 1-4 EEL = -632.1569 VDWAALS = 2823.2221 - EELEC = -21311.4050 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59723.6398 - Density = 0.9933 - DV/DL = -48.0839 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 307000 TIME(PS) = 634.000 TEMP(K) = 298.18 PRESS = 0.0 - Etot = -15500.2328 EKtot = 3538.0496 EPtot = -19038.2824 - BOND = 23.3456 ANGLE = 21.7479 DIHED = 23.2825 - 1-4 NB = 13.6814 1-4 EEL = -632.1569 VDWAALS = 2823.2221 - EELEC = -21311.4050 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59723.6398 - Density = 0.9933 - DV/DL = -48.0839 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 308000 TIME(PS) = 636.000 TEMP(K) = 297.73 PRESS = 0.0 - Etot = -15473.4149 EKtot = 3532.7544 EPtot = -19006.1693 - BOND = 24.1329 ANGLE = 29.0885 DIHED = 25.5791 - 1-4 NB = 15.2886 1-4 EEL = -635.4122 VDWAALS = 2696.4701 - EELEC = -21161.3164 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59479.6316 - Density = 0.9974 - DV/DL = -50.1381 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 308000 TIME(PS) = 636.000 TEMP(K) = 297.73 PRESS = 0.0 - Etot = -15473.4149 EKtot = 3532.7544 EPtot = -19006.1693 - BOND = 24.1329 ANGLE = 29.0885 DIHED = 25.5791 - 1-4 NB = 15.2886 1-4 EEL = -635.4122 VDWAALS = 2696.4701 - EELEC = -21161.3164 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59479.6316 - Density = 0.9974 - DV/DL = -50.1381 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 309000 TIME(PS) = 638.000 TEMP(K) = 294.02 PRESS = 0.0 - Etot = -15555.3664 EKtot = 3488.6438 EPtot = -19044.0102 - BOND = 19.4068 ANGLE = 22.7720 DIHED = 20.9733 - 1-4 NB = 15.2749 1-4 EEL = -630.1429 VDWAALS = 2832.1080 - EELEC = -21324.4023 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59402.0136 - Density = 0.9987 - DV/DL = -42.8573 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 309000 TIME(PS) = 638.000 TEMP(K) = 294.02 PRESS = 0.0 - Etot = -15555.3664 EKtot = 3488.6438 EPtot = -19044.0102 - BOND = 19.4068 ANGLE = 22.7720 DIHED = 20.9733 - 1-4 NB = 15.2749 1-4 EEL = -630.1429 VDWAALS = 2832.1080 - EELEC = -21324.4023 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59402.0136 - Density = 0.9987 - DV/DL = -42.8573 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 310000 TIME(PS) = 640.000 TEMP(K) = 293.81 PRESS = 0.0 - Etot = -15553.6796 EKtot = 3486.2183 EPtot = -19039.8978 - BOND = 33.7222 ANGLE = 19.5655 DIHED = 30.1058 - 1-4 NB = 19.7339 1-4 EEL = -652.5323 VDWAALS = 2717.7394 - EELEC = -21208.2323 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59444.1904 - Density = 0.9980 - DV/DL = -51.9883 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 310000 TIME(PS) = 640.000 TEMP(K) = 293.81 PRESS = 0.0 - Etot = -15553.6796 EKtot = 3486.2183 EPtot = -19039.8978 - BOND = 33.7222 ANGLE = 19.5655 DIHED = 30.1058 - 1-4 NB = 19.7339 1-4 EEL = -652.5323 VDWAALS = 2717.7394 - EELEC = -21208.2323 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59444.1904 - Density = 0.9980 - DV/DL = -51.9883 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 311000 TIME(PS) = 642.000 TEMP(K) = 296.08 PRESS = 0.0 - Etot = -15577.0370 EKtot = 3513.0952 EPtot = -19090.1323 - BOND = 21.2842 ANGLE = 19.8736 DIHED = 25.8430 - 1-4 NB = 15.0144 1-4 EEL = -637.7231 VDWAALS = 2816.4721 - EELEC = -21350.8964 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59833.9305 - Density = 0.9915 - DV/DL = -46.6871 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 311000 TIME(PS) = 642.000 TEMP(K) = 296.08 PRESS = 0.0 - Etot = -15577.0370 EKtot = 3513.0952 EPtot = -19090.1323 - BOND = 21.2842 ANGLE = 19.8736 DIHED = 25.8430 - 1-4 NB = 15.0144 1-4 EEL = -637.7231 VDWAALS = 2816.4721 - EELEC = -21350.8964 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59833.9305 - Density = 0.9915 - DV/DL = -46.6871 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 312000 TIME(PS) = 644.000 TEMP(K) = 301.94 PRESS = 0.0 - Etot = -15540.8916 EKtot = 3582.7146 EPtot = -19123.6062 - BOND = 21.4709 ANGLE = 21.7037 DIHED = 28.2254 - 1-4 NB = 14.9528 1-4 EEL = -631.8325 VDWAALS = 2766.3036 - EELEC = -21344.4302 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59752.2957 - Density = 0.9928 - DV/DL = -48.7601 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 312000 TIME(PS) = 644.000 TEMP(K) = 301.94 PRESS = 0.0 - Etot = -15540.8916 EKtot = 3582.7146 EPtot = -19123.6062 - BOND = 21.4709 ANGLE = 21.7037 DIHED = 28.2254 - 1-4 NB = 14.9528 1-4 EEL = -631.8325 VDWAALS = 2766.3036 - EELEC = -21344.4302 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59752.2957 - Density = 0.9928 - DV/DL = -48.7601 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 313000 TIME(PS) = 646.000 TEMP(K) = 293.11 PRESS = 0.0 - Etot = -15553.0839 EKtot = 3477.9094 EPtot = -19030.9933 - BOND = 22.3667 ANGLE = 25.6178 DIHED = 20.9457 - 1-4 NB = 16.2870 1-4 EEL = -640.3042 VDWAALS = 2918.5727 - EELEC = -21394.4789 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59983.0941 - Density = 0.9890 - DV/DL = -52.5260 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 313000 TIME(PS) = 646.000 TEMP(K) = 293.11 PRESS = 0.0 - Etot = -15553.0839 EKtot = 3477.9094 EPtot = -19030.9933 - BOND = 22.3667 ANGLE = 25.6178 DIHED = 20.9457 - 1-4 NB = 16.2870 1-4 EEL = -640.3042 VDWAALS = 2918.5727 - EELEC = -21394.4789 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59983.0941 - Density = 0.9890 - DV/DL = -52.5260 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 314000 TIME(PS) = 648.000 TEMP(K) = 296.09 PRESS = 0.0 - Etot = -15425.6871 EKtot = 3513.3157 EPtot = -18939.0027 - BOND = 19.6560 ANGLE = 26.6520 DIHED = 18.2848 - 1-4 NB = 14.4157 1-4 EEL = -630.3038 VDWAALS = 2693.5608 - EELEC = -21081.2683 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60328.6925 - Density = 0.9833 - DV/DL = -53.3026 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 314000 TIME(PS) = 648.000 TEMP(K) = 296.09 PRESS = 0.0 - Etot = -15425.6871 EKtot = 3513.3157 EPtot = -18939.0027 - BOND = 19.6560 ANGLE = 26.6520 DIHED = 18.2848 - 1-4 NB = 14.4157 1-4 EEL = -630.3038 VDWAALS = 2693.5608 - EELEC = -21081.2683 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60328.6925 - Density = 0.9833 - DV/DL = -53.3026 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 315000 TIME(PS) = 650.000 TEMP(K) = 295.52 PRESS = 0.0 - Etot = -15604.8922 EKtot = 3506.4995 EPtot = -19111.3917 - BOND = 20.3465 ANGLE = 21.2317 DIHED = 23.3720 - 1-4 NB = 17.6771 1-4 EEL = -644.9888 VDWAALS = 2787.5158 - EELEC = -21336.5461 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59819.7499 - Density = 0.9917 - DV/DL = -46.8262 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 315000 TIME(PS) = 650.000 TEMP(K) = 295.52 PRESS = 0.0 - Etot = -15604.8922 EKtot = 3506.4995 EPtot = -19111.3917 - BOND = 20.3465 ANGLE = 21.2317 DIHED = 23.3720 - 1-4 NB = 17.6771 1-4 EEL = -644.9888 VDWAALS = 2787.5158 - EELEC = -21336.5461 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59819.7499 - Density = 0.9917 - DV/DL = -46.8262 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 316000 TIME(PS) = 652.000 TEMP(K) = 300.15 PRESS = 0.0 - Etot = -15398.6842 EKtot = 3561.4026 EPtot = -18960.0868 - BOND = 31.7843 ANGLE = 22.9977 DIHED = 13.7361 - 1-4 NB = 13.1239 1-4 EEL = -631.0125 VDWAALS = 2873.8426 - EELEC = -21284.5588 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60181.0850 - Density = 0.9857 - DV/DL = -49.9779 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 316000 TIME(PS) = 652.000 TEMP(K) = 300.15 PRESS = 0.0 - Etot = -15398.6844 EKtot = 3561.4023 EPtot = -18960.0868 - BOND = 31.7843 ANGLE = 22.9977 DIHED = 13.7361 - 1-4 NB = 13.1239 1-4 EEL = -631.0125 VDWAALS = 2873.8426 - EELEC = -21284.5588 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60181.0850 - Density = 0.9857 - DV/DL = -49.9779 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 317000 TIME(PS) = 654.000 TEMP(K) = 298.35 PRESS = 0.0 - Etot = -15345.6659 EKtot = 3540.1108 EPtot = -18885.7768 - BOND = 19.2105 ANGLE = 24.5431 DIHED = 22.3248 - 1-4 NB = 16.2223 1-4 EEL = -636.3859 VDWAALS = 2799.6959 - EELEC = -21131.3874 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60032.8323 - Density = 0.9882 - DV/DL = -47.7163 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 317000 TIME(PS) = 654.000 TEMP(K) = 298.35 PRESS = 0.0 - Etot = -15345.6659 EKtot = 3540.1108 EPtot = -18885.7768 - BOND = 19.2105 ANGLE = 24.5431 DIHED = 22.3248 - 1-4 NB = 16.2223 1-4 EEL = -636.3859 VDWAALS = 2799.6959 - EELEC = -21131.3874 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60032.8323 - Density = 0.9882 - DV/DL = -47.7163 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 318000 TIME(PS) = 656.000 TEMP(K) = 293.03 PRESS = 0.0 - Etot = -15510.1727 EKtot = 3476.9578 EPtot = -18987.1305 - BOND = 28.4104 ANGLE = 25.2303 DIHED = 20.5737 - 1-4 NB = 14.2685 1-4 EEL = -638.0043 VDWAALS = 2713.3969 - EELEC = -21151.0061 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60062.3395 - Density = 0.9877 - DV/DL = -53.7919 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 318000 TIME(PS) = 656.000 TEMP(K) = 293.03 PRESS = 0.0 - Etot = -15510.1727 EKtot = 3476.9578 EPtot = -18987.1305 - BOND = 28.4104 ANGLE = 25.2303 DIHED = 20.5737 - 1-4 NB = 14.2685 1-4 EEL = -638.0043 VDWAALS = 2713.3969 - EELEC = -21151.0061 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60062.3395 - Density = 0.9877 - DV/DL = -53.7919 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 319000 TIME(PS) = 658.000 TEMP(K) = 301.19 PRESS = 0.0 - Etot = -15509.7729 EKtot = 3573.8206 EPtot = -19083.5935 - BOND = 22.3905 ANGLE = 20.1084 DIHED = 27.0741 - 1-4 NB = 14.7605 1-4 EEL = -643.1075 VDWAALS = 2871.0041 - EELEC = -21395.8236 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59691.4604 - Density = 0.9938 - DV/DL = -48.9979 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 319000 TIME(PS) = 658.000 TEMP(K) = 301.19 PRESS = 0.0 - Etot = -15509.7729 EKtot = 3573.8206 EPtot = -19083.5935 - BOND = 22.3905 ANGLE = 20.1084 DIHED = 27.0741 - 1-4 NB = 14.7605 1-4 EEL = -643.1075 VDWAALS = 2871.0041 - EELEC = -21395.8236 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59691.4604 - Density = 0.9938 - DV/DL = -48.9979 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 320000 TIME(PS) = 660.000 TEMP(K) = 299.24 PRESS = 0.0 - Etot = -15420.2224 EKtot = 3550.6558 EPtot = -18970.8782 - BOND = 21.3831 ANGLE = 24.7866 DIHED = 16.7696 - 1-4 NB = 14.5350 1-4 EEL = -638.2110 VDWAALS = 2825.6206 - EELEC = -21235.7621 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59528.7689 - Density = 0.9966 - DV/DL = -51.0237 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 320000 TIME(PS) = 660.000 TEMP(K) = 299.24 PRESS = 0.0 - Etot = -15420.2224 EKtot = 3550.6558 EPtot = -18970.8782 - BOND = 21.3831 ANGLE = 24.7866 DIHED = 16.7696 - 1-4 NB = 14.5350 1-4 EEL = -638.2110 VDWAALS = 2825.6206 - EELEC = -21235.7621 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59528.7689 - Density = 0.9966 - DV/DL = -51.0237 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 321000 TIME(PS) = 662.000 TEMP(K) = 300.99 PRESS = 0.0 - Etot = -15547.6212 EKtot = 3571.4575 EPtot = -19119.0787 - BOND = 19.1097 ANGLE = 25.3055 DIHED = 25.1721 - 1-4 NB = 13.6357 1-4 EEL = -642.5732 VDWAALS = 2766.8721 - EELEC = -21326.6006 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59413.0650 - Density = 0.9985 - DV/DL = -44.3733 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 321000 TIME(PS) = 662.000 TEMP(K) = 300.99 PRESS = 0.0 - Etot = -15547.6212 EKtot = 3571.4575 EPtot = -19119.0787 - BOND = 19.1097 ANGLE = 25.3055 DIHED = 25.1721 - 1-4 NB = 13.6357 1-4 EEL = -642.5732 VDWAALS = 2766.8721 - EELEC = -21326.6006 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59413.0650 - Density = 0.9985 - DV/DL = -44.3733 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 322000 TIME(PS) = 664.000 TEMP(K) = 295.56 PRESS = 0.0 - Etot = -15516.7050 EKtot = 3507.0024 EPtot = -19023.7074 - BOND = 20.1096 ANGLE = 27.1763 DIHED = 16.4313 - 1-4 NB = 14.3389 1-4 EEL = -630.6292 VDWAALS = 2775.9890 - EELEC = -21247.1234 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59784.5243 - Density = 0.9923 - DV/DL = -53.5825 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 322000 TIME(PS) = 664.000 TEMP(K) = 295.56 PRESS = 0.0 - Etot = -15516.7050 EKtot = 3507.0024 EPtot = -19023.7074 - BOND = 20.1096 ANGLE = 27.1763 DIHED = 16.4313 - 1-4 NB = 14.3389 1-4 EEL = -630.6292 VDWAALS = 2775.9890 - EELEC = -21247.1234 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59784.5243 - Density = 0.9923 - DV/DL = -53.5825 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 323000 TIME(PS) = 666.000 TEMP(K) = 293.08 PRESS = 0.0 - Etot = -15408.5456 EKtot = 3477.5918 EPtot = -18886.1374 - BOND = 10.6326 ANGLE = 22.6289 DIHED = 24.3405 - 1-4 NB = 15.2329 1-4 EEL = -640.0267 VDWAALS = 2719.7153 - EELEC = -21038.6608 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60265.2360 - Density = 0.9844 - DV/DL = -42.7675 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 323000 TIME(PS) = 666.000 TEMP(K) = 293.08 PRESS = 0.0 - Etot = -15408.5456 EKtot = 3477.5918 EPtot = -18886.1374 - BOND = 10.6326 ANGLE = 22.6289 DIHED = 24.3405 - 1-4 NB = 15.2329 1-4 EEL = -640.0267 VDWAALS = 2719.7153 - EELEC = -21038.6608 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60265.2360 - Density = 0.9844 - DV/DL = -42.7675 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 324000 TIME(PS) = 668.000 TEMP(K) = 288.69 PRESS = 0.0 - Etot = -15470.8088 EKtot = 3425.4839 EPtot = -18896.2927 - BOND = 17.5387 ANGLE = 25.3703 DIHED = 26.4072 - 1-4 NB = 13.9039 1-4 EEL = -636.1686 VDWAALS = 2702.4456 - EELEC = -21045.7899 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60091.2003 - Density = 0.9872 - DV/DL = -48.1171 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 324000 TIME(PS) = 668.000 TEMP(K) = 288.69 PRESS = 0.0 - Etot = -15470.8088 EKtot = 3425.4839 EPtot = -18896.2927 - BOND = 17.5387 ANGLE = 25.3703 DIHED = 26.4072 - 1-4 NB = 13.9039 1-4 EEL = -636.1686 VDWAALS = 2702.4456 - EELEC = -21045.7899 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60091.2003 - Density = 0.9872 - DV/DL = -48.1171 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 325000 TIME(PS) = 670.000 TEMP(K) = 297.17 PRESS = 0.0 - Etot = -15381.7778 EKtot = 3526.1226 EPtot = -18907.9003 - BOND = 18.7419 ANGLE = 26.8241 DIHED = 19.0227 - 1-4 NB = 17.7373 1-4 EEL = -636.8975 VDWAALS = 2766.1520 - EELEC = -21119.4807 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59979.2755 - Density = 0.9891 - DV/DL = -56.0659 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 325000 TIME(PS) = 670.000 TEMP(K) = 297.17 PRESS = 0.0 - Etot = -15381.7778 EKtot = 3526.1226 EPtot = -18907.9003 - BOND = 18.7419 ANGLE = 26.8241 DIHED = 19.0227 - 1-4 NB = 17.7373 1-4 EEL = -636.8975 VDWAALS = 2766.1520 - EELEC = -21119.4807 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59979.2755 - Density = 0.9891 - DV/DL = -56.0659 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 326000 TIME(PS) = 672.000 TEMP(K) = 295.03 PRESS = 0.0 - Etot = -15535.3684 EKtot = 3500.6819 EPtot = -19036.0503 - BOND = 17.4565 ANGLE = 23.6345 DIHED = 16.8948 - 1-4 NB = 16.0674 1-4 EEL = -636.1109 VDWAALS = 2877.5662 - EELEC = -21351.5588 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60023.3442 - Density = 0.9883 - DV/DL = -46.1824 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 326000 TIME(PS) = 672.000 TEMP(K) = 295.03 PRESS = 0.0 - Etot = -15535.3684 EKtot = 3500.6819 EPtot = -19036.0503 - BOND = 17.4565 ANGLE = 23.6345 DIHED = 16.8948 - 1-4 NB = 16.0674 1-4 EEL = -636.1109 VDWAALS = 2877.5662 - EELEC = -21351.5588 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60023.3442 - Density = 0.9883 - DV/DL = -46.1824 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 327000 TIME(PS) = 674.000 TEMP(K) = 293.82 PRESS = 0.0 - Etot = -15443.2264 EKtot = 3486.3308 EPtot = -18929.5572 - BOND = 14.7195 ANGLE = 26.2398 DIHED = 20.6432 - 1-4 NB = 15.6610 1-4 EEL = -643.0925 VDWAALS = 2627.7897 - EELEC = -20991.5178 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60119.8647 - Density = 0.9868 - DV/DL = -52.7614 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 327000 TIME(PS) = 674.000 TEMP(K) = 293.82 PRESS = 0.0 - Etot = -15443.2264 EKtot = 3486.3308 EPtot = -18929.5572 - BOND = 14.7195 ANGLE = 26.2398 DIHED = 20.6432 - 1-4 NB = 15.6610 1-4 EEL = -643.0925 VDWAALS = 2627.7897 - EELEC = -20991.5178 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60119.8647 - Density = 0.9868 - DV/DL = -52.7614 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 328000 TIME(PS) = 676.000 TEMP(K) = 301.83 PRESS = 0.0 - Etot = -15436.0047 EKtot = 3581.3643 EPtot = -19017.3690 - BOND = 22.6614 ANGLE = 18.2180 DIHED = 21.5050 - 1-4 NB = 14.0704 1-4 EEL = -635.8917 VDWAALS = 2704.0160 - EELEC = -21161.9482 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.3249 - Density = 0.9888 - DV/DL = -46.3948 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 328000 TIME(PS) = 676.000 TEMP(K) = 301.83 PRESS = 0.0 - Etot = -15436.0047 EKtot = 3581.3643 EPtot = -19017.3690 - BOND = 22.6614 ANGLE = 18.2180 DIHED = 21.5050 - 1-4 NB = 14.0704 1-4 EEL = -635.8917 VDWAALS = 2704.0160 - EELEC = -21161.9482 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.3249 - Density = 0.9888 - DV/DL = -46.3948 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 329000 TIME(PS) = 678.000 TEMP(K) = 292.60 PRESS = 0.0 - Etot = -15414.6896 EKtot = 3471.8877 EPtot = -18886.5773 - BOND = 17.1643 ANGLE = 23.7917 DIHED = 29.4858 - 1-4 NB = 14.3348 1-4 EEL = -639.7954 VDWAALS = 2779.2856 - EELEC = -21110.8442 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59881.8396 - Density = 0.9907 - DV/DL = -50.8731 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 329000 TIME(PS) = 678.000 TEMP(K) = 292.60 PRESS = 0.0 - Etot = -15414.6896 EKtot = 3471.8877 EPtot = -18886.5773 - BOND = 17.1643 ANGLE = 23.7917 DIHED = 29.4858 - 1-4 NB = 14.3348 1-4 EEL = -639.7954 VDWAALS = 2779.2856 - EELEC = -21110.8442 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59881.8396 - Density = 0.9907 - DV/DL = -50.8731 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.07076 - -| TI region 1 - - - NSTEP = 330000 TIME(PS) = 680.000 TEMP(K) = 296.10 PRESS = 0.0 - Etot = -15592.7244 EKtot = 3513.3906 EPtot = -19106.1150 - BOND = 18.4040 ANGLE = 25.6850 DIHED = 22.4402 - 1-4 NB = 15.9401 1-4 EEL = -636.5327 VDWAALS = 2879.2415 - EELEC = -21431.2931 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59712.7409 - Density = 0.9935 - DV/DL = -50.2583 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 330000 TIME(PS) = 680.000 TEMP(K) = 296.10 PRESS = 0.0 - Etot = -15592.7244 EKtot = 3513.3906 EPtot = -19106.1150 - BOND = 18.4040 ANGLE = 25.6850 DIHED = 22.4402 - 1-4 NB = 15.9401 1-4 EEL = -636.5327 VDWAALS = 2879.2415 - EELEC = -21431.2931 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59712.7409 - Density = 0.9935 - DV/DL = -50.2583 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 331000 TIME(PS) = 682.000 TEMP(K) = 294.07 PRESS = 0.0 - Etot = -15499.8783 EKtot = 3489.3201 EPtot = -18989.1984 - BOND = 20.7517 ANGLE = 25.3481 DIHED = 21.2168 - 1-4 NB = 16.4690 1-4 EEL = -639.2328 VDWAALS = 2832.4633 - EELEC = -21266.2144 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59830.7637 - Density = 0.9915 - DV/DL = -47.8177 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 331000 TIME(PS) = 682.000 TEMP(K) = 294.07 PRESS = 0.0 - Etot = -15499.8783 EKtot = 3489.3201 EPtot = -18989.1984 - BOND = 20.7517 ANGLE = 25.3481 DIHED = 21.2168 - 1-4 NB = 16.4690 1-4 EEL = -639.2328 VDWAALS = 2832.4633 - EELEC = -21266.2144 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59830.7637 - Density = 0.9915 - DV/DL = -47.8177 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 332000 TIME(PS) = 684.000 TEMP(K) = 295.54 PRESS = 0.0 - Etot = -15598.7524 EKtot = 3506.7678 EPtot = -19105.5202 - BOND = 15.8344 ANGLE = 19.1091 DIHED = 25.5213 - 1-4 NB = 17.1138 1-4 EEL = -646.1429 VDWAALS = 2903.0541 - EELEC = -21440.0099 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59951.8791 - Density = 0.9895 - DV/DL = -54.7712 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 332000 TIME(PS) = 684.000 TEMP(K) = 295.54 PRESS = 0.0 - Etot = -15598.7524 EKtot = 3506.7678 EPtot = -19105.5202 - BOND = 15.8344 ANGLE = 19.1091 DIHED = 25.5213 - 1-4 NB = 17.1138 1-4 EEL = -646.1429 VDWAALS = 2903.0541 - EELEC = -21440.0099 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59951.8791 - Density = 0.9895 - DV/DL = -54.7712 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 333000 TIME(PS) = 686.000 TEMP(K) = 295.00 PRESS = 0.0 - Etot = -15558.8277 EKtot = 3500.3877 EPtot = -19059.2154 - BOND = 29.9076 ANGLE = 32.4460 DIHED = 19.1968 - 1-4 NB = 12.8312 1-4 EEL = -640.7249 VDWAALS = 2837.6210 - EELEC = -21350.4931 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60018.8118 - Density = 0.9884 - DV/DL = -44.7454 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 333000 TIME(PS) = 686.000 TEMP(K) = 295.00 PRESS = 0.0 - Etot = -15558.8277 EKtot = 3500.3877 EPtot = -19059.2154 - BOND = 29.9076 ANGLE = 32.4460 DIHED = 19.1968 - 1-4 NB = 12.8312 1-4 EEL = -640.7249 VDWAALS = 2837.6210 - EELEC = -21350.4931 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60018.8118 - Density = 0.9884 - DV/DL = -44.7454 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 334000 TIME(PS) = 688.000 TEMP(K) = 301.01 PRESS = 0.0 - Etot = -15474.9299 EKtot = 3571.6328 EPtot = -19046.5627 - BOND = 22.7369 ANGLE = 17.4497 DIHED = 23.2538 - 1-4 NB = 16.1533 1-4 EEL = -643.1241 VDWAALS = 2764.4970 - EELEC = -21247.5293 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60351.6789 - Density = 0.9830 - DV/DL = -51.7936 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 334000 TIME(PS) = 688.000 TEMP(K) = 301.01 PRESS = 0.0 - Etot = -15474.9299 EKtot = 3571.6328 EPtot = -19046.5627 - BOND = 22.7369 ANGLE = 17.4497 DIHED = 23.2538 - 1-4 NB = 16.1533 1-4 EEL = -643.1241 VDWAALS = 2764.4970 - EELEC = -21247.5293 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60351.6789 - Density = 0.9830 - DV/DL = -51.7936 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 335000 TIME(PS) = 690.000 TEMP(K) = 304.68 PRESS = 0.0 - Etot = -15450.3566 EKtot = 3615.2461 EPtot = -19065.6027 - BOND = 20.3349 ANGLE = 21.9024 DIHED = 21.9895 - 1-4 NB = 15.4986 1-4 EEL = -646.1655 VDWAALS = 2847.9530 - EELEC = -21347.1156 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59934.6253 - Density = 0.9898 - DV/DL = -51.3263 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 335000 TIME(PS) = 690.000 TEMP(K) = 304.68 PRESS = 0.0 - Etot = -15450.3566 EKtot = 3615.2461 EPtot = -19065.6027 - BOND = 20.3349 ANGLE = 21.9024 DIHED = 21.9895 - 1-4 NB = 15.4986 1-4 EEL = -646.1655 VDWAALS = 2847.9530 - EELEC = -21347.1156 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59934.6253 - Density = 0.9898 - DV/DL = -51.3263 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 336000 TIME(PS) = 692.000 TEMP(K) = 293.81 PRESS = 0.0 - Etot = -15582.3189 EKtot = 3486.2014 EPtot = -19068.5203 - BOND = 17.0157 ANGLE = 23.8707 DIHED = 16.5307 - 1-4 NB = 14.7886 1-4 EEL = -637.6339 VDWAALS = 2683.4410 - EELEC = -21186.5331 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59934.6253 - Density = 0.9898 - DV/DL = -51.1859 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 336000 TIME(PS) = 692.000 TEMP(K) = 293.81 PRESS = 0.0 - Etot = -15582.3189 EKtot = 3486.2014 EPtot = -19068.5203 - BOND = 17.0157 ANGLE = 23.8707 DIHED = 16.5307 - 1-4 NB = 14.7886 1-4 EEL = -637.6339 VDWAALS = 2683.4410 - EELEC = -21186.5331 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59934.6253 - Density = 0.9898 - DV/DL = -51.1859 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 337000 TIME(PS) = 694.000 TEMP(K) = 298.46 PRESS = 0.0 - Etot = -15512.9015 EKtot = 3541.4126 EPtot = -19054.3141 - BOND = 26.9737 ANGLE = 23.3756 DIHED = 24.4845 - 1-4 NB = 15.6317 1-4 EEL = -639.9871 VDWAALS = 2861.0896 - EELEC = -21365.8821 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59682.7254 - Density = 0.9940 - DV/DL = -50.2304 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 337000 TIME(PS) = 694.000 TEMP(K) = 298.46 PRESS = 0.0 - Etot = -15512.9015 EKtot = 3541.4126 EPtot = -19054.3141 - BOND = 26.9737 ANGLE = 23.3756 DIHED = 24.4845 - 1-4 NB = 15.6317 1-4 EEL = -639.9871 VDWAALS = 2861.0896 - EELEC = -21365.8821 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59682.7254 - Density = 0.9940 - DV/DL = -50.2304 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 338000 TIME(PS) = 696.000 TEMP(K) = 294.97 PRESS = 0.0 - Etot = -15458.1744 EKtot = 3499.9883 EPtot = -18958.1627 - BOND = 21.3280 ANGLE = 24.7203 DIHED = 31.2068 - 1-4 NB = 15.3954 1-4 EEL = -634.5723 VDWAALS = 2752.9521 - EELEC = -21169.1930 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60666.0784 - Density = 0.9779 - DV/DL = -49.7729 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 338000 TIME(PS) = 696.000 TEMP(K) = 294.97 PRESS = 0.0 - Etot = -15458.1744 EKtot = 3499.9883 EPtot = -18958.1627 - BOND = 21.3280 ANGLE = 24.7203 DIHED = 31.2068 - 1-4 NB = 15.3954 1-4 EEL = -634.5723 VDWAALS = 2752.9521 - EELEC = -21169.1930 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60666.0784 - Density = 0.9779 - DV/DL = -49.7729 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 339000 TIME(PS) = 698.000 TEMP(K) = 301.84 PRESS = 0.0 - Etot = -15493.0058 EKtot = 3581.5249 EPtot = -19074.5307 - BOND = 22.8476 ANGLE = 22.3918 DIHED = 20.6162 - 1-4 NB = 12.7485 1-4 EEL = -638.9148 VDWAALS = 2751.5840 - EELEC = -21265.8040 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61084.7401 - Density = 0.9712 - DV/DL = -51.7305 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 339000 TIME(PS) = 698.000 TEMP(K) = 301.84 PRESS = 0.0 - Etot = -15493.0058 EKtot = 3581.5249 EPtot = -19074.5307 - BOND = 22.8476 ANGLE = 22.3918 DIHED = 20.6162 - 1-4 NB = 12.7485 1-4 EEL = -638.9148 VDWAALS = 2751.5840 - EELEC = -21265.8040 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61084.7401 - Density = 0.9712 - DV/DL = -51.7305 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 340000 TIME(PS) = 700.000 TEMP(K) = 294.79 PRESS = 0.0 - Etot = -15421.0701 EKtot = 3497.8806 EPtot = -18918.9507 - BOND = 23.2161 ANGLE = 34.2489 DIHED = 26.2219 - 1-4 NB = 16.7734 1-4 EEL = -643.2296 VDWAALS = 2790.9948 - EELEC = -21167.1763 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60671.0335 - Density = 0.9778 - DV/DL = -48.4566 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 340000 TIME(PS) = 700.000 TEMP(K) = 294.79 PRESS = 0.0 - Etot = -15421.0701 EKtot = 3497.8806 EPtot = -18918.9507 - BOND = 23.2161 ANGLE = 34.2489 DIHED = 26.2219 - 1-4 NB = 16.7734 1-4 EEL = -643.2296 VDWAALS = 2790.9948 - EELEC = -21167.1763 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60671.0335 - Density = 0.9778 - DV/DL = -48.4566 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 341000 TIME(PS) = 702.000 TEMP(K) = 299.17 PRESS = 0.0 - Etot = -15396.3600 EKtot = 3549.8608 EPtot = -18946.2208 - BOND = 22.1118 ANGLE = 20.9384 DIHED = 25.2796 - 1-4 NB = 16.6037 1-4 EEL = -645.0189 VDWAALS = 2785.8831 - EELEC = -21172.0187 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60509.8811 - Density = 0.9804 - DV/DL = -42.6498 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 341000 TIME(PS) = 702.000 TEMP(K) = 299.17 PRESS = 0.0 - Etot = -15396.3600 EKtot = 3549.8608 EPtot = -18946.2208 - BOND = 22.1118 ANGLE = 20.9384 DIHED = 25.2796 - 1-4 NB = 16.6037 1-4 EEL = -645.0189 VDWAALS = 2785.8831 - EELEC = -21172.0187 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60509.8811 - Density = 0.9804 - DV/DL = -42.6498 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 342000 TIME(PS) = 704.000 TEMP(K) = 290.67 PRESS = 0.0 - Etot = -15550.3429 EKtot = 3448.9778 EPtot = -18999.3206 - BOND = 26.2806 ANGLE = 25.0067 DIHED = 20.1853 - 1-4 NB = 14.7876 1-4 EEL = -640.8860 VDWAALS = 2908.2497 - EELEC = -21352.9445 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60320.5576 - Density = 0.9835 - DV/DL = -51.9966 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 342000 TIME(PS) = 704.000 TEMP(K) = 290.67 PRESS = 0.0 - Etot = -15550.3429 EKtot = 3448.9778 EPtot = -18999.3206 - BOND = 26.2806 ANGLE = 25.0067 DIHED = 20.1853 - 1-4 NB = 14.7876 1-4 EEL = -640.8860 VDWAALS = 2908.2497 - EELEC = -21352.9445 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60320.5576 - Density = 0.9835 - DV/DL = -51.9966 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 343000 TIME(PS) = 706.000 TEMP(K) = 294.56 PRESS = 0.0 - Etot = -15511.1892 EKtot = 3495.1003 EPtot = -19006.2895 - BOND = 19.8316 ANGLE = 28.5270 DIHED = 21.8915 - 1-4 NB = 15.1530 1-4 EEL = -644.9753 VDWAALS = 2704.5500 - EELEC = -21151.2673 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59908.5085 - Density = 0.9902 - DV/DL = -47.5676 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 343000 TIME(PS) = 706.000 TEMP(K) = 294.56 PRESS = 0.0 - Etot = -15511.1892 EKtot = 3495.1003 EPtot = -19006.2895 - BOND = 19.8316 ANGLE = 28.5270 DIHED = 21.8915 - 1-4 NB = 15.1530 1-4 EEL = -644.9753 VDWAALS = 2704.5500 - EELEC = -21151.2673 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59908.5085 - Density = 0.9902 - DV/DL = -47.5676 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 344000 TIME(PS) = 708.000 TEMP(K) = 299.99 PRESS = 0.0 - Etot = -15439.4425 EKtot = 3559.5371 EPtot = -18998.9796 - BOND = 25.8651 ANGLE = 26.5238 DIHED = 28.5442 - 1-4 NB = 14.7475 1-4 EEL = -643.8524 VDWAALS = 2797.3608 - EELEC = -21248.1687 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60323.1021 - Density = 0.9834 - DV/DL = -47.6548 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 344000 TIME(PS) = 708.000 TEMP(K) = 299.99 PRESS = 0.0 - Etot = -15439.4425 EKtot = 3559.5371 EPtot = -18998.9796 - BOND = 25.8651 ANGLE = 26.5238 DIHED = 28.5442 - 1-4 NB = 14.7475 1-4 EEL = -643.8524 VDWAALS = 2797.3608 - EELEC = -21248.1687 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60323.1021 - Density = 0.9834 - DV/DL = -47.6548 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 345000 TIME(PS) = 710.000 TEMP(K) = 302.05 PRESS = 0.0 - Etot = -15492.7952 EKtot = 3583.9924 EPtot = -19076.7877 - BOND = 20.2326 ANGLE = 21.3888 DIHED = 19.9832 - 1-4 NB = 17.9487 1-4 EEL = -644.0569 VDWAALS = 2682.9739 - EELEC = -21195.2580 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59795.7864 - Density = 0.9921 - DV/DL = -48.8697 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 345000 TIME(PS) = 710.000 TEMP(K) = 302.05 PRESS = 0.0 - Etot = -15492.7952 EKtot = 3583.9924 EPtot = -19076.7877 - BOND = 20.2326 ANGLE = 21.3888 DIHED = 19.9832 - 1-4 NB = 17.9487 1-4 EEL = -644.0569 VDWAALS = 2682.9739 - EELEC = -21195.2580 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59795.7864 - Density = 0.9921 - DV/DL = -48.8697 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 346000 TIME(PS) = 712.000 TEMP(K) = 305.30 PRESS = 0.0 - Etot = -15322.2165 EKtot = 3622.5671 EPtot = -18944.7836 - BOND = 24.1733 ANGLE = 25.0946 DIHED = 24.7423 - 1-4 NB = 15.4443 1-4 EEL = -642.9829 VDWAALS = 2771.1784 - EELEC = -21162.4336 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59963.6039 - Density = 0.9893 - DV/DL = -49.2844 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 346000 TIME(PS) = 712.000 TEMP(K) = 305.30 PRESS = 0.0 - Etot = -15322.2165 EKtot = 3622.5671 EPtot = -18944.7836 - BOND = 24.1733 ANGLE = 25.0946 DIHED = 24.7423 - 1-4 NB = 15.4443 1-4 EEL = -642.9829 VDWAALS = 2771.1784 - EELEC = -21162.4336 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59963.6039 - Density = 0.9893 - DV/DL = -49.2844 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 347000 TIME(PS) = 714.000 TEMP(K) = 297.23 PRESS = 0.0 - Etot = -15517.8109 EKtot = 3526.7876 EPtot = -19044.5985 - BOND = 24.5398 ANGLE = 27.1683 DIHED = 25.6633 - 1-4 NB = 16.0218 1-4 EEL = -641.3394 VDWAALS = 2765.1198 - EELEC = -21261.7722 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59396.4677 - Density = 0.9988 - DV/DL = -51.9802 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 347000 TIME(PS) = 714.000 TEMP(K) = 297.23 PRESS = 0.0 - Etot = -15517.8109 EKtot = 3526.7876 EPtot = -19044.5985 - BOND = 24.5398 ANGLE = 27.1683 DIHED = 25.6633 - 1-4 NB = 16.0218 1-4 EEL = -641.3394 VDWAALS = 2765.1198 - EELEC = -21261.7722 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59396.4677 - Density = 0.9988 - DV/DL = -51.9802 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 348000 TIME(PS) = 716.000 TEMP(K) = 294.04 PRESS = 0.0 - Etot = -15586.8112 EKtot = 3488.9658 EPtot = -19075.7771 - BOND = 22.9748 ANGLE = 20.4076 DIHED = 29.1693 - 1-4 NB = 17.4606 1-4 EEL = -649.1852 VDWAALS = 2613.4357 - EELEC = -21130.0397 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59738.4535 - Density = 0.9931 - DV/DL = -52.5169 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 348000 TIME(PS) = 716.000 TEMP(K) = 294.04 PRESS = 0.0 - Etot = -15586.8112 EKtot = 3488.9658 EPtot = -19075.7771 - BOND = 22.9748 ANGLE = 20.4076 DIHED = 29.1693 - 1-4 NB = 17.4606 1-4 EEL = -649.1852 VDWAALS = 2613.4357 - EELEC = -21130.0397 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59738.4535 - Density = 0.9931 - DV/DL = -52.5169 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 349000 TIME(PS) = 718.000 TEMP(K) = 298.06 PRESS = 0.0 - Etot = -15406.5993 EKtot = 3536.5840 EPtot = -18943.1833 - BOND = 20.3959 ANGLE = 22.4952 DIHED = 25.2028 - 1-4 NB = 15.5357 1-4 EEL = -640.2454 VDWAALS = 2720.1604 - EELEC = -21106.7279 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59703.7637 - Density = 0.9936 - DV/DL = -49.8103 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 349000 TIME(PS) = 718.000 TEMP(K) = 298.06 PRESS = 0.0 - Etot = -15406.5993 EKtot = 3536.5840 EPtot = -18943.1833 - BOND = 20.3959 ANGLE = 22.4952 DIHED = 25.2028 - 1-4 NB = 15.5357 1-4 EEL = -640.2454 VDWAALS = 2720.1604 - EELEC = -21106.7279 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59703.7637 - Density = 0.9936 - DV/DL = -49.8103 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.03913 -wrapping first mol.: 0.00000 0.00000 34.03913 - -| TI region 1 - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 297.48 PRESS = 0.0 - Etot = -15563.4476 EKtot = 3529.7881 EPtot = -19093.2357 - BOND = 32.3498 ANGLE = 19.5146 DIHED = 22.8716 - 1-4 NB = 16.1137 1-4 EEL = -642.8068 VDWAALS = 2800.1489 - EELEC = -21341.4274 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59546.5871 - Density = 0.9963 - DV/DL = -41.6884 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 297.48 PRESS = 0.0 - Etot = -15563.4476 EKtot = 3529.7881 EPtot = -19093.2357 - BOND = 32.3498 ANGLE = 19.5146 DIHED = 22.8716 - 1-4 NB = 16.1137 1-4 EEL = -642.8068 VDWAALS = 2800.1489 - EELEC = -21341.4274 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59546.5871 - Density = 0.9963 - DV/DL = -41.6884 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 297.47 PRESS = 0.0 - Etot = -15481.9002 EKtot = 3529.6703 EPtot = -19011.5705 - BOND = 21.3194 ANGLE = 23.7561 DIHED = 22.4636 - 1-4 NB = 15.5746 1-4 EEL = -640.3956 VDWAALS = 2776.0148 - EELEC = -21230.3033 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59999.2731 - Density = 0.9888 - DV/DL = -48.8681 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.76 PRESS = 0.0 - Etot = 71.4326 EKtot = 44.5874 EPtot = 62.2405 - BOND = 4.1329 ANGLE = 3.8847 DIHED = 3.5420 - 1-4 NB = 1.4310 1-4 EEL = 4.4236 VDWAALS = 67.7973 - EELEC = 104.4152 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 405.0095 - Density = 0.0066 - DV/DL = 3.6555 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 297.47 PRESS = 0.0 - Etot = -15481.9002 EKtot = 3529.6703 EPtot = -19011.5705 - BOND = 21.3194 ANGLE = 23.7561 DIHED = 22.4636 - 1-4 NB = 15.5746 1-4 EEL = -640.3956 VDWAALS = 2776.0148 - EELEC = -21230.3033 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59999.2731 - Density = 0.9888 - DV/DL = -48.8681 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.76 PRESS = 0.0 - Etot = 71.4326 EKtot = 44.5874 EPtot = 62.2405 - BOND = 4.1329 ANGLE = 3.8847 DIHED = 3.5420 - 1-4 NB = 1.4310 1-4 EEL = 4.4236 VDWAALS = 67.7973 - EELEC = 104.4152 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 405.0095 - Density = 0.0066 - DV/DL = 3.6555 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.76 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -48.3775 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -48.3775 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 351000 TIME(PS) = 722.000 TEMP(K) = 292.78 PRESS = 0.0 - Etot = -15508.9124 EKtot = 3473.9475 EPtot = -18982.8599 - BOND = 15.8807 ANGLE = 23.2176 DIHED = 31.9032 - 1-4 NB = 15.2148 1-4 EEL = -642.9214 VDWAALS = 2797.1605 - EELEC = -21223.3153 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60474.8971 - Density = 0.9810 - DV/DL = -50.3598 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 351000 TIME(PS) = 722.000 TEMP(K) = 292.78 PRESS = 0.0 - Etot = -15508.9124 EKtot = 3473.9475 EPtot = -18982.8599 - BOND = 15.8807 ANGLE = 23.2176 DIHED = 31.9032 - 1-4 NB = 15.2148 1-4 EEL = -642.9214 VDWAALS = 2797.1605 - EELEC = -21223.3153 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60474.8971 - Density = 0.9810 - DV/DL = -50.3598 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 352000 TIME(PS) = 724.000 TEMP(K) = 293.31 PRESS = 0.0 - Etot = -15571.6273 EKtot = 3480.2612 EPtot = -19051.8885 - BOND = 17.8151 ANGLE = 20.9389 DIHED = 20.1136 - 1-4 NB = 17.4888 1-4 EEL = -641.9934 VDWAALS = 2847.7651 - EELEC = -21334.0167 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60698.9319 - Density = 0.9773 - DV/DL = -48.0255 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 352000 TIME(PS) = 724.000 TEMP(K) = 293.31 PRESS = 0.0 - Etot = -15571.6273 EKtot = 3480.2612 EPtot = -19051.8885 - BOND = 17.8151 ANGLE = 20.9389 DIHED = 20.1136 - 1-4 NB = 17.4888 1-4 EEL = -641.9934 VDWAALS = 2847.7651 - EELEC = -21334.0167 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60698.9319 - Density = 0.9773 - DV/DL = -48.0255 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 353000 TIME(PS) = 726.000 TEMP(K) = 298.33 PRESS = 0.0 - Etot = -15650.9769 EKtot = 3539.8984 EPtot = -19190.8753 - BOND = 25.0330 ANGLE = 23.9534 DIHED = 18.4687 - 1-4 NB = 16.4337 1-4 EEL = -639.4931 VDWAALS = 2852.2630 - EELEC = -21487.5339 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60309.8323 - Density = 0.9836 - DV/DL = -48.4743 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 353000 TIME(PS) = 726.000 TEMP(K) = 298.33 PRESS = 0.0 - Etot = -15650.9769 EKtot = 3539.8984 EPtot = -19190.8753 - BOND = 25.0330 ANGLE = 23.9534 DIHED = 18.4687 - 1-4 NB = 16.4337 1-4 EEL = -639.4931 VDWAALS = 2852.2630 - EELEC = -21487.5339 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60309.8323 - Density = 0.9836 - DV/DL = -48.4743 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 354000 TIME(PS) = 728.000 TEMP(K) = 303.29 PRESS = 0.0 - Etot = -15331.0397 EKtot = 3598.7319 EPtot = -18929.7716 - BOND = 21.3717 ANGLE = 19.9294 DIHED = 22.1739 - 1-4 NB = 15.7895 1-4 EEL = -639.5960 VDWAALS = 2879.3722 - EELEC = -21248.8125 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59571.3098 - Density = 0.9958 - DV/DL = -48.7913 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 354000 TIME(PS) = 728.000 TEMP(K) = 303.29 PRESS = 0.0 - Etot = -15331.0397 EKtot = 3598.7319 EPtot = -18929.7716 - BOND = 21.3717 ANGLE = 19.9294 DIHED = 22.1739 - 1-4 NB = 15.7895 1-4 EEL = -639.5960 VDWAALS = 2879.3722 - EELEC = -21248.8125 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59571.3098 - Density = 0.9958 - DV/DL = -48.7913 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 355000 TIME(PS) = 730.000 TEMP(K) = 299.11 PRESS = 0.0 - Etot = -15329.8041 EKtot = 3549.1062 EPtot = -18878.9103 - BOND = 22.3213 ANGLE = 23.3979 DIHED = 26.7277 - 1-4 NB = 14.4883 1-4 EEL = -641.3480 VDWAALS = 2908.5608 - EELEC = -21233.0583 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59580.3576 - Density = 0.9957 - DV/DL = -57.9784 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 355000 TIME(PS) = 730.000 TEMP(K) = 299.11 PRESS = 0.0 - Etot = -15329.8041 EKtot = 3549.1062 EPtot = -18878.9103 - BOND = 22.3213 ANGLE = 23.3979 DIHED = 26.7277 - 1-4 NB = 14.4883 1-4 EEL = -641.3480 VDWAALS = 2908.5608 - EELEC = -21233.0583 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59580.3576 - Density = 0.9957 - DV/DL = -57.9784 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 356000 TIME(PS) = 732.000 TEMP(K) = 297.50 PRESS = 0.0 - Etot = -15488.0714 EKtot = 3530.0229 EPtot = -19018.0944 - BOND = 22.1738 ANGLE = 19.2234 DIHED = 21.0776 - 1-4 NB = 15.8197 1-4 EEL = -639.2119 VDWAALS = 2822.4488 - EELEC = -21279.6257 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60257.9215 - Density = 0.9845 - DV/DL = -51.0800 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 356000 TIME(PS) = 732.000 TEMP(K) = 297.50 PRESS = 0.0 - Etot = -15488.0714 EKtot = 3530.0229 EPtot = -19018.0944 - BOND = 22.1738 ANGLE = 19.2234 DIHED = 21.0776 - 1-4 NB = 15.8197 1-4 EEL = -639.2119 VDWAALS = 2822.4488 - EELEC = -21279.6257 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60257.9215 - Density = 0.9845 - DV/DL = -51.0800 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 357000 TIME(PS) = 734.000 TEMP(K) = 300.71 PRESS = 0.0 - Etot = -15379.0260 EKtot = 3568.1348 EPtot = -18947.1608 - BOND = 20.5073 ANGLE = 20.5885 DIHED = 26.0086 - 1-4 NB = 13.5623 1-4 EEL = -640.0304 VDWAALS = 2754.3804 - EELEC = -21142.1775 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60433.1154 - Density = 0.9816 - DV/DL = -48.3327 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 357000 TIME(PS) = 734.000 TEMP(K) = 300.71 PRESS = 0.0 - Etot = -15379.0260 EKtot = 3568.1348 EPtot = -18947.1608 - BOND = 20.5073 ANGLE = 20.5885 DIHED = 26.0086 - 1-4 NB = 13.5623 1-4 EEL = -640.0304 VDWAALS = 2754.3804 - EELEC = -21142.1775 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60433.1154 - Density = 0.9816 - DV/DL = -48.3327 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 358000 TIME(PS) = 736.000 TEMP(K) = 301.57 PRESS = 0.0 - Etot = -15476.8040 EKtot = 3578.2578 EPtot = -19055.0618 - BOND = 20.8478 ANGLE = 22.6112 DIHED = 20.3307 - 1-4 NB = 15.1539 1-4 EEL = -631.7158 VDWAALS = 2728.1875 - EELEC = -21230.4770 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60012.9091 - Density = 0.9885 - DV/DL = -52.6278 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 358000 TIME(PS) = 736.000 TEMP(K) = 301.57 PRESS = 0.0 - Etot = -15476.8040 EKtot = 3578.2578 EPtot = -19055.0618 - BOND = 20.8478 ANGLE = 22.6112 DIHED = 20.3307 - 1-4 NB = 15.1539 1-4 EEL = -631.7158 VDWAALS = 2728.1875 - EELEC = -21230.4770 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60012.9091 - Density = 0.9885 - DV/DL = -52.6278 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 359000 TIME(PS) = 738.000 TEMP(K) = 302.54 PRESS = 0.0 - Etot = -15337.9585 EKtot = 3589.7954 EPtot = -18927.7539 - BOND = 28.7862 ANGLE = 25.2102 DIHED = 25.3747 - 1-4 NB = 14.4151 1-4 EEL = -644.4239 VDWAALS = 2732.1357 - EELEC = -21109.2518 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60025.0240 - Density = 0.9883 - DV/DL = -48.2211 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 359000 TIME(PS) = 738.000 TEMP(K) = 302.54 PRESS = 0.0 - Etot = -15337.9585 EKtot = 3589.7954 EPtot = -18927.7539 - BOND = 28.7862 ANGLE = 25.2102 DIHED = 25.3747 - 1-4 NB = 14.4151 1-4 EEL = -644.4239 VDWAALS = 2732.1357 - EELEC = -21109.2518 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60025.0240 - Density = 0.9883 - DV/DL = -48.2211 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.10965 - -| TI region 1 - - - NSTEP = 360000 TIME(PS) = 740.000 TEMP(K) = 296.22 PRESS = 0.0 - Etot = -15432.4972 EKtot = 3514.8484 EPtot = -18947.3455 - BOND = 24.9583 ANGLE = 26.4002 DIHED = 21.7426 - 1-4 NB = 15.7179 1-4 EEL = -637.1787 VDWAALS = 2722.9394 - EELEC = -21121.9252 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59917.4317 - Density = 0.9901 - DV/DL = -55.2627 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 360000 TIME(PS) = 740.000 TEMP(K) = 296.22 PRESS = 0.0 - Etot = -15432.4972 EKtot = 3514.8484 EPtot = -18947.3455 - BOND = 24.9583 ANGLE = 26.4002 DIHED = 21.7426 - 1-4 NB = 15.7179 1-4 EEL = -637.1787 VDWAALS = 2722.9394 - EELEC = -21121.9252 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59917.4317 - Density = 0.9901 - DV/DL = -55.2627 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 361000 TIME(PS) = 742.000 TEMP(K) = 300.80 PRESS = 0.0 - Etot = -15450.8459 EKtot = 3569.1111 EPtot = -19019.9570 - BOND = 16.9336 ANGLE = 30.2121 DIHED = 25.7875 - 1-4 NB = 14.4573 1-4 EEL = -636.4812 VDWAALS = 2752.5772 - EELEC = -21223.4436 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59930.4322 - Density = 0.9899 - DV/DL = -50.7532 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 361000 TIME(PS) = 742.000 TEMP(K) = 300.80 PRESS = 0.0 - Etot = -15450.8459 EKtot = 3569.1111 EPtot = -19019.9570 - BOND = 16.9336 ANGLE = 30.2121 DIHED = 25.7875 - 1-4 NB = 14.4573 1-4 EEL = -636.4812 VDWAALS = 2752.5772 - EELEC = -21223.4436 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59930.4322 - Density = 0.9899 - DV/DL = -50.7532 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 362000 TIME(PS) = 744.000 TEMP(K) = 304.77 PRESS = 0.0 - Etot = -15363.7150 EKtot = 3616.2004 EPtot = -18979.9155 - BOND = 18.4282 ANGLE = 24.0349 DIHED = 16.7001 - 1-4 NB = 14.3510 1-4 EEL = -643.5514 VDWAALS = 2815.2836 - EELEC = -21225.1620 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59704.1505 - Density = 0.9936 - DV/DL = -51.3522 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 362000 TIME(PS) = 744.000 TEMP(K) = 304.77 PRESS = 0.0 - Etot = -15363.7150 EKtot = 3616.2004 EPtot = -18979.9155 - BOND = 18.4282 ANGLE = 24.0349 DIHED = 16.7001 - 1-4 NB = 14.3510 1-4 EEL = -643.5514 VDWAALS = 2815.2836 - EELEC = -21225.1620 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59704.1505 - Density = 0.9936 - DV/DL = -51.3522 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 363000 TIME(PS) = 746.000 TEMP(K) = 305.87 PRESS = 0.0 - Etot = -15401.2970 EKtot = 3629.2930 EPtot = -19030.5899 - BOND = 18.7182 ANGLE = 27.8721 DIHED = 25.9037 - 1-4 NB = 14.3768 1-4 EEL = -640.9371 VDWAALS = 2740.1739 - EELEC = -21216.6974 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59558.7984 - Density = 0.9960 - DV/DL = -46.6465 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 363000 TIME(PS) = 746.000 TEMP(K) = 305.87 PRESS = 0.0 - Etot = -15401.2970 EKtot = 3629.2930 EPtot = -19030.5899 - BOND = 18.7182 ANGLE = 27.8721 DIHED = 25.9037 - 1-4 NB = 14.3768 1-4 EEL = -640.9371 VDWAALS = 2740.1739 - EELEC = -21216.6974 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59558.7984 - Density = 0.9960 - DV/DL = -46.6465 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 364000 TIME(PS) = 748.000 TEMP(K) = 300.51 PRESS = 0.0 - Etot = -15391.7522 EKtot = 3565.7246 EPtot = -18957.4768 - BOND = 21.5554 ANGLE = 20.8100 DIHED = 18.0678 - 1-4 NB = 15.0241 1-4 EEL = -637.3352 VDWAALS = 2791.2454 - EELEC = -21186.8444 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60185.2618 - Density = 0.9857 - DV/DL = -43.7970 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 364000 TIME(PS) = 748.000 TEMP(K) = 300.51 PRESS = 0.0 - Etot = -15391.7522 EKtot = 3565.7246 EPtot = -18957.4768 - BOND = 21.5554 ANGLE = 20.8100 DIHED = 18.0678 - 1-4 NB = 15.0241 1-4 EEL = -637.3352 VDWAALS = 2791.2454 - EELEC = -21186.8444 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60185.2618 - Density = 0.9857 - DV/DL = -43.7970 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 365000 TIME(PS) = 750.000 TEMP(K) = 299.04 PRESS = 0.0 - Etot = -15442.2131 EKtot = 3548.2607 EPtot = -18990.4738 - BOND = 26.4734 ANGLE = 22.8957 DIHED = 25.1458 - 1-4 NB = 16.7207 1-4 EEL = -647.4646 VDWAALS = 2840.8090 - EELEC = -21275.0538 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59927.5571 - Density = 0.9899 - DV/DL = -51.3392 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 365000 TIME(PS) = 750.000 TEMP(K) = 299.04 PRESS = 0.0 - Etot = -15442.2131 EKtot = 3548.2607 EPtot = -18990.4738 - BOND = 26.4734 ANGLE = 22.8957 DIHED = 25.1458 - 1-4 NB = 16.7207 1-4 EEL = -647.4646 VDWAALS = 2840.8090 - EELEC = -21275.0538 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59927.5571 - Density = 0.9899 - DV/DL = -51.3392 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 366000 TIME(PS) = 752.000 TEMP(K) = 300.29 PRESS = 0.0 - Etot = -15408.0808 EKtot = 3563.0957 EPtot = -18971.1765 - BOND = 21.4228 ANGLE = 26.5018 DIHED = 22.6063 - 1-4 NB = 17.2189 1-4 EEL = -645.7343 VDWAALS = 2710.8897 - EELEC = -21124.0816 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60450.2086 - Density = 0.9814 - DV/DL = -43.5278 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 366000 TIME(PS) = 752.000 TEMP(K) = 300.29 PRESS = 0.0 - Etot = -15408.0808 EKtot = 3563.0957 EPtot = -18971.1765 - BOND = 21.4228 ANGLE = 26.5018 DIHED = 22.6063 - 1-4 NB = 17.2189 1-4 EEL = -645.7343 VDWAALS = 2710.8897 - EELEC = -21124.0816 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60450.2086 - Density = 0.9814 - DV/DL = -43.5278 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 367000 TIME(PS) = 754.000 TEMP(K) = 299.54 PRESS = 0.0 - Etot = -15322.7651 EKtot = 3554.1987 EPtot = -18876.9638 - BOND = 33.2210 ANGLE = 23.1185 DIHED = 21.5572 - 1-4 NB = 14.8465 1-4 EEL = -634.7168 VDWAALS = 2576.4040 - EELEC = -20911.3942 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59716.1702 - Density = 0.9934 - DV/DL = -51.1730 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 367000 TIME(PS) = 754.000 TEMP(K) = 299.54 PRESS = 0.0 - Etot = -15322.7651 EKtot = 3554.1987 EPtot = -18876.9638 - BOND = 33.2210 ANGLE = 23.1185 DIHED = 21.5572 - 1-4 NB = 14.8465 1-4 EEL = -634.7168 VDWAALS = 2576.4040 - EELEC = -20911.3942 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59716.1702 - Density = 0.9934 - DV/DL = -51.1730 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 368000 TIME(PS) = 756.000 TEMP(K) = 298.56 PRESS = 0.0 - Etot = -15483.8930 EKtot = 3542.6289 EPtot = -19026.5219 - BOND = 27.9154 ANGLE = 18.2476 DIHED = 21.4445 - 1-4 NB = 14.4730 1-4 EEL = -632.8951 VDWAALS = 2723.0547 - EELEC = -21198.7619 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60131.7529 - Density = 0.9866 - DV/DL = -47.7844 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 368000 TIME(PS) = 756.000 TEMP(K) = 298.56 PRESS = 0.0 - Etot = -15483.8930 EKtot = 3542.6289 EPtot = -19026.5219 - BOND = 27.9154 ANGLE = 18.2476 DIHED = 21.4445 - 1-4 NB = 14.4730 1-4 EEL = -632.8951 VDWAALS = 2723.0547 - EELEC = -21198.7619 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60131.7529 - Density = 0.9866 - DV/DL = -47.7844 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 369000 TIME(PS) = 758.000 TEMP(K) = 294.03 PRESS = 0.0 - Etot = -15563.8535 EKtot = 3488.7786 EPtot = -19052.6320 - BOND = 23.9136 ANGLE = 18.4084 DIHED = 21.6895 - 1-4 NB = 14.4057 1-4 EEL = -637.9591 VDWAALS = 2707.0397 - EELEC = -21200.1298 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59959.3328 - Density = 0.9894 - DV/DL = -54.5671 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 369000 TIME(PS) = 758.000 TEMP(K) = 294.03 PRESS = 0.0 - Etot = -15563.8535 EKtot = 3488.7786 EPtot = -19052.6320 - BOND = 23.9136 ANGLE = 18.4084 DIHED = 21.6895 - 1-4 NB = 14.4057 1-4 EEL = -637.9591 VDWAALS = 2707.0397 - EELEC = -21200.1298 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59959.3328 - Density = 0.9894 - DV/DL = -54.5671 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.14906 - -| TI region 1 - - - NSTEP = 370000 TIME(PS) = 760.000 TEMP(K) = 301.94 PRESS = 0.0 - Etot = -15480.0971 EKtot = 3582.6970 EPtot = -19062.7941 - BOND = 22.1935 ANGLE = 19.6721 DIHED = 23.5582 - 1-4 NB = 15.0009 1-4 EEL = -640.4336 VDWAALS = 2915.4913 - EELEC = -21418.2766 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60125.3340 - Density = 0.9867 - DV/DL = -49.3363 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 370000 TIME(PS) = 760.000 TEMP(K) = 301.94 PRESS = 0.0 - Etot = -15480.0971 EKtot = 3582.6970 EPtot = -19062.7941 - BOND = 22.1935 ANGLE = 19.6721 DIHED = 23.5582 - 1-4 NB = 15.0009 1-4 EEL = -640.4336 VDWAALS = 2915.4913 - EELEC = -21418.2766 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60125.3340 - Density = 0.9867 - DV/DL = -49.3363 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 371000 TIME(PS) = 762.000 TEMP(K) = 299.92 PRESS = 0.0 - Etot = -15389.5331 EKtot = 3558.6646 EPtot = -18948.1976 - BOND = 21.5938 ANGLE = 26.2647 DIHED = 26.2613 - 1-4 NB = 13.4275 1-4 EEL = -640.2234 VDWAALS = 2802.1064 - EELEC = -21197.6279 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59881.2485 - Density = 0.9907 - DV/DL = -48.8282 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 371000 TIME(PS) = 762.000 TEMP(K) = 299.92 PRESS = 0.0 - Etot = -15389.5331 EKtot = 3558.6646 EPtot = -18948.1976 - BOND = 21.5938 ANGLE = 26.2647 DIHED = 26.2613 - 1-4 NB = 13.4275 1-4 EEL = -640.2234 VDWAALS = 2802.1064 - EELEC = -21197.6279 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59881.2485 - Density = 0.9907 - DV/DL = -48.8282 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 372000 TIME(PS) = 764.000 TEMP(K) = 296.87 PRESS = 0.0 - Etot = -15408.7373 EKtot = 3522.4937 EPtot = -18931.2309 - BOND = 22.4089 ANGLE = 17.6907 DIHED = 22.7182 - 1-4 NB = 13.0332 1-4 EEL = -638.0040 VDWAALS = 2771.3236 - EELEC = -21140.4016 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59984.9366 - Density = 0.9890 - DV/DL = -45.5582 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 372000 TIME(PS) = 764.000 TEMP(K) = 296.87 PRESS = 0.0 - Etot = -15408.7373 EKtot = 3522.4937 EPtot = -18931.2309 - BOND = 22.4089 ANGLE = 17.6907 DIHED = 22.7182 - 1-4 NB = 13.0332 1-4 EEL = -638.0040 VDWAALS = 2771.3236 - EELEC = -21140.4016 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59984.9366 - Density = 0.9890 - DV/DL = -45.5582 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 373000 TIME(PS) = 766.000 TEMP(K) = 298.40 PRESS = 0.0 - Etot = -15527.2507 EKtot = 3540.6777 EPtot = -19067.9284 - BOND = 18.5055 ANGLE = 19.2982 DIHED = 26.6311 - 1-4 NB = 13.1813 1-4 EEL = -633.0979 VDWAALS = 2730.1729 - EELEC = -21242.6195 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60378.1241 - Density = 0.9825 - DV/DL = -45.9932 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 373000 TIME(PS) = 766.000 TEMP(K) = 298.40 PRESS = 0.0 - Etot = -15527.2507 EKtot = 3540.6777 EPtot = -19067.9284 - BOND = 18.5055 ANGLE = 19.2982 DIHED = 26.6311 - 1-4 NB = 13.1813 1-4 EEL = -633.0979 VDWAALS = 2730.1729 - EELEC = -21242.6195 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60378.1241 - Density = 0.9825 - DV/DL = -45.9932 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 374000 TIME(PS) = 768.000 TEMP(K) = 294.56 PRESS = 0.0 - Etot = -15517.5057 EKtot = 3495.0720 EPtot = -19012.5777 - BOND = 27.5588 ANGLE = 25.5927 DIHED = 23.0100 - 1-4 NB = 14.3291 1-4 EEL = -640.2009 VDWAALS = 2763.3178 - EELEC = -21226.1851 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60584.9634 - Density = 0.9792 - DV/DL = -49.3336 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 374000 TIME(PS) = 768.000 TEMP(K) = 294.56 PRESS = 0.0 - Etot = -15517.5057 EKtot = 3495.0720 EPtot = -19012.5777 - BOND = 27.5588 ANGLE = 25.5927 DIHED = 23.0100 - 1-4 NB = 14.3291 1-4 EEL = -640.2009 VDWAALS = 2763.3178 - EELEC = -21226.1851 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60584.9634 - Density = 0.9792 - DV/DL = -49.3336 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 375000 TIME(PS) = 770.000 TEMP(K) = 293.87 PRESS = 0.0 - Etot = -15667.0911 EKtot = 3486.9204 EPtot = -19154.0115 - BOND = 28.9950 ANGLE = 24.8287 DIHED = 24.5532 - 1-4 NB = 15.7657 1-4 EEL = -646.7316 VDWAALS = 2782.9672 - EELEC = -21384.3898 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60403.9453 - Density = 0.9821 - DV/DL = -52.8185 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 375000 TIME(PS) = 770.000 TEMP(K) = 293.87 PRESS = 0.0 - Etot = -15667.0911 EKtot = 3486.9204 EPtot = -19154.0115 - BOND = 28.9950 ANGLE = 24.8287 DIHED = 24.5532 - 1-4 NB = 15.7657 1-4 EEL = -646.7316 VDWAALS = 2782.9672 - EELEC = -21384.3898 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60403.9453 - Density = 0.9821 - DV/DL = -52.8185 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 376000 TIME(PS) = 772.000 TEMP(K) = 294.29 PRESS = 0.0 - Etot = -15462.6760 EKtot = 3491.9355 EPtot = -18954.6115 - BOND = 21.5271 ANGLE = 23.2922 DIHED = 22.1918 - 1-4 NB = 15.9364 1-4 EEL = -637.8852 VDWAALS = 2754.6193 - EELEC = -21154.2931 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60043.6961 - Density = 0.9880 - DV/DL = -50.2169 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 376000 TIME(PS) = 772.000 TEMP(K) = 294.29 PRESS = 0.0 - Etot = -15462.6760 EKtot = 3491.9355 EPtot = -18954.6115 - BOND = 21.5271 ANGLE = 23.2922 DIHED = 22.1918 - 1-4 NB = 15.9364 1-4 EEL = -637.8852 VDWAALS = 2754.6193 - EELEC = -21154.2931 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60043.6961 - Density = 0.9880 - DV/DL = -50.2169 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 377000 TIME(PS) = 774.000 TEMP(K) = 299.19 PRESS = 0.0 - Etot = -15462.5945 EKtot = 3549.9990 EPtot = -19012.5935 - BOND = 22.1903 ANGLE = 25.5696 DIHED = 19.2717 - 1-4 NB = 16.3244 1-4 EEL = -639.8258 VDWAALS = 2767.4682 - EELEC = -21223.5919 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59812.0524 - Density = 0.9918 - DV/DL = -47.7433 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 377000 TIME(PS) = 774.000 TEMP(K) = 299.19 PRESS = 0.0 - Etot = -15462.5945 EKtot = 3549.9990 EPtot = -19012.5935 - BOND = 22.1903 ANGLE = 25.5696 DIHED = 19.2717 - 1-4 NB = 16.3244 1-4 EEL = -639.8258 VDWAALS = 2767.4682 - EELEC = -21223.5919 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59812.0524 - Density = 0.9918 - DV/DL = -47.7433 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 378000 TIME(PS) = 776.000 TEMP(K) = 301.84 PRESS = 0.0 - Etot = -15327.2960 EKtot = 3581.4468 EPtot = -18908.7428 - BOND = 21.3618 ANGLE = 23.2198 DIHED = 27.1088 - 1-4 NB = 16.6359 1-4 EEL = -642.5268 VDWAALS = 2814.0707 - EELEC = -21168.6129 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59840.5086 - Density = 0.9914 - DV/DL = -50.3154 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 378000 TIME(PS) = 776.000 TEMP(K) = 301.84 PRESS = 0.0 - Etot = -15327.2960 EKtot = 3581.4468 EPtot = -18908.7428 - BOND = 21.3618 ANGLE = 23.2198 DIHED = 27.1088 - 1-4 NB = 16.6359 1-4 EEL = -642.5268 VDWAALS = 2814.0707 - EELEC = -21168.6129 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59840.5086 - Density = 0.9914 - DV/DL = -50.3154 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 379000 TIME(PS) = 778.000 TEMP(K) = 298.49 PRESS = 0.0 - Etot = -15423.6693 EKtot = 3541.7925 EPtot = -18965.4617 - BOND = 21.8903 ANGLE = 21.7803 DIHED = 21.3786 - 1-4 NB = 15.5729 1-4 EEL = -637.4567 VDWAALS = 2876.7999 - EELEC = -21285.4270 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59613.4102 - Density = 0.9951 - DV/DL = -57.4641 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 379000 TIME(PS) = 778.000 TEMP(K) = 298.49 PRESS = 0.0 - Etot = -15423.6693 EKtot = 3541.7925 EPtot = -18965.4617 - BOND = 21.8903 ANGLE = 21.7803 DIHED = 21.3786 - 1-4 NB = 15.5729 1-4 EEL = -637.4567 VDWAALS = 2876.7999 - EELEC = -21285.4270 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59613.4102 - Density = 0.9951 - DV/DL = -57.4641 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.10722 - -| TI region 1 - - - NSTEP = 380000 TIME(PS) = 780.000 TEMP(K) = 298.31 PRESS = 0.0 - Etot = -15546.1232 EKtot = 3539.6326 EPtot = -19085.7557 - BOND = 15.2530 ANGLE = 25.5886 DIHED = 23.2217 - 1-4 NB = 14.1587 1-4 EEL = -638.1741 VDWAALS = 2731.4244 - EELEC = -21257.2281 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59904.6064 - Density = 0.9903 - DV/DL = -41.3373 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 380000 TIME(PS) = 780.000 TEMP(K) = 298.31 PRESS = 0.0 - Etot = -15546.1232 EKtot = 3539.6326 EPtot = -19085.7557 - BOND = 15.2530 ANGLE = 25.5886 DIHED = 23.2217 - 1-4 NB = 14.1587 1-4 EEL = -638.1741 VDWAALS = 2731.4244 - EELEC = -21257.2281 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59904.6064 - Density = 0.9903 - DV/DL = -41.3373 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 381000 TIME(PS) = 782.000 TEMP(K) = 301.93 PRESS = 0.0 - Etot = -15440.3401 EKtot = 3582.5159 EPtot = -19022.8560 - BOND = 20.7390 ANGLE = 16.4976 DIHED = 27.1668 - 1-4 NB = 14.5800 1-4 EEL = -633.4826 VDWAALS = 2749.5225 - EELEC = -21217.8794 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59783.2013 - Density = 0.9923 - DV/DL = -42.4855 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 381000 TIME(PS) = 782.000 TEMP(K) = 301.93 PRESS = 0.0 - Etot = -15440.3401 EKtot = 3582.5159 EPtot = -19022.8560 - BOND = 20.7390 ANGLE = 16.4976 DIHED = 27.1668 - 1-4 NB = 14.5800 1-4 EEL = -633.4826 VDWAALS = 2749.5225 - EELEC = -21217.8794 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59783.2013 - Density = 0.9923 - DV/DL = -42.4855 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 382000 TIME(PS) = 784.000 TEMP(K) = 302.17 PRESS = 0.0 - Etot = -15445.0068 EKtot = 3585.3562 EPtot = -19030.3630 - BOND = 21.5622 ANGLE = 24.2181 DIHED = 20.1966 - 1-4 NB = 15.8632 1-4 EEL = -644.1606 VDWAALS = 2734.3045 - EELEC = -21202.3470 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59544.1569 - Density = 0.9963 - DV/DL = -40.4017 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 382000 TIME(PS) = 784.000 TEMP(K) = 302.17 PRESS = 0.0 - Etot = -15445.0068 EKtot = 3585.3562 EPtot = -19030.3630 - BOND = 21.5622 ANGLE = 24.2181 DIHED = 20.1966 - 1-4 NB = 15.8632 1-4 EEL = -644.1606 VDWAALS = 2734.3045 - EELEC = -21202.3470 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59544.1569 - Density = 0.9963 - DV/DL = -40.4017 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 383000 TIME(PS) = 786.000 TEMP(K) = 297.06 PRESS = 0.0 - Etot = -15409.1364 EKtot = 3524.7534 EPtot = -18933.8898 - BOND = 26.2992 ANGLE = 27.5987 DIHED = 26.9287 - 1-4 NB = 15.8983 1-4 EEL = -636.4187 VDWAALS = 2744.9399 - EELEC = -21139.1360 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59693.4107 - Density = 0.9938 - DV/DL = -53.2791 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 383000 TIME(PS) = 786.000 TEMP(K) = 297.06 PRESS = 0.0 - Etot = -15409.1364 EKtot = 3524.7534 EPtot = -18933.8898 - BOND = 26.2992 ANGLE = 27.5987 DIHED = 26.9287 - 1-4 NB = 15.8983 1-4 EEL = -636.4187 VDWAALS = 2744.9399 - EELEC = -21139.1360 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59693.4107 - Density = 0.9938 - DV/DL = -53.2791 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 384000 TIME(PS) = 788.000 TEMP(K) = 292.65 PRESS = 0.0 - Etot = -15594.1287 EKtot = 3472.4421 EPtot = -19066.5709 - BOND = 21.8065 ANGLE = 18.6244 DIHED = 26.0289 - 1-4 NB = 15.1647 1-4 EEL = -644.1460 VDWAALS = 2787.4800 - EELEC = -21291.5294 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59987.4471 - Density = 0.9889 - DV/DL = -57.5550 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 384000 TIME(PS) = 788.000 TEMP(K) = 292.65 PRESS = 0.0 - Etot = -15594.1287 EKtot = 3472.4421 EPtot = -19066.5709 - BOND = 21.8065 ANGLE = 18.6244 DIHED = 26.0289 - 1-4 NB = 15.1647 1-4 EEL = -644.1460 VDWAALS = 2787.4800 - EELEC = -21291.5294 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59987.4471 - Density = 0.9889 - DV/DL = -57.5550 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 385000 TIME(PS) = 790.000 TEMP(K) = 295.13 PRESS = 0.0 - Etot = -15454.1391 EKtot = 3501.8955 EPtot = -18956.0346 - BOND = 16.3437 ANGLE = 25.1684 DIHED = 20.3903 - 1-4 NB = 16.1128 1-4 EEL = -638.2414 VDWAALS = 2849.7975 - EELEC = -21245.6059 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59366.6402 - Density = 0.9993 - DV/DL = -47.6418 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 385000 TIME(PS) = 790.000 TEMP(K) = 295.13 PRESS = 0.0 - Etot = -15454.1391 EKtot = 3501.8955 EPtot = -18956.0346 - BOND = 16.3437 ANGLE = 25.1684 DIHED = 20.3903 - 1-4 NB = 16.1128 1-4 EEL = -638.2414 VDWAALS = 2849.7975 - EELEC = -21245.6059 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59366.6402 - Density = 0.9993 - DV/DL = -47.6418 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 386000 TIME(PS) = 792.000 TEMP(K) = 294.75 PRESS = 0.0 - Etot = -15456.5474 EKtot = 3497.3240 EPtot = -18953.8714 - BOND = 16.2909 ANGLE = 18.2879 DIHED = 17.6297 - 1-4 NB = 15.1547 1-4 EEL = -632.3938 VDWAALS = 2770.7093 - EELEC = -21159.5500 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59751.4371 - Density = 0.9928 - DV/DL = -46.4490 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 386000 TIME(PS) = 792.000 TEMP(K) = 294.75 PRESS = 0.0 - Etot = -15456.5474 EKtot = 3497.3240 EPtot = -18953.8714 - BOND = 16.2909 ANGLE = 18.2879 DIHED = 17.6297 - 1-4 NB = 15.1547 1-4 EEL = -632.3938 VDWAALS = 2770.7093 - EELEC = -21159.5500 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59751.4371 - Density = 0.9928 - DV/DL = -46.4490 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 387000 TIME(PS) = 794.000 TEMP(K) = 298.66 PRESS = 0.0 - Etot = -15538.7368 EKtot = 3543.7871 EPtot = -19082.5239 - BOND = 20.1687 ANGLE = 20.7475 DIHED = 29.6218 - 1-4 NB = 16.8931 1-4 EEL = -643.6442 VDWAALS = 2804.0305 - EELEC = -21330.3413 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59872.7240 - Density = 0.9908 - DV/DL = -47.4339 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 387000 TIME(PS) = 794.000 TEMP(K) = 298.66 PRESS = 0.0 - Etot = -15538.7368 EKtot = 3543.7871 EPtot = -19082.5239 - BOND = 20.1687 ANGLE = 20.7475 DIHED = 29.6218 - 1-4 NB = 16.8931 1-4 EEL = -643.6442 VDWAALS = 2804.0305 - EELEC = -21330.3413 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59872.7240 - Density = 0.9908 - DV/DL = -47.4339 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 388000 TIME(PS) = 796.000 TEMP(K) = 295.59 PRESS = 0.0 - Etot = -15550.0509 EKtot = 3507.3862 EPtot = -19057.4371 - BOND = 14.0037 ANGLE = 26.4808 DIHED = 23.6600 - 1-4 NB = 17.4849 1-4 EEL = -640.2727 VDWAALS = 2781.1241 - EELEC = -21279.9179 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.2123 - Density = 0.9856 - DV/DL = -48.3389 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 388000 TIME(PS) = 796.000 TEMP(K) = 295.59 PRESS = 0.0 - Etot = -15550.0509 EKtot = 3507.3862 EPtot = -19057.4371 - BOND = 14.0037 ANGLE = 26.4808 DIHED = 23.6600 - 1-4 NB = 17.4849 1-4 EEL = -640.2727 VDWAALS = 2781.1241 - EELEC = -21279.9179 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.2123 - Density = 0.9856 - DV/DL = -48.3389 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 389000 TIME(PS) = 798.000 TEMP(K) = 300.27 PRESS = 0.0 - Etot = -15411.8690 EKtot = 3562.8386 EPtot = -18974.7076 - BOND = 18.6260 ANGLE = 22.1513 DIHED = 24.4169 - 1-4 NB = 13.7764 1-4 EEL = -633.7208 VDWAALS = 2675.6453 - EELEC = -21095.6027 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60530.7115 - Density = 0.9801 - DV/DL = -50.3967 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 389000 TIME(PS) = 798.000 TEMP(K) = 300.27 PRESS = 0.0 - Etot = -15411.8690 EKtot = 3562.8386 EPtot = -18974.7076 - BOND = 18.6260 ANGLE = 22.1513 DIHED = 24.4169 - 1-4 NB = 13.7764 1-4 EEL = -633.7208 VDWAALS = 2675.6453 - EELEC = -21095.6027 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60530.7115 - Density = 0.9801 - DV/DL = -50.3967 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.26732 - -| TI region 1 - - - NSTEP = 390000 TIME(PS) = 800.000 TEMP(K) = 297.18 PRESS = 0.0 - Etot = -15387.4756 EKtot = 3526.2524 EPtot = -18913.7281 - BOND = 22.9441 ANGLE = 18.2438 DIHED = 22.1785 - 1-4 NB = 15.9241 1-4 EEL = -637.6558 VDWAALS = 2773.7773 - EELEC = -21129.1401 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60752.1540 - Density = 0.9765 - DV/DL = -44.7072 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 390000 TIME(PS) = 800.000 TEMP(K) = 297.18 PRESS = 0.0 - Etot = -15387.4756 EKtot = 3526.2524 EPtot = -18913.7281 - BOND = 22.9441 ANGLE = 18.2438 DIHED = 22.1785 - 1-4 NB = 15.9241 1-4 EEL = -637.6558 VDWAALS = 2773.7773 - EELEC = -21129.1401 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60752.1540 - Density = 0.9765 - DV/DL = -44.7072 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 391000 TIME(PS) = 802.000 TEMP(K) = 295.98 PRESS = 0.0 - Etot = -15430.8500 EKtot = 3511.9146 EPtot = -18942.7645 - BOND = 20.2312 ANGLE = 22.1320 DIHED = 27.7265 - 1-4 NB = 18.1257 1-4 EEL = -644.2939 VDWAALS = 2824.1421 - EELEC = -21210.8281 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60552.2190 - Density = 0.9797 - DV/DL = -52.6512 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 391000 TIME(PS) = 802.000 TEMP(K) = 295.98 PRESS = 0.0 - Etot = -15430.8500 EKtot = 3511.9146 EPtot = -18942.7645 - BOND = 20.2312 ANGLE = 22.1320 DIHED = 27.7265 - 1-4 NB = 18.1257 1-4 EEL = -644.2939 VDWAALS = 2824.1421 - EELEC = -21210.8281 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60552.2190 - Density = 0.9797 - DV/DL = -52.6512 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 392000 TIME(PS) = 804.000 TEMP(K) = 296.56 PRESS = 0.0 - Etot = -15563.9724 EKtot = 3518.8428 EPtot = -19082.8152 - BOND = 25.1456 ANGLE = 21.3856 DIHED = 21.8260 - 1-4 NB = 16.0772 1-4 EEL = -635.4749 VDWAALS = 2743.2558 - EELEC = -21275.0304 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60131.3699 - Density = 0.9866 - DV/DL = -45.0078 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 392000 TIME(PS) = 804.000 TEMP(K) = 296.56 PRESS = 0.0 - Etot = -15563.9724 EKtot = 3518.8428 EPtot = -19082.8152 - BOND = 25.1456 ANGLE = 21.3856 DIHED = 21.8260 - 1-4 NB = 16.0772 1-4 EEL = -635.4749 VDWAALS = 2743.2558 - EELEC = -21275.0304 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60131.3699 - Density = 0.9866 - DV/DL = -45.0078 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 393000 TIME(PS) = 806.000 TEMP(K) = 295.85 PRESS = 0.0 - Etot = -15506.5813 EKtot = 3510.3633 EPtot = -19016.9445 - BOND = 20.1498 ANGLE = 22.6646 DIHED = 24.1913 - 1-4 NB = 15.8590 1-4 EEL = -641.3233 VDWAALS = 2772.5316 - EELEC = -21231.0174 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60186.7489 - Density = 0.9857 - DV/DL = -41.6330 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 393000 TIME(PS) = 806.000 TEMP(K) = 295.85 PRESS = 0.0 - Etot = -15506.5813 EKtot = 3510.3633 EPtot = -19016.9445 - BOND = 20.1498 ANGLE = 22.6646 DIHED = 24.1913 - 1-4 NB = 15.8590 1-4 EEL = -641.3233 VDWAALS = 2772.5316 - EELEC = -21231.0174 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60186.7489 - Density = 0.9857 - DV/DL = -41.6330 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 394000 TIME(PS) = 808.000 TEMP(K) = 305.44 PRESS = 0.0 - Etot = -15233.5498 EKtot = 3624.2100 EPtot = -18857.7598 - BOND = 22.2214 ANGLE = 29.1330 DIHED = 28.1838 - 1-4 NB = 13.0509 1-4 EEL = -635.9370 VDWAALS = 2783.0447 - EELEC = -21097.4565 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60467.2339 - Density = 0.9811 - DV/DL = -45.3075 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 394000 TIME(PS) = 808.000 TEMP(K) = 305.44 PRESS = 0.0 - Etot = -15233.5498 EKtot = 3624.2100 EPtot = -18857.7598 - BOND = 22.2214 ANGLE = 29.1330 DIHED = 28.1838 - 1-4 NB = 13.0509 1-4 EEL = -635.9370 VDWAALS = 2783.0447 - EELEC = -21097.4565 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60467.2339 - Density = 0.9811 - DV/DL = -45.3075 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 395000 TIME(PS) = 810.000 TEMP(K) = 296.72 PRESS = 0.0 - Etot = -15393.6606 EKtot = 3520.7456 EPtot = -18914.4062 - BOND = 18.2995 ANGLE = 26.3268 DIHED = 31.3927 - 1-4 NB = 13.0594 1-4 EEL = -635.0434 VDWAALS = 2729.5015 - EELEC = -21097.9426 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60672.9622 - Density = 0.9778 - DV/DL = -54.7283 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 395000 TIME(PS) = 810.000 TEMP(K) = 296.72 PRESS = 0.0 - Etot = -15393.6606 EKtot = 3520.7456 EPtot = -18914.4062 - BOND = 18.2995 ANGLE = 26.3268 DIHED = 31.3927 - 1-4 NB = 13.0594 1-4 EEL = -635.0434 VDWAALS = 2729.5015 - EELEC = -21097.9426 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60672.9622 - Density = 0.9778 - DV/DL = -54.7283 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 396000 TIME(PS) = 812.000 TEMP(K) = 289.05 PRESS = 0.0 - Etot = -15510.8667 EKtot = 3429.7485 EPtot = -18940.6152 - BOND = 21.3626 ANGLE = 21.5498 DIHED = 25.9633 - 1-4 NB = 14.7523 1-4 EEL = -637.0592 VDWAALS = 2677.4863 - EELEC = -21064.6704 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59924.2794 - Density = 0.9900 - DV/DL = -50.1081 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 396000 TIME(PS) = 812.000 TEMP(K) = 289.05 PRESS = 0.0 - Etot = -15510.8667 EKtot = 3429.7485 EPtot = -18940.6152 - BOND = 21.3626 ANGLE = 21.5498 DIHED = 25.9633 - 1-4 NB = 14.7523 1-4 EEL = -637.0592 VDWAALS = 2677.4863 - EELEC = -21064.6704 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59924.2794 - Density = 0.9900 - DV/DL = -50.1081 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 397000 TIME(PS) = 814.000 TEMP(K) = 294.31 PRESS = 0.0 - Etot = -15597.2773 EKtot = 3492.1914 EPtot = -19089.4687 - BOND = 25.3612 ANGLE = 26.2251 DIHED = 26.2246 - 1-4 NB = 15.9770 1-4 EEL = -644.1090 VDWAALS = 2929.9739 - EELEC = -21469.1215 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59981.2041 - Density = 0.9890 - DV/DL = -47.0255 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 397000 TIME(PS) = 814.000 TEMP(K) = 294.31 PRESS = 0.0 - Etot = -15597.2773 EKtot = 3492.1914 EPtot = -19089.4687 - BOND = 25.3612 ANGLE = 26.2251 DIHED = 26.2246 - 1-4 NB = 15.9770 1-4 EEL = -644.1090 VDWAALS = 2929.9739 - EELEC = -21469.1215 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59981.2041 - Density = 0.9890 - DV/DL = -47.0255 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 398000 TIME(PS) = 816.000 TEMP(K) = 298.81 PRESS = 0.0 - Etot = -15397.2482 EKtot = 3545.5461 EPtot = -18942.7943 - BOND = 16.0503 ANGLE = 16.7651 DIHED = 31.6562 - 1-4 NB = 15.0983 1-4 EEL = -635.9698 VDWAALS = 2743.5737 - EELEC = -21129.9681 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60236.1237 - Density = 0.9848 - DV/DL = -56.0950 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 398000 TIME(PS) = 816.000 TEMP(K) = 298.81 PRESS = 0.0 - Etot = -15397.2482 EKtot = 3545.5461 EPtot = -18942.7943 - BOND = 16.0503 ANGLE = 16.7651 DIHED = 31.6562 - 1-4 NB = 15.0983 1-4 EEL = -635.9698 VDWAALS = 2743.5737 - EELEC = -21129.9681 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60236.1237 - Density = 0.9848 - DV/DL = -56.0950 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 399000 TIME(PS) = 818.000 TEMP(K) = 296.67 PRESS = 0.0 - Etot = -15425.8435 EKtot = 3520.1499 EPtot = -18945.9934 - BOND = 17.4684 ANGLE = 18.4318 DIHED = 19.0963 - 1-4 NB = 15.1144 1-4 EEL = -639.3217 VDWAALS = 2771.8792 - EELEC = -21148.6619 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60628.2701 - Density = 0.9785 - DV/DL = -54.5438 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 399000 TIME(PS) = 818.000 TEMP(K) = 296.67 PRESS = 0.0 - Etot = -15425.8435 EKtot = 3520.1499 EPtot = -18945.9934 - BOND = 17.4684 ANGLE = 18.4318 DIHED = 19.0963 - 1-4 NB = 15.1144 1-4 EEL = -639.3217 VDWAALS = 2771.8792 - EELEC = -21148.6619 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60628.2701 - Density = 0.9785 - DV/DL = -54.5438 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.21320 -wrapping first mol.: 0.00000 0.00000 34.21320 - -| TI region 1 - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 296.80 PRESS = 0.0 - Etot = -15582.7261 EKtot = 3521.6763 EPtot = -19104.4024 - BOND = 17.7622 ANGLE = 19.7310 DIHED = 22.2203 - 1-4 NB = 17.2505 1-4 EEL = -637.8189 VDWAALS = 2716.2198 - EELEC = -21259.7674 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60464.7548 - Density = 0.9811 - DV/DL = -47.9224 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 296.80 PRESS = 0.0 - Etot = -15582.7261 EKtot = 3521.6763 EPtot = -19104.4024 - BOND = 17.7622 ANGLE = 19.7310 DIHED = 22.2203 - 1-4 NB = 17.2505 1-4 EEL = -637.8189 VDWAALS = 2716.2198 - EELEC = -21259.7674 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60464.7548 - Density = 0.9811 - DV/DL = -47.9224 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 297.90 PRESS = 0.0 - Etot = -15467.9506 EKtot = 3534.6823 EPtot = -19002.6329 - BOND = 21.3975 ANGLE = 23.5580 DIHED = 23.4755 - 1-4 NB = 15.6623 1-4 EEL = -639.9569 VDWAALS = 2773.7183 - EELEC = -21220.4876 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.0503 - Density = 0.9874 - DV/DL = -48.4235 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.96 PRESS = 0.0 - Etot = 86.8980 EKtot = 47.0102 EPtot = 70.2859 - BOND = 4.0369 ANGLE = 3.8301 DIHED = 3.8477 - 1-4 NB = 1.4551 1-4 EEL = 4.2291 VDWAALS = 69.7302 - EELEC = 113.2386 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 335.6223 - Density = 0.0055 - DV/DL = 3.8172 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 297.90 PRESS = 0.0 - Etot = -15467.9506 EKtot = 3534.6823 EPtot = -19002.6329 - BOND = 21.3975 ANGLE = 23.5580 DIHED = 23.4755 - 1-4 NB = 15.6623 1-4 EEL = -639.9569 VDWAALS = 2773.7183 - EELEC = -21220.4876 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.0503 - Density = 0.9874 - DV/DL = -48.4235 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.96 PRESS = 0.0 - Etot = 86.8980 EKtot = 47.0102 EPtot = 70.2859 - BOND = 4.0369 ANGLE = 3.8301 DIHED = 3.8477 - 1-4 NB = 1.4551 1-4 EEL = 4.2291 VDWAALS = 69.7302 - EELEC = 113.2386 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 335.6223 - Density = 0.0055 - DV/DL = 3.8172 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.96 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -47.9372 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -47.9372 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 401000 TIME(PS) = 822.000 TEMP(K) = 292.84 PRESS = 0.0 - Etot = -15482.7315 EKtot = 3474.7524 EPtot = -18957.4840 - BOND = 22.2061 ANGLE = 30.0780 DIHED = 16.6699 - 1-4 NB = 14.0537 1-4 EEL = -634.6369 VDWAALS = 2913.2125 - EELEC = -21319.0673 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60406.7264 - Density = 0.9821 - DV/DL = -51.8586 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 401000 TIME(PS) = 822.000 TEMP(K) = 292.84 PRESS = 0.0 - Etot = -15482.7315 EKtot = 3474.7524 EPtot = -18957.4840 - BOND = 22.2061 ANGLE = 30.0780 DIHED = 16.6699 - 1-4 NB = 14.0537 1-4 EEL = -634.6369 VDWAALS = 2913.2125 - EELEC = -21319.0673 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60406.7264 - Density = 0.9821 - DV/DL = -51.8586 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 402000 TIME(PS) = 824.000 TEMP(K) = 296.00 PRESS = 0.0 - Etot = -15521.1403 EKtot = 3512.2236 EPtot = -19033.3640 - BOND = 23.3560 ANGLE = 32.3723 DIHED = 21.4895 - 1-4 NB = 13.3692 1-4 EEL = -634.0900 VDWAALS = 2698.2039 - EELEC = -21188.0647 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60300.0183 - Density = 0.9838 - DV/DL = -45.6392 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 402000 TIME(PS) = 824.000 TEMP(K) = 296.00 PRESS = 0.0 - Etot = -15521.1403 EKtot = 3512.2236 EPtot = -19033.3640 - BOND = 23.3560 ANGLE = 32.3723 DIHED = 21.4895 - 1-4 NB = 13.3692 1-4 EEL = -634.0900 VDWAALS = 2698.2039 - EELEC = -21188.0647 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60300.0183 - Density = 0.9838 - DV/DL = -45.6392 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 403000 TIME(PS) = 826.000 TEMP(K) = 296.01 PRESS = 0.0 - Etot = -15657.0378 EKtot = 3512.2722 EPtot = -19169.3100 - BOND = 17.0721 ANGLE = 19.7104 DIHED = 24.6306 - 1-4 NB = 16.8799 1-4 EEL = -638.6733 VDWAALS = 2877.6933 - EELEC = -21486.6230 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60353.7947 - Density = 0.9829 - DV/DL = -50.7890 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 403000 TIME(PS) = 826.000 TEMP(K) = 296.01 PRESS = 0.0 - Etot = -15657.0378 EKtot = 3512.2722 EPtot = -19169.3100 - BOND = 17.0721 ANGLE = 19.7104 DIHED = 24.6306 - 1-4 NB = 16.8799 1-4 EEL = -638.6733 VDWAALS = 2877.6933 - EELEC = -21486.6230 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60353.7947 - Density = 0.9829 - DV/DL = -50.7890 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 404000 TIME(PS) = 828.000 TEMP(K) = 298.67 PRESS = 0.0 - Etot = -15481.8340 EKtot = 3543.9011 EPtot = -19025.7351 - BOND = 20.5939 ANGLE = 24.1511 DIHED = 26.3062 - 1-4 NB = 15.6410 1-4 EEL = -636.7192 VDWAALS = 2697.9489 - EELEC = -21173.6572 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60013.4889 - Density = 0.9885 - DV/DL = -53.6703 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 404000 TIME(PS) = 828.000 TEMP(K) = 298.67 PRESS = 0.0 - Etot = -15481.8340 EKtot = 3543.9011 EPtot = -19025.7351 - BOND = 20.5939 ANGLE = 24.1511 DIHED = 26.3062 - 1-4 NB = 15.6410 1-4 EEL = -636.7192 VDWAALS = 2697.9489 - EELEC = -21173.6572 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60013.4889 - Density = 0.9885 - DV/DL = -53.6703 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 405000 TIME(PS) = 830.000 TEMP(K) = 292.63 PRESS = 0.0 - Etot = -15658.1481 EKtot = 3472.1855 EPtot = -19130.3337 - BOND = 27.6418 ANGLE = 22.4528 DIHED = 22.1300 - 1-4 NB = 14.1862 1-4 EEL = -642.1553 VDWAALS = 2794.7386 - EELEC = -21369.3277 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59716.6295 - Density = 0.9934 - DV/DL = -47.8347 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 405000 TIME(PS) = 830.000 TEMP(K) = 292.63 PRESS = 0.0 - Etot = -15658.1481 EKtot = 3472.1855 EPtot = -19130.3337 - BOND = 27.6418 ANGLE = 22.4528 DIHED = 22.1300 - 1-4 NB = 14.1862 1-4 EEL = -642.1553 VDWAALS = 2794.7386 - EELEC = -21369.3277 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59716.6295 - Density = 0.9934 - DV/DL = -47.8347 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 406000 TIME(PS) = 832.000 TEMP(K) = 302.26 PRESS = 0.0 - Etot = -15482.8071 EKtot = 3586.5034 EPtot = -19069.3105 - BOND = 15.2821 ANGLE = 21.2000 DIHED = 23.6297 - 1-4 NB = 19.3221 1-4 EEL = -642.9155 VDWAALS = 2768.0585 - EELEC = -21273.8874 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60024.0939 - Density = 0.9883 - DV/DL = -52.4393 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 406000 TIME(PS) = 832.000 TEMP(K) = 302.26 PRESS = 0.0 - Etot = -15482.8071 EKtot = 3586.5034 EPtot = -19069.3105 - BOND = 15.2821 ANGLE = 21.2000 DIHED = 23.6297 - 1-4 NB = 19.3221 1-4 EEL = -642.9155 VDWAALS = 2768.0585 - EELEC = -21273.8874 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60024.0939 - Density = 0.9883 - DV/DL = -52.4393 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 407000 TIME(PS) = 834.000 TEMP(K) = 297.18 PRESS = 0.0 - Etot = -15479.4730 EKtot = 3526.1470 EPtot = -19005.6199 - BOND = 23.5832 ANGLE = 15.3007 DIHED = 23.6220 - 1-4 NB = 17.0043 1-4 EEL = -641.4435 VDWAALS = 2744.3453 - EELEC = -21188.0319 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59790.2436 - Density = 0.9922 - DV/DL = -47.8017 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 407000 TIME(PS) = 834.000 TEMP(K) = 297.18 PRESS = 0.0 - Etot = -15479.4730 EKtot = 3526.1470 EPtot = -19005.6199 - BOND = 23.5832 ANGLE = 15.3007 DIHED = 23.6220 - 1-4 NB = 17.0043 1-4 EEL = -641.4435 VDWAALS = 2744.3453 - EELEC = -21188.0319 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59790.2436 - Density = 0.9922 - DV/DL = -47.8017 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 408000 TIME(PS) = 836.000 TEMP(K) = 292.96 PRESS = 0.0 - Etot = -15498.8593 EKtot = 3476.1599 EPtot = -18975.0192 - BOND = 24.3905 ANGLE = 23.1024 DIHED = 23.4174 - 1-4 NB = 14.3800 1-4 EEL = -635.5540 VDWAALS = 2809.2460 - EELEC = -21234.0014 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59743.1110 - Density = 0.9930 - DV/DL = -47.8130 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 408000 TIME(PS) = 836.000 TEMP(K) = 292.96 PRESS = 0.0 - Etot = -15498.8593 EKtot = 3476.1599 EPtot = -18975.0192 - BOND = 24.3905 ANGLE = 23.1024 DIHED = 23.4174 - 1-4 NB = 14.3800 1-4 EEL = -635.5540 VDWAALS = 2809.2460 - EELEC = -21234.0014 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59743.1110 - Density = 0.9930 - DV/DL = -47.8130 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 409000 TIME(PS) = 838.000 TEMP(K) = 301.17 PRESS = 0.0 - Etot = -15444.4169 EKtot = 3573.5266 EPtot = -19017.9435 - BOND = 23.7692 ANGLE = 19.8138 DIHED = 22.6792 - 1-4 NB = 14.1856 1-4 EEL = -641.5394 VDWAALS = 2670.3175 - EELEC = -21127.1694 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59628.2422 - Density = 0.9949 - DV/DL = -50.7022 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 409000 TIME(PS) = 838.000 TEMP(K) = 301.17 PRESS = 0.0 - Etot = -15444.4169 EKtot = 3573.5266 EPtot = -19017.9435 - BOND = 23.7692 ANGLE = 19.8138 DIHED = 22.6792 - 1-4 NB = 14.1856 1-4 EEL = -641.5394 VDWAALS = 2670.3175 - EELEC = -21127.1694 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59628.2422 - Density = 0.9949 - DV/DL = -50.7022 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.16261 - -| TI region 1 - - - NSTEP = 410000 TIME(PS) = 840.000 TEMP(K) = 294.20 PRESS = 0.0 - Etot = -15586.6602 EKtot = 3490.8054 EPtot = -19077.4656 - BOND = 18.2344 ANGLE = 18.9314 DIHED = 17.2350 - 1-4 NB = 16.2409 1-4 EEL = -640.1632 VDWAALS = 2820.2766 - EELEC = -21328.2207 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60196.9799 - Density = 0.9855 - DV/DL = -47.8219 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 410000 TIME(PS) = 840.000 TEMP(K) = 294.20 PRESS = 0.0 - Etot = -15586.6602 EKtot = 3490.8054 EPtot = -19077.4656 - BOND = 18.2344 ANGLE = 18.9314 DIHED = 17.2350 - 1-4 NB = 16.2409 1-4 EEL = -640.1632 VDWAALS = 2820.2766 - EELEC = -21328.2207 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60196.9799 - Density = 0.9855 - DV/DL = -47.8219 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 411000 TIME(PS) = 842.000 TEMP(K) = 296.82 PRESS = 0.0 - Etot = -15432.3860 EKtot = 3521.9658 EPtot = -18954.3518 - BOND = 20.6313 ANGLE = 23.5130 DIHED = 23.9634 - 1-4 NB = 14.9811 1-4 EEL = -642.0886 VDWAALS = 2758.1529 - EELEC = -21153.5049 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60351.0591 - Density = 0.9830 - DV/DL = -52.4286 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 411000 TIME(PS) = 842.000 TEMP(K) = 296.82 PRESS = 0.0 - Etot = -15432.3860 EKtot = 3521.9658 EPtot = -18954.3518 - BOND = 20.6313 ANGLE = 23.5130 DIHED = 23.9634 - 1-4 NB = 14.9811 1-4 EEL = -642.0886 VDWAALS = 2758.1529 - EELEC = -21153.5049 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60351.0591 - Density = 0.9830 - DV/DL = -52.4286 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 412000 TIME(PS) = 844.000 TEMP(K) = 300.75 PRESS = 0.0 - Etot = -15420.2658 EKtot = 3568.5146 EPtot = -18988.7805 - BOND = 21.2252 ANGLE = 28.6850 DIHED = 18.9112 - 1-4 NB = 14.5499 1-4 EEL = -640.9625 VDWAALS = 2753.0010 - EELEC = -21184.1902 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59919.9792 - Density = 0.9900 - DV/DL = -51.1534 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 412000 TIME(PS) = 844.000 TEMP(K) = 300.75 PRESS = 0.0 - Etot = -15420.2658 EKtot = 3568.5146 EPtot = -18988.7805 - BOND = 21.2252 ANGLE = 28.6850 DIHED = 18.9112 - 1-4 NB = 14.5499 1-4 EEL = -640.9625 VDWAALS = 2753.0010 - EELEC = -21184.1902 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59919.9792 - Density = 0.9900 - DV/DL = -51.1534 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 413000 TIME(PS) = 846.000 TEMP(K) = 293.82 PRESS = 0.0 - Etot = -15498.2600 EKtot = 3486.3010 EPtot = -18984.5610 - BOND = 24.3400 ANGLE = 23.4721 DIHED = 20.2786 - 1-4 NB = 15.4142 1-4 EEL = -635.0840 VDWAALS = 2782.2161 - EELEC = -21215.1980 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60552.1183 - Density = 0.9797 - DV/DL = -54.6239 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 413000 TIME(PS) = 846.000 TEMP(K) = 293.82 PRESS = 0.0 - Etot = -15498.2600 EKtot = 3486.3010 EPtot = -18984.5610 - BOND = 24.3400 ANGLE = 23.4721 DIHED = 20.2786 - 1-4 NB = 15.4142 1-4 EEL = -635.0840 VDWAALS = 2782.2161 - EELEC = -21215.1980 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60552.1183 - Density = 0.9797 - DV/DL = -54.6239 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 414000 TIME(PS) = 848.000 TEMP(K) = 292.23 PRESS = 0.0 - Etot = -15510.4121 EKtot = 3467.4375 EPtot = -18977.8496 - BOND = 21.3560 ANGLE = 29.6443 DIHED = 23.3219 - 1-4 NB = 16.4033 1-4 EEL = -638.9247 VDWAALS = 2738.4246 - EELEC = -21168.0748 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59827.6457 - Density = 0.9916 - DV/DL = -38.7536 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 414000 TIME(PS) = 848.000 TEMP(K) = 292.23 PRESS = 0.0 - Etot = -15510.4121 EKtot = 3467.4375 EPtot = -18977.8496 - BOND = 21.3560 ANGLE = 29.6443 DIHED = 23.3219 - 1-4 NB = 16.4033 1-4 EEL = -638.9247 VDWAALS = 2738.4246 - EELEC = -21168.0748 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59827.6457 - Density = 0.9916 - DV/DL = -38.7536 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 415000 TIME(PS) = 850.000 TEMP(K) = 301.58 PRESS = 0.0 - Etot = -15443.8352 EKtot = 3578.4358 EPtot = -19022.2710 - BOND = 15.7795 ANGLE = 25.2098 DIHED = 30.1826 - 1-4 NB = 18.6131 1-4 EEL = -643.3601 VDWAALS = 2768.3932 - EELEC = -21237.0891 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59963.1208 - Density = 0.9893 - DV/DL = -47.5359 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 415000 TIME(PS) = 850.000 TEMP(K) = 301.58 PRESS = 0.0 - Etot = -15443.8355 EKtot = 3578.4355 EPtot = -19022.2710 - BOND = 15.7795 ANGLE = 25.2098 DIHED = 30.1826 - 1-4 NB = 18.6131 1-4 EEL = -643.3601 VDWAALS = 2768.3932 - EELEC = -21237.0891 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59963.1208 - Density = 0.9893 - DV/DL = -47.5359 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 416000 TIME(PS) = 852.000 TEMP(K) = 297.49 PRESS = 0.0 - Etot = -15502.5119 EKtot = 3529.8721 EPtot = -19032.3840 - BOND = 25.0548 ANGLE = 21.4348 DIHED = 21.1794 - 1-4 NB = 15.4570 1-4 EEL = -639.4763 VDWAALS = 2884.6243 - EELEC = -21360.6579 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59730.9604 - Density = 0.9932 - DV/DL = -50.9252 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 416000 TIME(PS) = 852.000 TEMP(K) = 297.49 PRESS = 0.0 - Etot = -15502.5119 EKtot = 3529.8721 EPtot = -19032.3840 - BOND = 25.0548 ANGLE = 21.4348 DIHED = 21.1794 - 1-4 NB = 15.4570 1-4 EEL = -639.4763 VDWAALS = 2884.6243 - EELEC = -21360.6579 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59730.9604 - Density = 0.9932 - DV/DL = -50.9252 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 417000 TIME(PS) = 854.000 TEMP(K) = 300.49 PRESS = 0.0 - Etot = -15455.0802 EKtot = 3565.4338 EPtot = -19020.5141 - BOND = 15.7368 ANGLE = 25.6529 DIHED = 16.6164 - 1-4 NB = 14.5794 1-4 EEL = -641.4019 VDWAALS = 2824.8202 - EELEC = -21276.5178 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59666.6740 - Density = 0.9942 - DV/DL = -55.0963 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 417000 TIME(PS) = 854.000 TEMP(K) = 300.49 PRESS = 0.0 - Etot = -15455.0802 EKtot = 3565.4338 EPtot = -19020.5141 - BOND = 15.7368 ANGLE = 25.6529 DIHED = 16.6164 - 1-4 NB = 14.5794 1-4 EEL = -641.4019 VDWAALS = 2824.8202 - EELEC = -21276.5178 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59666.6740 - Density = 0.9942 - DV/DL = -55.0963 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 418000 TIME(PS) = 856.000 TEMP(K) = 291.91 PRESS = 0.0 - Etot = -15492.1159 EKtot = 3463.6704 EPtot = -18955.7863 - BOND = 21.9174 ANGLE = 29.3300 DIHED = 18.4105 - 1-4 NB = 15.8067 1-4 EEL = -644.0763 VDWAALS = 2751.1949 - EELEC = -21148.3695 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60013.0042 - Density = 0.9885 - DV/DL = -45.0024 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 418000 TIME(PS) = 856.000 TEMP(K) = 291.91 PRESS = 0.0 - Etot = -15492.1159 EKtot = 3463.6704 EPtot = -18955.7863 - BOND = 21.9174 ANGLE = 29.3300 DIHED = 18.4105 - 1-4 NB = 15.8067 1-4 EEL = -644.0763 VDWAALS = 2751.1949 - EELEC = -21148.3695 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60013.0042 - Density = 0.9885 - DV/DL = -45.0024 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 419000 TIME(PS) = 858.000 TEMP(K) = 296.58 PRESS = 0.0 - Etot = -15425.6222 EKtot = 3519.1030 EPtot = -18944.7253 - BOND = 25.9955 ANGLE = 24.8171 DIHED = 26.9883 - 1-4 NB = 15.2002 1-4 EEL = -636.3492 VDWAALS = 2727.8018 - EELEC = -21129.1790 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59647.6725 - Density = 0.9946 - DV/DL = -50.4641 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 419000 TIME(PS) = 858.000 TEMP(K) = 296.58 PRESS = 0.0 - Etot = -15425.6222 EKtot = 3519.1030 EPtot = -18944.7253 - BOND = 25.9955 ANGLE = 24.8171 DIHED = 26.9883 - 1-4 NB = 15.2002 1-4 EEL = -636.3492 VDWAALS = 2727.8018 - EELEC = -21129.1790 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59647.6725 - Density = 0.9946 - DV/DL = -50.4641 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.14136 - -| TI region 1 - - - NSTEP = 420000 TIME(PS) = 860.000 TEMP(K) = 303.13 PRESS = 0.0 - Etot = -15475.7347 EKtot = 3596.8052 EPtot = -19072.5399 - BOND = 20.6056 ANGLE = 25.9640 DIHED = 22.9125 - 1-4 NB = 16.4362 1-4 EEL = -643.5043 VDWAALS = 2783.3706 - EELEC = -21298.3246 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60084.6936 - Density = 0.9873 - DV/DL = -47.8964 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 420000 TIME(PS) = 860.000 TEMP(K) = 303.13 PRESS = 0.0 - Etot = -15475.7347 EKtot = 3596.8052 EPtot = -19072.5399 - BOND = 20.6056 ANGLE = 25.9640 DIHED = 22.9125 - 1-4 NB = 16.4362 1-4 EEL = -643.5043 VDWAALS = 2783.3706 - EELEC = -21298.3246 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60084.6936 - Density = 0.9873 - DV/DL = -47.8964 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 421000 TIME(PS) = 862.000 TEMP(K) = 298.29 PRESS = 0.0 - Etot = -15392.2274 EKtot = 3539.3315 EPtot = -18931.5589 - BOND = 19.9426 ANGLE = 29.9866 DIHED = 28.5456 - 1-4 NB = 15.8185 1-4 EEL = -636.6178 VDWAALS = 2820.3438 - EELEC = -21209.5782 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60177.5732 - Density = 0.9858 - DV/DL = -56.5457 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 421000 TIME(PS) = 862.000 TEMP(K) = 298.29 PRESS = 0.0 - Etot = -15392.2274 EKtot = 3539.3315 EPtot = -18931.5589 - BOND = 19.9426 ANGLE = 29.9866 DIHED = 28.5456 - 1-4 NB = 15.8185 1-4 EEL = -636.6178 VDWAALS = 2820.3438 - EELEC = -21209.5782 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60177.5732 - Density = 0.9858 - DV/DL = -56.5457 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 422000 TIME(PS) = 864.000 TEMP(K) = 297.69 PRESS = 0.0 - Etot = -15601.0479 EKtot = 3532.2114 EPtot = -19133.2593 - BOND = 19.6675 ANGLE = 25.2465 DIHED = 30.6117 - 1-4 NB = 15.3200 1-4 EEL = -638.8183 VDWAALS = 2845.5822 - EELEC = -21430.8688 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60159.2234 - Density = 0.9861 - DV/DL = -49.0959 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 422000 TIME(PS) = 864.000 TEMP(K) = 297.69 PRESS = 0.0 - Etot = -15601.0479 EKtot = 3532.2114 EPtot = -19133.2593 - BOND = 19.6675 ANGLE = 25.2465 DIHED = 30.6117 - 1-4 NB = 15.3200 1-4 EEL = -638.8183 VDWAALS = 2845.5822 - EELEC = -21430.8688 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60159.2234 - Density = 0.9861 - DV/DL = -49.0959 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 423000 TIME(PS) = 866.000 TEMP(K) = 296.39 PRESS = 0.0 - Etot = -15410.3614 EKtot = 3516.8135 EPtot = -18927.1748 - BOND = 14.7240 ANGLE = 17.2937 DIHED = 27.5241 - 1-4 NB = 15.3671 1-4 EEL = -635.7968 VDWAALS = 2776.9980 - EELEC = -21143.2849 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59465.3484 - Density = 0.9976 - DV/DL = -51.4865 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 423000 TIME(PS) = 866.000 TEMP(K) = 296.39 PRESS = 0.0 - Etot = -15410.3614 EKtot = 3516.8135 EPtot = -18927.1748 - BOND = 14.7240 ANGLE = 17.2937 DIHED = 27.5241 - 1-4 NB = 15.3671 1-4 EEL = -635.7968 VDWAALS = 2776.9980 - EELEC = -21143.2849 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59465.3484 - Density = 0.9976 - DV/DL = -51.4865 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 424000 TIME(PS) = 868.000 TEMP(K) = 300.61 PRESS = 0.0 - Etot = -15419.2026 EKtot = 3566.9380 EPtot = -18986.1406 - BOND = 22.6422 ANGLE = 26.7667 DIHED = 24.1729 - 1-4 NB = 14.2130 1-4 EEL = -637.4028 VDWAALS = 2772.8747 - EELEC = -21209.4073 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60524.9634 - Density = 0.9801 - DV/DL = -47.0062 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 424000 TIME(PS) = 868.000 TEMP(K) = 300.61 PRESS = 0.0 - Etot = -15419.2026 EKtot = 3566.9380 EPtot = -18986.1406 - BOND = 22.6422 ANGLE = 26.7667 DIHED = 24.1729 - 1-4 NB = 14.2130 1-4 EEL = -637.4028 VDWAALS = 2772.8747 - EELEC = -21209.4073 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60524.9634 - Density = 0.9801 - DV/DL = -47.0062 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 425000 TIME(PS) = 870.000 TEMP(K) = 296.71 PRESS = 0.0 - Etot = -15501.0188 EKtot = 3520.6638 EPtot = -19021.6827 - BOND = 19.1030 ANGLE = 19.4632 DIHED = 24.2229 - 1-4 NB = 14.5375 1-4 EEL = -642.2590 VDWAALS = 2641.3295 - EELEC = -21098.0799 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60799.8212 - Density = 0.9757 - DV/DL = -47.4467 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 425000 TIME(PS) = 870.000 TEMP(K) = 296.71 PRESS = 0.0 - Etot = -15501.0188 EKtot = 3520.6638 EPtot = -19021.6827 - BOND = 19.1030 ANGLE = 19.4632 DIHED = 24.2229 - 1-4 NB = 14.5375 1-4 EEL = -642.2590 VDWAALS = 2641.3295 - EELEC = -21098.0799 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60799.8212 - Density = 0.9757 - DV/DL = -47.4467 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 426000 TIME(PS) = 872.000 TEMP(K) = 297.23 PRESS = 0.0 - Etot = -15481.1746 EKtot = 3526.7344 EPtot = -19007.9090 - BOND = 16.4612 ANGLE = 23.5337 DIHED = 30.2341 - 1-4 NB = 15.6407 1-4 EEL = -644.4265 VDWAALS = 2825.3661 - EELEC = -21274.7182 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.8453 - Density = 0.9856 - DV/DL = -49.6149 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 426000 TIME(PS) = 872.000 TEMP(K) = 297.23 PRESS = 0.0 - Etot = -15481.1746 EKtot = 3526.7344 EPtot = -19007.9090 - BOND = 16.4612 ANGLE = 23.5337 DIHED = 30.2341 - 1-4 NB = 15.6407 1-4 EEL = -644.4265 VDWAALS = 2825.3661 - EELEC = -21274.7182 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.8453 - Density = 0.9856 - DV/DL = -49.6149 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 427000 TIME(PS) = 874.000 TEMP(K) = 288.90 PRESS = 0.0 - Etot = -15609.0215 EKtot = 3427.9277 EPtot = -19036.9492 - BOND = 16.7354 ANGLE = 23.5160 DIHED = 24.8399 - 1-4 NB = 15.7697 1-4 EEL = -640.5216 VDWAALS = 2773.4678 - EELEC = -21250.7565 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59749.8481 - Density = 0.9929 - DV/DL = -52.6691 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 427000 TIME(PS) = 874.000 TEMP(K) = 288.90 PRESS = 0.0 - Etot = -15609.0215 EKtot = 3427.9277 EPtot = -19036.9492 - BOND = 16.7354 ANGLE = 23.5160 DIHED = 24.8399 - 1-4 NB = 15.7697 1-4 EEL = -640.5216 VDWAALS = 2773.4678 - EELEC = -21250.7565 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59749.8481 - Density = 0.9929 - DV/DL = -52.6691 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 428000 TIME(PS) = 876.000 TEMP(K) = 289.96 PRESS = 0.0 - Etot = -15626.8512 EKtot = 3440.5459 EPtot = -19067.3971 - BOND = 23.5643 ANGLE = 21.8245 DIHED = 26.9356 - 1-4 NB = 12.3412 1-4 EEL = -638.2867 VDWAALS = 2812.0132 - EELEC = -21325.7892 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60372.9853 - Density = 0.9826 - DV/DL = -50.5651 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 428000 TIME(PS) = 876.000 TEMP(K) = 289.96 PRESS = 0.0 - Etot = -15626.8512 EKtot = 3440.5459 EPtot = -19067.3971 - BOND = 23.5643 ANGLE = 21.8245 DIHED = 26.9356 - 1-4 NB = 12.3412 1-4 EEL = -638.2867 VDWAALS = 2812.0132 - EELEC = -21325.7892 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60372.9853 - Density = 0.9826 - DV/DL = -50.5651 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 429000 TIME(PS) = 878.000 TEMP(K) = 297.95 PRESS = 0.0 - Etot = -15457.8454 EKtot = 3535.3652 EPtot = -18993.2106 - BOND = 17.6062 ANGLE = 26.1174 DIHED = 26.9676 - 1-4 NB = 15.7707 1-4 EEL = -644.7817 VDWAALS = 2820.3217 - EELEC = -21255.2124 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59939.2943 - Density = 0.9897 - DV/DL = -48.8653 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 429000 TIME(PS) = 878.000 TEMP(K) = 297.95 PRESS = 0.0 - Etot = -15457.8454 EKtot = 3535.3652 EPtot = -18993.2106 - BOND = 17.6062 ANGLE = 26.1174 DIHED = 26.9676 - 1-4 NB = 15.7707 1-4 EEL = -644.7817 VDWAALS = 2820.3217 - EELEC = -21255.2124 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59939.2943 - Density = 0.9897 - DV/DL = -48.8653 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.08360 - -| TI region 1 - - - NSTEP = 430000 TIME(PS) = 880.000 TEMP(K) = 294.28 PRESS = 0.0 - Etot = -15472.0049 EKtot = 3491.8311 EPtot = -18963.8360 - BOND = 30.3864 ANGLE = 30.2634 DIHED = 23.3961 - 1-4 NB = 15.9728 1-4 EEL = -648.8118 VDWAALS = 2890.1892 - EELEC = -21305.2321 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59780.2627 - Density = 0.9924 - DV/DL = -50.8899 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 430000 TIME(PS) = 880.000 TEMP(K) = 294.28 PRESS = 0.0 - Etot = -15472.0049 EKtot = 3491.8311 EPtot = -18963.8360 - BOND = 30.3864 ANGLE = 30.2634 DIHED = 23.3961 - 1-4 NB = 15.9728 1-4 EEL = -648.8118 VDWAALS = 2890.1892 - EELEC = -21305.2321 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59780.2627 - Density = 0.9924 - DV/DL = -50.8899 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 431000 TIME(PS) = 882.000 TEMP(K) = 297.27 PRESS = 0.0 - Etot = -15427.7133 EKtot = 3527.2529 EPtot = -18954.9662 - BOND = 24.5540 ANGLE = 23.8011 DIHED = 24.8232 - 1-4 NB = 14.8558 1-4 EEL = -642.1513 VDWAALS = 2751.3762 - EELEC = -21152.2253 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60281.5781 - Density = 0.9841 - DV/DL = -49.7534 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 431000 TIME(PS) = 882.000 TEMP(K) = 297.27 PRESS = 0.0 - Etot = -15427.7133 EKtot = 3527.2529 EPtot = -18954.9662 - BOND = 24.5540 ANGLE = 23.8011 DIHED = 24.8232 - 1-4 NB = 14.8558 1-4 EEL = -642.1513 VDWAALS = 2751.3762 - EELEC = -21152.2253 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60281.5781 - Density = 0.9841 - DV/DL = -49.7534 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 432000 TIME(PS) = 884.000 TEMP(K) = 299.93 PRESS = 0.0 - Etot = -15538.2919 EKtot = 3558.8813 EPtot = -19097.1733 - BOND = 20.6580 ANGLE = 20.6801 DIHED = 28.2028 - 1-4 NB = 15.1868 1-4 EEL = -637.4178 VDWAALS = 2890.3581 - EELEC = -21434.8413 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59999.5055 - Density = 0.9887 - DV/DL = -51.0669 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 432000 TIME(PS) = 884.000 TEMP(K) = 299.93 PRESS = 0.0 - Etot = -15538.2919 EKtot = 3558.8813 EPtot = -19097.1733 - BOND = 20.6580 ANGLE = 20.6801 DIHED = 28.2028 - 1-4 NB = 15.1868 1-4 EEL = -637.4178 VDWAALS = 2890.3581 - EELEC = -21434.8413 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59999.5055 - Density = 0.9887 - DV/DL = -51.0669 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 433000 TIME(PS) = 886.000 TEMP(K) = 295.37 PRESS = 0.0 - Etot = -15475.3323 EKtot = 3504.7437 EPtot = -18980.0760 - BOND = 19.2055 ANGLE = 31.6670 DIHED = 26.0145 - 1-4 NB = 15.5337 1-4 EEL = -640.1890 VDWAALS = 2806.1625 - EELEC = -21238.4701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60150.0753 - Density = 0.9863 - DV/DL = -51.5121 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 433000 TIME(PS) = 886.000 TEMP(K) = 295.37 PRESS = 0.0 - Etot = -15475.3323 EKtot = 3504.7437 EPtot = -18980.0760 - BOND = 19.2055 ANGLE = 31.6670 DIHED = 26.0145 - 1-4 NB = 15.5337 1-4 EEL = -640.1890 VDWAALS = 2806.1625 - EELEC = -21238.4701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60150.0753 - Density = 0.9863 - DV/DL = -51.5121 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 434000 TIME(PS) = 888.000 TEMP(K) = 292.03 PRESS = 0.0 - Etot = -15551.0036 EKtot = 3465.0815 EPtot = -19016.0852 - BOND = 20.6843 ANGLE = 26.8001 DIHED = 23.3943 - 1-4 NB = 17.8254 1-4 EEL = -635.4577 VDWAALS = 2755.7862 - EELEC = -21225.1179 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59678.7903 - Density = 0.9940 - DV/DL = -52.1562 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 434000 TIME(PS) = 888.000 TEMP(K) = 292.03 PRESS = 0.0 - Etot = -15551.0036 EKtot = 3465.0815 EPtot = -19016.0852 - BOND = 20.6843 ANGLE = 26.8001 DIHED = 23.3943 - 1-4 NB = 17.8254 1-4 EEL = -635.4577 VDWAALS = 2755.7862 - EELEC = -21225.1179 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59678.7903 - Density = 0.9940 - DV/DL = -52.1562 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 435000 TIME(PS) = 890.000 TEMP(K) = 291.60 PRESS = 0.0 - Etot = -15637.2990 EKtot = 3460.0088 EPtot = -19097.3077 - BOND = 17.4335 ANGLE = 17.4334 DIHED = 29.8964 - 1-4 NB = 15.4406 1-4 EEL = -634.5357 VDWAALS = 2774.0406 - EELEC = -21317.0165 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59678.7903 - Density = 0.9940 - DV/DL = -54.3878 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 435000 TIME(PS) = 890.000 TEMP(K) = 291.60 PRESS = 0.0 - Etot = -15637.2990 EKtot = 3460.0088 EPtot = -19097.3077 - BOND = 17.4335 ANGLE = 17.4334 DIHED = 29.8964 - 1-4 NB = 15.4406 1-4 EEL = -634.5357 VDWAALS = 2774.0406 - EELEC = -21317.0165 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59678.7903 - Density = 0.9940 - DV/DL = -54.3878 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 436000 TIME(PS) = 892.000 TEMP(K) = 301.09 PRESS = 0.0 - Etot = -15408.8187 EKtot = 3572.6289 EPtot = -18981.4476 - BOND = 21.6724 ANGLE = 21.0772 DIHED = 21.9920 - 1-4 NB = 15.4059 1-4 EEL = -637.7614 VDWAALS = 2854.9298 - EELEC = -21278.7634 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59839.2905 - Density = 0.9914 - DV/DL = -49.2635 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 436000 TIME(PS) = 892.000 TEMP(K) = 301.09 PRESS = 0.0 - Etot = -15408.8187 EKtot = 3572.6289 EPtot = -18981.4476 - BOND = 21.6724 ANGLE = 21.0772 DIHED = 21.9920 - 1-4 NB = 15.4059 1-4 EEL = -637.7614 VDWAALS = 2854.9298 - EELEC = -21278.7634 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59839.2905 - Density = 0.9914 - DV/DL = -49.2635 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 437000 TIME(PS) = 894.000 TEMP(K) = 299.11 PRESS = 0.0 - Etot = -15464.6006 EKtot = 3549.0859 EPtot = -19013.6866 - BOND = 21.1771 ANGLE = 28.0493 DIHED = 23.4620 - 1-4 NB = 16.7916 1-4 EEL = -644.3452 VDWAALS = 2628.8912 - EELEC = -21087.7125 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60497.0545 - Density = 0.9806 - DV/DL = -40.5989 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 437000 TIME(PS) = 894.000 TEMP(K) = 299.11 PRESS = 0.0 - Etot = -15464.6006 EKtot = 3549.0859 EPtot = -19013.6866 - BOND = 21.1771 ANGLE = 28.0493 DIHED = 23.4620 - 1-4 NB = 16.7916 1-4 EEL = -644.3452 VDWAALS = 2628.8912 - EELEC = -21087.7125 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60497.0545 - Density = 0.9806 - DV/DL = -40.5989 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 438000 TIME(PS) = 896.000 TEMP(K) = 289.95 PRESS = 0.0 - Etot = -15517.3896 EKtot = 3440.4163 EPtot = -18957.8059 - BOND = 29.3599 ANGLE = 21.5368 DIHED = 29.7178 - 1-4 NB = 18.4328 1-4 EEL = -647.2064 VDWAALS = 2811.1078 - EELEC = -21220.7546 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60017.1444 - Density = 0.9884 - DV/DL = -38.6833 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 438000 TIME(PS) = 896.000 TEMP(K) = 289.95 PRESS = 0.0 - Etot = -15517.3896 EKtot = 3440.4163 EPtot = -18957.8059 - BOND = 29.3599 ANGLE = 21.5368 DIHED = 29.7178 - 1-4 NB = 18.4328 1-4 EEL = -647.2064 VDWAALS = 2811.1078 - EELEC = -21220.7546 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60017.1444 - Density = 0.9884 - DV/DL = -38.6833 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 439000 TIME(PS) = 898.000 TEMP(K) = 294.85 PRESS = 0.0 - Etot = -15449.3494 EKtot = 3498.5376 EPtot = -18947.8870 - BOND = 16.8858 ANGLE = 27.5502 DIHED = 23.1235 - 1-4 NB = 13.8233 1-4 EEL = -637.8400 VDWAALS = 2722.9252 - EELEC = -21114.3549 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59995.4824 - Density = 0.9888 - DV/DL = -48.3897 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 439000 TIME(PS) = 898.000 TEMP(K) = 294.85 PRESS = 0.0 - Etot = -15449.3494 EKtot = 3498.5376 EPtot = -18947.8870 - BOND = 16.8858 ANGLE = 27.5502 DIHED = 23.1235 - 1-4 NB = 13.8233 1-4 EEL = -637.8400 VDWAALS = 2722.9252 - EELEC = -21114.3549 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59995.4824 - Density = 0.9888 - DV/DL = -48.3897 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.09392 - -| TI region 1 - - - NSTEP = 440000 TIME(PS) = 900.000 TEMP(K) = 293.63 PRESS = 0.0 - Etot = -15642.4698 EKtot = 3484.0200 EPtot = -19126.4898 - BOND = 21.6772 ANGLE = 20.0872 DIHED = 20.3103 - 1-4 NB = 16.5894 1-4 EEL = -636.6381 VDWAALS = 2822.4799 - EELEC = -21390.9957 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59834.5872 - Density = 0.9915 - DV/DL = -43.7059 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 440000 TIME(PS) = 900.000 TEMP(K) = 293.63 PRESS = 0.0 - Etot = -15642.4698 EKtot = 3484.0200 EPtot = -19126.4898 - BOND = 21.6772 ANGLE = 20.0872 DIHED = 20.3103 - 1-4 NB = 16.5894 1-4 EEL = -636.6381 VDWAALS = 2822.4799 - EELEC = -21390.9957 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59834.5872 - Density = 0.9915 - DV/DL = -43.7059 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 441000 TIME(PS) = 902.000 TEMP(K) = 298.67 PRESS = 0.0 - Etot = -15601.2246 EKtot = 3543.8833 EPtot = -19145.1079 - BOND = 23.4131 ANGLE = 26.0240 DIHED = 21.3342 - 1-4 NB = 15.4768 1-4 EEL = -640.2087 VDWAALS = 2878.4366 - EELEC = -21469.5839 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59351.3156 - Density = 0.9995 - DV/DL = -47.8259 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 441000 TIME(PS) = 902.000 TEMP(K) = 298.67 PRESS = 0.0 - Etot = -15601.2246 EKtot = 3543.8833 EPtot = -19145.1079 - BOND = 23.4131 ANGLE = 26.0240 DIHED = 21.3342 - 1-4 NB = 15.4768 1-4 EEL = -640.2087 VDWAALS = 2878.4366 - EELEC = -21469.5839 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59351.3156 - Density = 0.9995 - DV/DL = -47.8259 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 442000 TIME(PS) = 904.000 TEMP(K) = 300.65 PRESS = 0.0 - Etot = -15438.9389 EKtot = 3567.3545 EPtot = -19006.2934 - BOND = 19.1216 ANGLE = 20.7914 DIHED = 27.1600 - 1-4 NB = 16.0995 1-4 EEL = -628.7237 VDWAALS = 2586.3993 - EELEC = -21047.1414 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59976.7915 - Density = 0.9891 - DV/DL = -54.2372 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 442000 TIME(PS) = 904.000 TEMP(K) = 300.65 PRESS = 0.0 - Etot = -15438.9389 EKtot = 3567.3545 EPtot = -19006.2934 - BOND = 19.1216 ANGLE = 20.7914 DIHED = 27.1600 - 1-4 NB = 16.0995 1-4 EEL = -628.7237 VDWAALS = 2586.3993 - EELEC = -21047.1414 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59976.7915 - Density = 0.9891 - DV/DL = -54.2372 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 443000 TIME(PS) = 906.000 TEMP(K) = 297.83 PRESS = 0.0 - Etot = -15563.5591 EKtot = 3533.9141 EPtot = -19097.4732 - BOND = 22.1680 ANGLE = 26.4555 DIHED = 25.0610 - 1-4 NB = 14.8779 1-4 EEL = -636.9799 VDWAALS = 2808.9883 - EELEC = -21358.0440 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59444.2336 - Density = 0.9980 - DV/DL = -38.6914 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 443000 TIME(PS) = 906.000 TEMP(K) = 297.83 PRESS = 0.0 - Etot = -15563.5591 EKtot = 3533.9141 EPtot = -19097.4732 - BOND = 22.1680 ANGLE = 26.4555 DIHED = 25.0610 - 1-4 NB = 14.8779 1-4 EEL = -636.9799 VDWAALS = 2808.9883 - EELEC = -21358.0440 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59444.2336 - Density = 0.9980 - DV/DL = -38.6914 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 444000 TIME(PS) = 908.000 TEMP(K) = 296.13 PRESS = 0.0 - Etot = -15542.4141 EKtot = 3513.7717 EPtot = -19056.1858 - BOND = 22.1373 ANGLE = 28.5357 DIHED = 23.8040 - 1-4 NB = 15.1731 1-4 EEL = -643.7396 VDWAALS = 2756.9261 - EELEC = -21259.0225 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60106.2894 - Density = 0.9870 - DV/DL = -47.5636 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 444000 TIME(PS) = 908.000 TEMP(K) = 296.13 PRESS = 0.0 - Etot = -15542.4141 EKtot = 3513.7717 EPtot = -19056.1858 - BOND = 22.1373 ANGLE = 28.5357 DIHED = 23.8040 - 1-4 NB = 15.1731 1-4 EEL = -643.7396 VDWAALS = 2756.9261 - EELEC = -21259.0225 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60106.2894 - Density = 0.9870 - DV/DL = -47.5636 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 445000 TIME(PS) = 910.000 TEMP(K) = 298.70 PRESS = 0.0 - Etot = -15588.1090 EKtot = 3544.2642 EPtot = -19132.3731 - BOND = 24.7504 ANGLE = 19.8621 DIHED = 23.3210 - 1-4 NB = 15.0718 1-4 EEL = -637.9754 VDWAALS = 2885.4081 - EELEC = -21462.8112 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59322.1035 - Density = 1.0000 - DV/DL = -53.2314 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 445000 TIME(PS) = 910.000 TEMP(K) = 298.70 PRESS = 0.0 - Etot = -15588.1090 EKtot = 3544.2642 EPtot = -19132.3731 - BOND = 24.7504 ANGLE = 19.8621 DIHED = 23.3210 - 1-4 NB = 15.0718 1-4 EEL = -637.9754 VDWAALS = 2885.4081 - EELEC = -21462.8112 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59322.1035 - Density = 1.0000 - DV/DL = -53.2314 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 446000 TIME(PS) = 912.000 TEMP(K) = 297.29 PRESS = 0.0 - Etot = -15500.9589 EKtot = 3527.5298 EPtot = -19028.4887 - BOND = 22.0390 ANGLE = 22.8123 DIHED = 22.0899 - 1-4 NB = 15.9198 1-4 EEL = -638.1173 VDWAALS = 2713.5471 - EELEC = -21186.7795 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59944.7375 - Density = 0.9896 - DV/DL = -49.9860 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 446000 TIME(PS) = 912.000 TEMP(K) = 297.29 PRESS = 0.0 - Etot = -15500.9589 EKtot = 3527.5298 EPtot = -19028.4887 - BOND = 22.0390 ANGLE = 22.8123 DIHED = 22.0899 - 1-4 NB = 15.9198 1-4 EEL = -638.1173 VDWAALS = 2713.5471 - EELEC = -21186.7795 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59944.7375 - Density = 0.9896 - DV/DL = -49.9860 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 447000 TIME(PS) = 914.000 TEMP(K) = 292.14 PRESS = 0.0 - Etot = -15543.0486 EKtot = 3466.3643 EPtot = -19009.4128 - BOND = 24.0856 ANGLE = 24.9133 DIHED = 28.7221 - 1-4 NB = 16.5604 1-4 EEL = -653.1068 VDWAALS = 2785.4649 - EELEC = -21236.0523 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59592.9811 - Density = 0.9955 - DV/DL = -49.2334 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 447000 TIME(PS) = 914.000 TEMP(K) = 292.14 PRESS = 0.0 - Etot = -15543.0486 EKtot = 3466.3643 EPtot = -19009.4128 - BOND = 24.0856 ANGLE = 24.9133 DIHED = 28.7221 - 1-4 NB = 16.5604 1-4 EEL = -653.1068 VDWAALS = 2785.4649 - EELEC = -21236.0523 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59592.9811 - Density = 0.9955 - DV/DL = -49.2334 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 448000 TIME(PS) = 916.000 TEMP(K) = 289.11 PRESS = 0.0 - Etot = -15646.3370 EKtot = 3430.4609 EPtot = -19076.7980 - BOND = 32.5049 ANGLE = 27.8064 DIHED = 18.5906 - 1-4 NB = 14.9981 1-4 EEL = -637.4146 VDWAALS = 2838.5082 - EELEC = -21371.7916 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59525.8621 - Density = 0.9966 - DV/DL = -48.9211 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 448000 TIME(PS) = 916.000 TEMP(K) = 289.11 PRESS = 0.0 - Etot = -15646.3370 EKtot = 3430.4609 EPtot = -19076.7980 - BOND = 32.5049 ANGLE = 27.8064 DIHED = 18.5906 - 1-4 NB = 14.9981 1-4 EEL = -637.4146 VDWAALS = 2838.5082 - EELEC = -21371.7916 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59525.8621 - Density = 0.9966 - DV/DL = -48.9211 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 449000 TIME(PS) = 918.000 TEMP(K) = 295.82 PRESS = 0.0 - Etot = -15434.0728 EKtot = 3510.0684 EPtot = -18944.1412 - BOND = 16.1863 ANGLE = 30.6656 DIHED = 20.1354 - 1-4 NB = 14.0470 1-4 EEL = -626.2958 VDWAALS = 2632.0501 - EELEC = -21030.9296 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59852.1454 - Density = 0.9912 - DV/DL = -57.6104 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 449000 TIME(PS) = 918.000 TEMP(K) = 295.82 PRESS = 0.0 - Etot = -15434.0728 EKtot = 3510.0684 EPtot = -18944.1412 - BOND = 16.1863 ANGLE = 30.6656 DIHED = 20.1354 - 1-4 NB = 14.0470 1-4 EEL = -626.2958 VDWAALS = 2632.0501 - EELEC = -21030.9296 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59852.1454 - Density = 0.9912 - DV/DL = -57.6104 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.06261 -wrapping first mol.: 0.00000 0.00000 34.06261 - -| TI region 1 - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 294.35 PRESS = 0.0 - Etot = -15582.2480 EKtot = 3492.6680 EPtot = -19074.9160 - BOND = 25.9503 ANGLE = 28.7541 DIHED = 20.5511 - 1-4 NB = 15.8062 1-4 EEL = -642.3057 VDWAALS = 2798.3364 - EELEC = -21322.0084 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59669.8821 - Density = 0.9942 - DV/DL = -44.8894 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 294.35 PRESS = 0.0 - Etot = -15582.2480 EKtot = 3492.6680 EPtot = -19074.9160 - BOND = 25.9503 ANGLE = 28.7541 DIHED = 20.5511 - 1-4 NB = 15.8062 1-4 EEL = -642.3057 VDWAALS = 2798.3364 - EELEC = -21322.0084 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59669.8821 - Density = 0.9942 - DV/DL = -44.8894 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 297.40 PRESS = 0.0 - Etot = -15493.9670 EKtot = 3528.7836 EPtot = -19022.7506 - BOND = 21.3834 ANGLE = 23.9542 DIHED = 23.9310 - 1-4 NB = 15.6221 1-4 EEL = -639.4173 VDWAALS = 2782.1312 - EELEC = -21250.3552 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59965.9371 - Density = 0.9893 - DV/DL = -48.8809 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.65 PRESS = 0.0 - Etot = 77.7779 EKtot = 43.2868 EPtot = 66.4294 - BOND = 4.2556 ANGLE = 3.9957 DIHED = 4.1145 - 1-4 NB = 1.5149 1-4 EEL = 4.3574 VDWAALS = 69.3208 - EELEC = 110.3195 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 323.4361 - Density = 0.0053 - DV/DL = 3.5957 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 297.40 PRESS = 0.0 - Etot = -15493.9670 EKtot = 3528.7836 EPtot = -19022.7506 - BOND = 21.3834 ANGLE = 23.9542 DIHED = 23.9310 - 1-4 NB = 15.6221 1-4 EEL = -639.4173 VDWAALS = 2782.1312 - EELEC = -21250.3552 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59965.9371 - Density = 0.9893 - DV/DL = -48.8809 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.65 PRESS = 0.0 - Etot = 77.7779 EKtot = 43.2868 EPtot = 66.4294 - BOND = 4.2556 ANGLE = 3.9957 DIHED = 4.1145 - 1-4 NB = 1.5149 1-4 EEL = 4.3574 VDWAALS = 69.3208 - EELEC = 110.3195 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 323.4361 - Density = 0.0053 - DV/DL = 3.5957 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.65 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -48.3919 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -48.3919 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 451000 TIME(PS) = 922.000 TEMP(K) = 302.54 PRESS = 0.0 - Etot = -15520.6027 EKtot = 3589.8281 EPtot = -19110.4309 - BOND = 24.5821 ANGLE = 25.4546 DIHED = 17.9889 - 1-4 NB = 13.7363 1-4 EEL = -632.1439 VDWAALS = 2809.5572 - EELEC = -21369.6062 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.0751 - Density = 0.9827 - DV/DL = -45.1870 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 451000 TIME(PS) = 922.000 TEMP(K) = 302.54 PRESS = 0.0 - Etot = -15520.6027 EKtot = 3589.8281 EPtot = -19110.4309 - BOND = 24.5821 ANGLE = 25.4546 DIHED = 17.9889 - 1-4 NB = 13.7363 1-4 EEL = -632.1439 VDWAALS = 2809.5572 - EELEC = -21369.6062 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.0751 - Density = 0.9827 - DV/DL = -45.1870 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 452000 TIME(PS) = 924.000 TEMP(K) = 295.21 PRESS = 0.0 - Etot = -15469.2643 EKtot = 3502.7715 EPtot = -18972.0358 - BOND = 18.3987 ANGLE = 23.3319 DIHED = 25.7841 - 1-4 NB = 15.0436 1-4 EEL = -638.0878 VDWAALS = 2751.7573 - EELEC = -21168.2636 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60060.6977 - Density = 0.9877 - DV/DL = -48.6276 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 452000 TIME(PS) = 924.000 TEMP(K) = 295.21 PRESS = 0.0 - Etot = -15469.2643 EKtot = 3502.7715 EPtot = -18972.0358 - BOND = 18.3987 ANGLE = 23.3319 DIHED = 25.7841 - 1-4 NB = 15.0436 1-4 EEL = -638.0878 VDWAALS = 2751.7573 - EELEC = -21168.2636 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60060.6977 - Density = 0.9877 - DV/DL = -48.6276 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 453000 TIME(PS) = 926.000 TEMP(K) = 298.25 PRESS = 0.0 - Etot = -15370.7725 EKtot = 3538.9380 EPtot = -18909.7105 - BOND = 24.9662 ANGLE = 29.5805 DIHED = 17.6751 - 1-4 NB = 17.9042 1-4 EEL = -642.1229 VDWAALS = 2795.4395 - EELEC = -21153.1531 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59596.0022 - Density = 0.9954 - DV/DL = -42.5059 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 453000 TIME(PS) = 926.000 TEMP(K) = 298.25 PRESS = 0.0 - Etot = -15370.7725 EKtot = 3538.9380 EPtot = -18909.7105 - BOND = 24.9662 ANGLE = 29.5805 DIHED = 17.6751 - 1-4 NB = 17.9042 1-4 EEL = -642.1229 VDWAALS = 2795.4395 - EELEC = -21153.1531 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59596.0022 - Density = 0.9954 - DV/DL = -42.5059 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 454000 TIME(PS) = 928.000 TEMP(K) = 300.42 PRESS = 0.0 - Etot = -15500.9805 EKtot = 3564.6450 EPtot = -19065.6255 - BOND = 26.5587 ANGLE = 22.7945 DIHED = 28.0365 - 1-4 NB = 16.1120 1-4 EEL = -635.1854 VDWAALS = 2836.4067 - EELEC = -21360.3486 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59493.1714 - Density = 0.9971 - DV/DL = -47.8584 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 454000 TIME(PS) = 928.000 TEMP(K) = 300.42 PRESS = 0.0 - Etot = -15500.9805 EKtot = 3564.6450 EPtot = -19065.6255 - BOND = 26.5587 ANGLE = 22.7945 DIHED = 28.0365 - 1-4 NB = 16.1120 1-4 EEL = -635.1854 VDWAALS = 2836.4067 - EELEC = -21360.3486 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59493.1714 - Density = 0.9971 - DV/DL = -47.8584 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 455000 TIME(PS) = 930.000 TEMP(K) = 289.95 PRESS = 0.0 - Etot = -15642.7163 EKtot = 3440.4229 EPtot = -19083.1391 - BOND = 27.2993 ANGLE = 20.4829 DIHED = 20.7928 - 1-4 NB = 16.4350 1-4 EEL = -642.6060 VDWAALS = 2757.8209 - EELEC = -21283.3641 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59621.0890 - Density = 0.9950 - DV/DL = -48.4040 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 455000 TIME(PS) = 930.000 TEMP(K) = 289.95 PRESS = 0.0 - Etot = -15642.7163 EKtot = 3440.4229 EPtot = -19083.1391 - BOND = 27.2993 ANGLE = 20.4829 DIHED = 20.7928 - 1-4 NB = 16.4350 1-4 EEL = -642.6060 VDWAALS = 2757.8209 - EELEC = -21283.3641 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59621.0890 - Density = 0.9950 - DV/DL = -48.4040 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 456000 TIME(PS) = 932.000 TEMP(K) = 293.29 PRESS = 0.0 - Etot = -15557.3224 EKtot = 3479.9873 EPtot = -19037.3097 - BOND = 18.3894 ANGLE = 19.3539 DIHED = 22.7264 - 1-4 NB = 17.4834 1-4 EEL = -636.1138 VDWAALS = 2755.4155 - EELEC = -21234.5645 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60250.8581 - Density = 0.9846 - DV/DL = -42.3915 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 456000 TIME(PS) = 932.000 TEMP(K) = 293.29 PRESS = 0.0 - Etot = -15557.3224 EKtot = 3479.9873 EPtot = -19037.3097 - BOND = 18.3894 ANGLE = 19.3539 DIHED = 22.7264 - 1-4 NB = 17.4834 1-4 EEL = -636.1138 VDWAALS = 2755.4155 - EELEC = -21234.5645 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60250.8581 - Density = 0.9846 - DV/DL = -42.3915 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 457000 TIME(PS) = 934.000 TEMP(K) = 296.19 PRESS = 0.0 - Etot = -15614.5795 EKtot = 3514.4526 EPtot = -19129.0321 - BOND = 18.7062 ANGLE = 27.4741 DIHED = 23.7673 - 1-4 NB = 17.7708 1-4 EEL = -638.4105 VDWAALS = 2847.1487 - EELEC = -21425.4888 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60104.5583 - Density = 0.9870 - DV/DL = -50.5131 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 457000 TIME(PS) = 934.000 TEMP(K) = 296.19 PRESS = 0.0 - Etot = -15614.5795 EKtot = 3514.4526 EPtot = -19129.0321 - BOND = 18.7062 ANGLE = 27.4741 DIHED = 23.7673 - 1-4 NB = 17.7708 1-4 EEL = -638.4105 VDWAALS = 2847.1487 - EELEC = -21425.4888 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60104.5583 - Density = 0.9870 - DV/DL = -50.5131 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 458000 TIME(PS) = 936.000 TEMP(K) = 295.44 PRESS = 0.0 - Etot = -15511.4291 EKtot = 3505.5596 EPtot = -19016.9886 - BOND = 21.0874 ANGLE = 23.5390 DIHED = 22.7588 - 1-4 NB = 16.4973 1-4 EEL = -643.6392 VDWAALS = 2716.0450 - EELEC = -21173.2770 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60265.1466 - Density = 0.9844 - DV/DL = -49.2244 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 458000 TIME(PS) = 936.000 TEMP(K) = 295.44 PRESS = 0.0 - Etot = -15511.4291 EKtot = 3505.5596 EPtot = -19016.9886 - BOND = 21.0874 ANGLE = 23.5390 DIHED = 22.7588 - 1-4 NB = 16.4973 1-4 EEL = -643.6392 VDWAALS = 2716.0450 - EELEC = -21173.2770 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60265.1466 - Density = 0.9844 - DV/DL = -49.2244 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 459000 TIME(PS) = 938.000 TEMP(K) = 302.93 PRESS = 0.0 - Etot = -15429.4273 EKtot = 3594.3799 EPtot = -19023.8072 - BOND = 20.2865 ANGLE = 16.4936 DIHED = 20.5263 - 1-4 NB = 14.7136 1-4 EEL = -639.1146 VDWAALS = 2827.1293 - EELEC = -21283.8420 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59979.5173 - Density = 0.9891 - DV/DL = -49.2720 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 459000 TIME(PS) = 938.000 TEMP(K) = 302.93 PRESS = 0.0 - Etot = -15429.4273 EKtot = 3594.3799 EPtot = -19023.8072 - BOND = 20.2865 ANGLE = 16.4936 DIHED = 20.5263 - 1-4 NB = 14.7136 1-4 EEL = -639.1146 VDWAALS = 2827.1293 - EELEC = -21283.8420 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59979.5173 - Density = 0.9891 - DV/DL = -49.2720 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.14697 - -| TI region 1 - - - NSTEP = 460000 TIME(PS) = 940.000 TEMP(K) = 296.74 PRESS = 0.0 - Etot = -15503.5485 EKtot = 3520.9465 EPtot = -19024.4950 - BOND = 26.8552 ANGLE = 24.2864 DIHED = 25.2524 - 1-4 NB = 15.4666 1-4 EEL = -641.2603 VDWAALS = 2809.2502 - EELEC = -21284.3455 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60114.3244 - Density = 0.9868 - DV/DL = -50.2594 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 460000 TIME(PS) = 940.000 TEMP(K) = 296.74 PRESS = 0.0 - Etot = -15503.5485 EKtot = 3520.9465 EPtot = -19024.4950 - BOND = 26.8552 ANGLE = 24.2864 DIHED = 25.2524 - 1-4 NB = 15.4666 1-4 EEL = -641.2603 VDWAALS = 2809.2502 - EELEC = -21284.3455 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60114.3244 - Density = 0.9868 - DV/DL = -50.2594 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 461000 TIME(PS) = 942.000 TEMP(K) = 296.94 PRESS = 0.0 - Etot = -15431.8107 EKtot = 3523.3894 EPtot = -18955.2001 - BOND = 22.2525 ANGLE = 24.8687 DIHED = 25.5518 - 1-4 NB = 15.5957 1-4 EEL = -646.8904 VDWAALS = 2871.9901 - EELEC = -21268.5685 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60035.5930 - Density = 0.9881 - DV/DL = -45.0536 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 461000 TIME(PS) = 942.000 TEMP(K) = 296.94 PRESS = 0.0 - Etot = -15431.8107 EKtot = 3523.3894 EPtot = -18955.2001 - BOND = 22.2525 ANGLE = 24.8687 DIHED = 25.5518 - 1-4 NB = 15.5957 1-4 EEL = -646.8904 VDWAALS = 2871.9901 - EELEC = -21268.5685 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60035.5930 - Density = 0.9881 - DV/DL = -45.0536 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 462000 TIME(PS) = 944.000 TEMP(K) = 295.58 PRESS = 0.0 - Etot = -15552.9675 EKtot = 3507.1692 EPtot = -19060.1367 - BOND = 23.1958 ANGLE = 26.7664 DIHED = 23.7177 - 1-4 NB = 17.9037 1-4 EEL = -645.6179 VDWAALS = 2826.4411 - EELEC = -21332.5436 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59857.6518 - Density = 0.9911 - DV/DL = -47.2380 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 462000 TIME(PS) = 944.000 TEMP(K) = 295.58 PRESS = 0.0 - Etot = -15552.9675 EKtot = 3507.1692 EPtot = -19060.1367 - BOND = 23.1958 ANGLE = 26.7664 DIHED = 23.7177 - 1-4 NB = 17.9037 1-4 EEL = -645.6179 VDWAALS = 2826.4411 - EELEC = -21332.5436 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59857.6518 - Density = 0.9911 - DV/DL = -47.2380 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 463000 TIME(PS) = 946.000 TEMP(K) = 294.10 PRESS = 0.0 - Etot = -15570.5868 EKtot = 3489.6157 EPtot = -19060.2025 - BOND = 19.4951 ANGLE = 22.4078 DIHED = 23.0451 - 1-4 NB = 16.6540 1-4 EEL = -642.0326 VDWAALS = 2639.0770 - EELEC = -21138.8489 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59996.0411 - Density = 0.9888 - DV/DL = -49.9980 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 463000 TIME(PS) = 946.000 TEMP(K) = 294.10 PRESS = 0.0 - Etot = -15570.5868 EKtot = 3489.6157 EPtot = -19060.2025 - BOND = 19.4951 ANGLE = 22.4078 DIHED = 23.0451 - 1-4 NB = 16.6540 1-4 EEL = -642.0326 VDWAALS = 2639.0770 - EELEC = -21138.8489 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59996.0411 - Density = 0.9888 - DV/DL = -49.9980 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 464000 TIME(PS) = 948.000 TEMP(K) = 302.13 PRESS = 0.0 - Etot = -15476.3480 EKtot = 3584.9507 EPtot = -19061.2987 - BOND = 16.6729 ANGLE = 29.8016 DIHED = 24.3989 - 1-4 NB = 17.1030 1-4 EEL = -640.3303 VDWAALS = 2703.7206 - EELEC = -21212.6652 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59730.2459 - Density = 0.9932 - DV/DL = -48.4018 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 464000 TIME(PS) = 948.000 TEMP(K) = 302.13 PRESS = 0.0 - Etot = -15476.3480 EKtot = 3584.9507 EPtot = -19061.2987 - BOND = 16.6729 ANGLE = 29.8016 DIHED = 24.3989 - 1-4 NB = 17.1030 1-4 EEL = -640.3303 VDWAALS = 2703.7206 - EELEC = -21212.6652 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59730.2459 - Density = 0.9932 - DV/DL = -48.4018 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 465000 TIME(PS) = 950.000 TEMP(K) = 296.44 PRESS = 0.0 - Etot = -15505.5507 EKtot = 3517.3650 EPtot = -19022.9157 - BOND = 19.2004 ANGLE = 21.5344 DIHED = 27.1227 - 1-4 NB = 17.4325 1-4 EEL = -643.6653 VDWAALS = 2814.4155 - EELEC = -21278.9559 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59605.7388 - Density = 0.9953 - DV/DL = -49.8044 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 465000 TIME(PS) = 950.000 TEMP(K) = 296.44 PRESS = 0.0 - Etot = -15505.5507 EKtot = 3517.3650 EPtot = -19022.9157 - BOND = 19.2004 ANGLE = 21.5344 DIHED = 27.1227 - 1-4 NB = 17.4325 1-4 EEL = -643.6653 VDWAALS = 2814.4155 - EELEC = -21278.9559 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59605.7388 - Density = 0.9953 - DV/DL = -49.8044 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 466000 TIME(PS) = 952.000 TEMP(K) = 294.09 PRESS = 0.0 - Etot = -15564.4246 EKtot = 3489.5852 EPtot = -19054.0098 - BOND = 24.2359 ANGLE = 26.0278 DIHED = 24.1055 - 1-4 NB = 17.8226 1-4 EEL = -641.8358 VDWAALS = 2680.0016 - EELEC = -21184.3674 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59113.3958 - Density = 1.0036 - DV/DL = -53.4406 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 466000 TIME(PS) = 952.000 TEMP(K) = 294.09 PRESS = 0.0 - Etot = -15564.4246 EKtot = 3489.5852 EPtot = -19054.0098 - BOND = 24.2359 ANGLE = 26.0278 DIHED = 24.1055 - 1-4 NB = 17.8226 1-4 EEL = -641.8358 VDWAALS = 2680.0016 - EELEC = -21184.3674 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59113.3958 - Density = 1.0036 - DV/DL = -53.4406 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 467000 TIME(PS) = 954.000 TEMP(K) = 306.08 PRESS = 0.0 - Etot = -15359.9878 EKtot = 3631.7793 EPtot = -18991.7671 - BOND = 20.2138 ANGLE = 23.0381 DIHED = 23.9419 - 1-4 NB = 15.4063 1-4 EEL = -642.0016 VDWAALS = 2793.3746 - EELEC = -21225.7402 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59724.1254 - Density = 0.9933 - DV/DL = -51.6641 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 467000 TIME(PS) = 954.000 TEMP(K) = 306.08 PRESS = 0.0 - Etot = -15359.9878 EKtot = 3631.7793 EPtot = -18991.7671 - BOND = 20.2138 ANGLE = 23.0381 DIHED = 23.9419 - 1-4 NB = 15.4063 1-4 EEL = -642.0016 VDWAALS = 2793.3746 - EELEC = -21225.7402 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59724.1254 - Density = 0.9933 - DV/DL = -51.6641 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 468000 TIME(PS) = 956.000 TEMP(K) = 300.13 PRESS = 0.0 - Etot = -15435.4407 EKtot = 3561.2473 EPtot = -18996.6880 - BOND = 17.7605 ANGLE = 30.8563 DIHED = 33.1834 - 1-4 NB = 14.6322 1-4 EEL = -640.9154 VDWAALS = 2746.4681 - EELEC = -21198.6731 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59461.3464 - Density = 0.9977 - DV/DL = -44.7017 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 468000 TIME(PS) = 956.000 TEMP(K) = 300.13 PRESS = 0.0 - Etot = -15435.4407 EKtot = 3561.2473 EPtot = -18996.6880 - BOND = 17.7605 ANGLE = 30.8563 DIHED = 33.1834 - 1-4 NB = 14.6322 1-4 EEL = -640.9154 VDWAALS = 2746.4681 - EELEC = -21198.6731 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59461.3464 - Density = 0.9977 - DV/DL = -44.7017 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 469000 TIME(PS) = 958.000 TEMP(K) = 298.88 PRESS = 0.0 - Etot = -15563.1553 EKtot = 3546.3367 EPtot = -19109.4920 - BOND = 28.7181 ANGLE = 21.8383 DIHED = 20.7613 - 1-4 NB = 15.3876 1-4 EEL = -640.8988 VDWAALS = 2792.2001 - EELEC = -21347.4986 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59773.9305 - Density = 0.9925 - DV/DL = -46.4584 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 469000 TIME(PS) = 958.000 TEMP(K) = 298.88 PRESS = 0.0 - Etot = -15563.1553 EKtot = 3546.3367 EPtot = -19109.4920 - BOND = 28.7181 ANGLE = 21.8383 DIHED = 20.7613 - 1-4 NB = 15.3876 1-4 EEL = -640.8988 VDWAALS = 2792.2001 - EELEC = -21347.4986 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59773.9305 - Density = 0.9925 - DV/DL = -46.4584 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.14236 - -| TI region 1 - - - NSTEP = 470000 TIME(PS) = 960.000 TEMP(K) = 300.43 PRESS = 0.0 - Etot = -15321.4818 EKtot = 3564.7607 EPtot = -18886.2425 - BOND = 28.5277 ANGLE = 19.7230 DIHED = 22.9494 - 1-4 NB = 16.3781 1-4 EEL = -641.6935 VDWAALS = 2727.8447 - EELEC = -21059.9719 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60089.9861 - Density = 0.9872 - DV/DL = -48.9361 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 470000 TIME(PS) = 960.000 TEMP(K) = 300.43 PRESS = 0.0 - Etot = -15321.4818 EKtot = 3564.7607 EPtot = -18886.2425 - BOND = 28.5277 ANGLE = 19.7230 DIHED = 22.9494 - 1-4 NB = 16.3781 1-4 EEL = -641.6935 VDWAALS = 2727.8447 - EELEC = -21059.9719 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60089.9861 - Density = 0.9872 - DV/DL = -48.9361 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 471000 TIME(PS) = 962.000 TEMP(K) = 288.15 PRESS = 0.0 - Etot = -15516.5900 EKtot = 3419.0757 EPtot = -18935.6656 - BOND = 25.0439 ANGLE = 24.6031 DIHED = 24.2312 - 1-4 NB = 17.4715 1-4 EEL = -641.4568 VDWAALS = 2802.4773 - EELEC = -21188.0357 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60937.1626 - Density = 0.9735 - DV/DL = -47.2779 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 471000 TIME(PS) = 962.000 TEMP(K) = 288.15 PRESS = 0.0 - Etot = -15516.5900 EKtot = 3419.0757 EPtot = -18935.6656 - BOND = 25.0439 ANGLE = 24.6031 DIHED = 24.2312 - 1-4 NB = 17.4715 1-4 EEL = -641.4568 VDWAALS = 2802.4773 - EELEC = -21188.0357 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60937.1626 - Density = 0.9735 - DV/DL = -47.2779 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 472000 TIME(PS) = 964.000 TEMP(K) = 301.47 PRESS = 0.0 - Etot = -15438.4119 EKtot = 3577.1069 EPtot = -19015.5188 - BOND = 21.0709 ANGLE = 27.8114 DIHED = 26.5169 - 1-4 NB = 16.2332 1-4 EEL = -641.2880 VDWAALS = 2765.8688 - EELEC = -21231.7321 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60489.7171 - Density = 0.9807 - DV/DL = -42.1987 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 472000 TIME(PS) = 964.000 TEMP(K) = 301.47 PRESS = 0.0 - Etot = -15438.4119 EKtot = 3577.1069 EPtot = -19015.5188 - BOND = 21.0709 ANGLE = 27.8114 DIHED = 26.5169 - 1-4 NB = 16.2332 1-4 EEL = -641.2880 VDWAALS = 2765.8688 - EELEC = -21231.7321 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60489.7171 - Density = 0.9807 - DV/DL = -42.1987 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 473000 TIME(PS) = 966.000 TEMP(K) = 289.64 PRESS = 0.0 - Etot = -15525.2138 EKtot = 3436.6851 EPtot = -18961.8988 - BOND = 27.2882 ANGLE = 17.5049 DIHED = 20.3051 - 1-4 NB = 14.5856 1-4 EEL = -637.6701 VDWAALS = 2640.6125 - EELEC = -21044.5250 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59876.1737 - Density = 0.9908 - DV/DL = -50.7570 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 473000 TIME(PS) = 966.000 TEMP(K) = 289.64 PRESS = 0.0 - Etot = -15525.2138 EKtot = 3436.6851 EPtot = -18961.8988 - BOND = 27.2882 ANGLE = 17.5049 DIHED = 20.3051 - 1-4 NB = 14.5856 1-4 EEL = -637.6701 VDWAALS = 2640.6125 - EELEC = -21044.5250 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59876.1737 - Density = 0.9908 - DV/DL = -50.7570 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 474000 TIME(PS) = 968.000 TEMP(K) = 299.41 PRESS = 0.0 - Etot = -15455.6882 EKtot = 3552.6709 EPtot = -19008.3591 - BOND = 16.3148 ANGLE = 30.6185 DIHED = 29.7723 - 1-4 NB = 12.5010 1-4 EEL = -638.8912 VDWAALS = 2866.9204 - EELEC = -21325.5950 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60188.5177 - Density = 0.9856 - DV/DL = -47.3349 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 474000 TIME(PS) = 968.000 TEMP(K) = 299.41 PRESS = 0.0 - Etot = -15455.6882 EKtot = 3552.6709 EPtot = -19008.3591 - BOND = 16.3148 ANGLE = 30.6185 DIHED = 29.7723 - 1-4 NB = 12.5010 1-4 EEL = -638.8912 VDWAALS = 2866.9204 - EELEC = -21325.5950 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60188.5177 - Density = 0.9856 - DV/DL = -47.3349 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 475000 TIME(PS) = 970.000 TEMP(K) = 300.12 PRESS = 0.0 - Etot = -15520.2612 EKtot = 3561.0381 EPtot = -19081.2993 - BOND = 15.2697 ANGLE = 23.9380 DIHED = 23.9038 - 1-4 NB = 14.4231 1-4 EEL = -635.3228 VDWAALS = 2802.6443 - EELEC = -21326.1553 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60182.3698 - Density = 0.9857 - DV/DL = -43.5614 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 475000 TIME(PS) = 970.000 TEMP(K) = 300.12 PRESS = 0.0 - Etot = -15520.2612 EKtot = 3561.0381 EPtot = -19081.2993 - BOND = 15.2697 ANGLE = 23.9380 DIHED = 23.9038 - 1-4 NB = 14.4231 1-4 EEL = -635.3228 VDWAALS = 2802.6443 - EELEC = -21326.1553 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60182.3698 - Density = 0.9857 - DV/DL = -43.5614 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 476000 TIME(PS) = 972.000 TEMP(K) = 295.34 PRESS = 0.0 - Etot = -15440.7232 EKtot = 3504.4077 EPtot = -18945.1309 - BOND = 20.1905 ANGLE = 21.4077 DIHED = 21.5244 - 1-4 NB = 16.3693 1-4 EEL = -641.3031 VDWAALS = 2769.7193 - EELEC = -21153.0390 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59860.8880 - Density = 0.9910 - DV/DL = -48.0469 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 476000 TIME(PS) = 972.000 TEMP(K) = 295.34 PRESS = 0.0 - Etot = -15440.7232 EKtot = 3504.4077 EPtot = -18945.1309 - BOND = 20.1905 ANGLE = 21.4077 DIHED = 21.5244 - 1-4 NB = 16.3693 1-4 EEL = -641.3031 VDWAALS = 2769.7193 - EELEC = -21153.0390 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59860.8880 - Density = 0.9910 - DV/DL = -48.0469 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 477000 TIME(PS) = 974.000 TEMP(K) = 297.59 PRESS = 0.0 - Etot = -15452.2456 EKtot = 3531.0327 EPtot = -18983.2783 - BOND = 18.8453 ANGLE = 22.6820 DIHED = 26.6776 - 1-4 NB = 15.4132 1-4 EEL = -641.7078 VDWAALS = 2722.0339 - EELEC = -21147.2225 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60572.9774 - Density = 0.9794 - DV/DL = -53.6399 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 477000 TIME(PS) = 974.000 TEMP(K) = 297.59 PRESS = 0.0 - Etot = -15452.2456 EKtot = 3531.0327 EPtot = -18983.2783 - BOND = 18.8453 ANGLE = 22.6820 DIHED = 26.6776 - 1-4 NB = 15.4132 1-4 EEL = -641.7078 VDWAALS = 2722.0339 - EELEC = -21147.2225 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60572.9774 - Density = 0.9794 - DV/DL = -53.6399 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 478000 TIME(PS) = 976.000 TEMP(K) = 297.43 PRESS = 0.0 - Etot = -15516.1396 EKtot = 3529.2107 EPtot = -19045.3503 - BOND = 16.2948 ANGLE = 22.7881 DIHED = 20.5847 - 1-4 NB = 15.3830 1-4 EEL = -640.3467 VDWAALS = 2788.3648 - EELEC = -21268.4189 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60145.4791 - Density = 0.9863 - DV/DL = -48.0444 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 478000 TIME(PS) = 976.000 TEMP(K) = 297.43 PRESS = 0.0 - Etot = -15516.1396 EKtot = 3529.2107 EPtot = -19045.3503 - BOND = 16.2948 ANGLE = 22.7881 DIHED = 20.5847 - 1-4 NB = 15.3830 1-4 EEL = -640.3467 VDWAALS = 2788.3648 - EELEC = -21268.4189 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60145.4791 - Density = 0.9863 - DV/DL = -48.0444 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 479000 TIME(PS) = 978.000 TEMP(K) = 297.31 PRESS = 0.0 - Etot = -15590.3609 EKtot = 3527.6885 EPtot = -19118.0494 - BOND = 19.6994 ANGLE = 20.7269 DIHED = 25.9975 - 1-4 NB = 15.4361 1-4 EEL = -635.3112 VDWAALS = 2765.8222 - EELEC = -21330.4204 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60260.9845 - Density = 0.9844 - DV/DL = -49.7743 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 479000 TIME(PS) = 978.000 TEMP(K) = 297.31 PRESS = 0.0 - Etot = -15590.3609 EKtot = 3527.6885 EPtot = -19118.0494 - BOND = 19.6994 ANGLE = 20.7269 DIHED = 25.9975 - 1-4 NB = 15.4361 1-4 EEL = -635.3112 VDWAALS = 2765.8222 - EELEC = -21330.4204 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60260.9845 - Density = 0.9844 - DV/DL = -49.7743 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.05850 - -| TI region 1 - - - NSTEP = 480000 TIME(PS) = 980.000 TEMP(K) = 298.39 PRESS = 0.0 - Etot = -15552.3786 EKtot = 3540.5645 EPtot = -19092.9431 - BOND = 22.4741 ANGLE = 21.7231 DIHED = 17.8925 - 1-4 NB = 16.8530 1-4 EEL = -640.5067 VDWAALS = 2766.7751 - EELEC = -21298.1542 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59648.2726 - Density = 0.9946 - DV/DL = -55.0010 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 480000 TIME(PS) = 980.000 TEMP(K) = 298.39 PRESS = 0.0 - Etot = -15552.3786 EKtot = 3540.5645 EPtot = -19092.9431 - BOND = 22.4741 ANGLE = 21.7231 DIHED = 17.8925 - 1-4 NB = 16.8530 1-4 EEL = -640.5067 VDWAALS = 2766.7751 - EELEC = -21298.1542 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59648.2726 - Density = 0.9946 - DV/DL = -55.0010 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 481000 TIME(PS) = 982.000 TEMP(K) = 296.74 PRESS = 0.0 - Etot = -15540.7934 EKtot = 3520.9585 EPtot = -19061.7519 - BOND = 28.6574 ANGLE = 22.5285 DIHED = 17.7534 - 1-4 NB = 15.6374 1-4 EEL = -644.6647 VDWAALS = 2760.3582 - EELEC = -21262.0220 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59946.4927 - Density = 0.9896 - DV/DL = -44.1478 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 481000 TIME(PS) = 982.000 TEMP(K) = 296.74 PRESS = 0.0 - Etot = -15540.7934 EKtot = 3520.9585 EPtot = -19061.7519 - BOND = 28.6574 ANGLE = 22.5285 DIHED = 17.7534 - 1-4 NB = 15.6374 1-4 EEL = -644.6647 VDWAALS = 2760.3582 - EELEC = -21262.0220 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59946.4927 - Density = 0.9896 - DV/DL = -44.1478 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 482000 TIME(PS) = 984.000 TEMP(K) = 299.66 PRESS = 0.0 - Etot = -15507.9685 EKtot = 3555.6313 EPtot = -19063.5999 - BOND = 21.5584 ANGLE = 22.1397 DIHED = 23.6525 - 1-4 NB = 14.1223 1-4 EEL = -640.9713 VDWAALS = 2804.8516 - EELEC = -21308.9530 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59934.9054 - Density = 0.9898 - DV/DL = -49.2447 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 482000 TIME(PS) = 984.000 TEMP(K) = 299.66 PRESS = 0.0 - Etot = -15507.9685 EKtot = 3555.6313 EPtot = -19063.5999 - BOND = 21.5584 ANGLE = 22.1397 DIHED = 23.6525 - 1-4 NB = 14.1223 1-4 EEL = -640.9713 VDWAALS = 2804.8516 - EELEC = -21308.9530 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59934.9054 - Density = 0.9898 - DV/DL = -49.2447 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 483000 TIME(PS) = 986.000 TEMP(K) = 298.53 PRESS = 0.0 - Etot = -15443.8727 EKtot = 3542.2288 EPtot = -18986.1014 - BOND = 14.6818 ANGLE = 28.1656 DIHED = 20.7029 - 1-4 NB = 18.2218 1-4 EEL = -640.2166 VDWAALS = 2708.8343 - EELEC = -21136.4911 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59903.0011 - Density = 0.9903 - DV/DL = -49.9615 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 483000 TIME(PS) = 986.000 TEMP(K) = 298.53 PRESS = 0.0 - Etot = -15443.8727 EKtot = 3542.2288 EPtot = -18986.1014 - BOND = 14.6818 ANGLE = 28.1656 DIHED = 20.7029 - 1-4 NB = 18.2218 1-4 EEL = -640.2166 VDWAALS = 2708.8343 - EELEC = -21136.4911 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59903.0011 - Density = 0.9903 - DV/DL = -49.9615 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 484000 TIME(PS) = 988.000 TEMP(K) = 292.26 PRESS = 0.0 - Etot = -15566.2582 EKtot = 3467.8372 EPtot = -19034.0953 - BOND = 17.3635 ANGLE = 27.9860 DIHED = 24.1078 - 1-4 NB = 13.4963 1-4 EEL = -634.5360 VDWAALS = 2798.6770 - EELEC = -21281.1898 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.6351 - Density = 0.9904 - DV/DL = -54.6489 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 484000 TIME(PS) = 988.000 TEMP(K) = 292.26 PRESS = 0.0 - Etot = -15566.2582 EKtot = 3467.8372 EPtot = -19034.0953 - BOND = 17.3635 ANGLE = 27.9860 DIHED = 24.1078 - 1-4 NB = 13.4963 1-4 EEL = -634.5360 VDWAALS = 2798.6770 - EELEC = -21281.1898 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.6351 - Density = 0.9904 - DV/DL = -54.6489 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 485000 TIME(PS) = 990.000 TEMP(K) = 299.87 PRESS = 0.0 - Etot = -15660.8014 EKtot = 3558.0845 EPtot = -19218.8859 - BOND = 27.3181 ANGLE = 20.8730 DIHED = 18.8362 - 1-4 NB = 16.3743 1-4 EEL = -637.2021 VDWAALS = 2765.4759 - EELEC = -21430.5612 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59084.7650 - Density = 1.0040 - DV/DL = -46.0741 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 485000 TIME(PS) = 990.000 TEMP(K) = 299.87 PRESS = 0.0 - Etot = -15660.8014 EKtot = 3558.0845 EPtot = -19218.8859 - BOND = 27.3181 ANGLE = 20.8730 DIHED = 18.8362 - 1-4 NB = 16.3743 1-4 EEL = -637.2021 VDWAALS = 2765.4759 - EELEC = -21430.5612 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59084.7650 - Density = 1.0040 - DV/DL = -46.0741 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 486000 TIME(PS) = 992.000 TEMP(K) = 296.47 PRESS = 0.0 - Etot = -15450.1319 EKtot = 3517.7297 EPtot = -18967.8616 - BOND = 16.8455 ANGLE = 20.0620 DIHED = 32.8286 - 1-4 NB = 14.2557 1-4 EEL = -644.4061 VDWAALS = 2653.3006 - EELEC = -21060.7479 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60005.9284 - Density = 0.9886 - DV/DL = -48.8160 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 486000 TIME(PS) = 992.000 TEMP(K) = 296.47 PRESS = 0.0 - Etot = -15450.1319 EKtot = 3517.7297 EPtot = -18967.8616 - BOND = 16.8455 ANGLE = 20.0620 DIHED = 32.8286 - 1-4 NB = 14.2557 1-4 EEL = -644.4061 VDWAALS = 2653.3006 - EELEC = -21060.7479 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60005.9284 - Density = 0.9886 - DV/DL = -48.8160 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 487000 TIME(PS) = 994.000 TEMP(K) = 295.36 PRESS = 0.0 - Etot = -15485.9251 EKtot = 3504.5674 EPtot = -18990.4925 - BOND = 23.6374 ANGLE = 24.8562 DIHED = 26.7408 - 1-4 NB = 14.9994 1-4 EEL = -641.9405 VDWAALS = 2821.5399 - EELEC = -21260.3257 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60190.8026 - Density = 0.9856 - DV/DL = -49.1530 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 487000 TIME(PS) = 994.000 TEMP(K) = 295.36 PRESS = 0.0 - Etot = -15485.9251 EKtot = 3504.5674 EPtot = -18990.4925 - BOND = 23.6374 ANGLE = 24.8562 DIHED = 26.7408 - 1-4 NB = 14.9994 1-4 EEL = -641.9405 VDWAALS = 2821.5399 - EELEC = -21260.3257 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60190.8026 - Density = 0.9856 - DV/DL = -49.1530 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 488000 TIME(PS) = 996.000 TEMP(K) = 297.02 PRESS = 0.0 - Etot = -15496.1496 EKtot = 3524.3171 EPtot = -19020.4668 - BOND = 16.8911 ANGLE = 23.5992 DIHED = 28.5096 - 1-4 NB = 13.1093 1-4 EEL = -636.8586 VDWAALS = 2702.4737 - EELEC = -21168.1912 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60199.7843 - Density = 0.9854 - DV/DL = -44.7547 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 488000 TIME(PS) = 996.000 TEMP(K) = 297.02 PRESS = 0.0 - Etot = -15496.1496 EKtot = 3524.3171 EPtot = -19020.4668 - BOND = 16.8911 ANGLE = 23.5992 DIHED = 28.5096 - 1-4 NB = 13.1093 1-4 EEL = -636.8586 VDWAALS = 2702.4737 - EELEC = -21168.1912 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60199.7843 - Density = 0.9854 - DV/DL = -44.7547 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 489000 TIME(PS) = 998.000 TEMP(K) = 297.99 PRESS = 0.0 - Etot = -15513.2562 EKtot = 3535.8010 EPtot = -19049.0572 - BOND = 24.7806 ANGLE = 21.3637 DIHED = 30.1670 - 1-4 NB = 14.3630 1-4 EEL = -641.5480 VDWAALS = 2912.9674 - EELEC = -21411.1509 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60513.2660 - Density = 0.9803 - DV/DL = -47.7469 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 489000 TIME(PS) = 998.000 TEMP(K) = 297.99 PRESS = 0.0 - Etot = -15513.2562 EKtot = 3535.8010 EPtot = -19049.0572 - BOND = 24.7806 ANGLE = 21.3637 DIHED = 30.1670 - 1-4 NB = 14.3630 1-4 EEL = -641.5480 VDWAALS = 2912.9674 - EELEC = -21411.1509 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60513.2660 - Density = 0.9803 - DV/DL = -47.7469 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.13695 - -| TI region 1 - - - NSTEP = 490000 TIME(PS) = 1000.000 TEMP(K) = 299.93 PRESS = 0.0 - Etot = -15514.8578 EKtot = 3558.8774 EPtot = -19073.7352 - BOND = 24.3626 ANGLE = 34.3624 DIHED = 33.1832 - 1-4 NB = 15.4250 1-4 EEL = -645.4604 VDWAALS = 2775.1182 - EELEC = -21310.7262 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60061.4001 - Density = 0.9877 - DV/DL = -50.5147 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 490000 TIME(PS) = 1000.000 TEMP(K) = 299.93 PRESS = 0.0 - Etot = -15514.8578 EKtot = 3558.8774 EPtot = -19073.7352 - BOND = 24.3626 ANGLE = 34.3624 DIHED = 33.1832 - 1-4 NB = 15.4250 1-4 EEL = -645.4604 VDWAALS = 2775.1182 - EELEC = -21310.7262 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60061.4001 - Density = 0.9877 - DV/DL = -50.5147 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 491000 TIME(PS) = 1002.000 TEMP(K) = 299.17 PRESS = 0.0 - Etot = -15440.5583 EKtot = 3549.7656 EPtot = -18990.3239 - BOND = 29.0500 ANGLE = 23.1258 DIHED = 24.2147 - 1-4 NB = 13.8870 1-4 EEL = -639.1259 VDWAALS = 2797.9387 - EELEC = -21239.4141 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60245.6839 - Density = 0.9847 - DV/DL = -53.6693 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 491000 TIME(PS) = 1002.000 TEMP(K) = 299.17 PRESS = 0.0 - Etot = -15440.5583 EKtot = 3549.7656 EPtot = -18990.3239 - BOND = 29.0500 ANGLE = 23.1258 DIHED = 24.2147 - 1-4 NB = 13.8870 1-4 EEL = -639.1259 VDWAALS = 2797.9387 - EELEC = -21239.4141 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60245.6839 - Density = 0.9847 - DV/DL = -53.6693 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 492000 TIME(PS) = 1004.000 TEMP(K) = 297.22 PRESS = 0.0 - Etot = -15554.9924 EKtot = 3526.6118 EPtot = -19081.6042 - BOND = 18.1930 ANGLE = 20.3550 DIHED = 29.0502 - 1-4 NB = 14.9023 1-4 EEL = -641.2878 VDWAALS = 2827.3538 - EELEC = -21350.1706 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60748.4571 - Density = 0.9765 - DV/DL = -52.2651 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 492000 TIME(PS) = 1004.000 TEMP(K) = 297.22 PRESS = 0.0 - Etot = -15554.9924 EKtot = 3526.6118 EPtot = -19081.6042 - BOND = 18.1930 ANGLE = 20.3550 DIHED = 29.0502 - 1-4 NB = 14.9023 1-4 EEL = -641.2878 VDWAALS = 2827.3538 - EELEC = -21350.1706 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60748.4571 - Density = 0.9765 - DV/DL = -52.2651 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 493000 TIME(PS) = 1006.000 TEMP(K) = 294.06 PRESS = 0.0 - Etot = -15488.6070 EKtot = 3489.2090 EPtot = -18977.8160 - BOND = 22.0447 ANGLE = 29.3919 DIHED = 19.8761 - 1-4 NB = 14.7833 1-4 EEL = -637.5298 VDWAALS = 2862.5793 - EELEC = -21288.9614 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59741.8922 - Density = 0.9930 - DV/DL = -57.3040 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 493000 TIME(PS) = 1006.000 TEMP(K) = 294.06 PRESS = 0.0 - Etot = -15488.6070 EKtot = 3489.2090 EPtot = -18977.8160 - BOND = 22.0447 ANGLE = 29.3919 DIHED = 19.8761 - 1-4 NB = 14.7833 1-4 EEL = -637.5298 VDWAALS = 2862.5793 - EELEC = -21288.9614 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59741.8922 - Density = 0.9930 - DV/DL = -57.3040 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 494000 TIME(PS) = 1008.000 TEMP(K) = 298.65 PRESS = 0.0 - Etot = -15479.5418 EKtot = 3543.6016 EPtot = -19023.1433 - BOND = 22.7977 ANGLE = 22.7666 DIHED = 17.2679 - 1-4 NB = 18.0669 1-4 EEL = -639.1426 VDWAALS = 2879.0000 - EELEC = -21343.8998 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59701.8497 - Density = 0.9937 - DV/DL = -48.4655 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 494000 TIME(PS) = 1008.000 TEMP(K) = 298.65 PRESS = 0.0 - Etot = -15479.5418 EKtot = 3543.6016 EPtot = -19023.1433 - BOND = 22.7977 ANGLE = 22.7666 DIHED = 17.2679 - 1-4 NB = 18.0669 1-4 EEL = -639.1426 VDWAALS = 2879.0000 - EELEC = -21343.8998 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59701.8497 - Density = 0.9937 - DV/DL = -48.4655 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 495000 TIME(PS) = 1010.000 TEMP(K) = 293.67 PRESS = 0.0 - Etot = -15476.5564 EKtot = 3484.5195 EPtot = -18961.0759 - BOND = 21.2429 ANGLE = 31.5903 DIHED = 17.4843 - 1-4 NB = 18.5729 1-4 EEL = -639.9875 VDWAALS = 2776.4279 - EELEC = -21186.4067 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59860.4017 - Density = 0.9910 - DV/DL = -51.6816 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 495000 TIME(PS) = 1010.000 TEMP(K) = 293.67 PRESS = 0.0 - Etot = -15476.5564 EKtot = 3484.5195 EPtot = -18961.0759 - BOND = 21.2429 ANGLE = 31.5903 DIHED = 17.4843 - 1-4 NB = 18.5729 1-4 EEL = -639.9875 VDWAALS = 2776.4279 - EELEC = -21186.4067 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59860.4017 - Density = 0.9910 - DV/DL = -51.6816 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 496000 TIME(PS) = 1012.000 TEMP(K) = 290.22 PRESS = 0.0 - Etot = -15530.7724 EKtot = 3443.5574 EPtot = -18974.3297 - BOND = 28.7204 ANGLE = 23.6778 DIHED = 20.7078 - 1-4 NB = 17.3581 1-4 EEL = -644.4949 VDWAALS = 2740.8127 - EELEC = -21161.1116 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59820.9746 - Density = 0.9917 - DV/DL = -51.4239 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 496000 TIME(PS) = 1012.000 TEMP(K) = 290.22 PRESS = 0.0 - Etot = -15530.7724 EKtot = 3443.5574 EPtot = -18974.3297 - BOND = 28.7204 ANGLE = 23.6778 DIHED = 20.7078 - 1-4 NB = 17.3581 1-4 EEL = -644.4949 VDWAALS = 2740.8127 - EELEC = -21161.1116 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59820.9746 - Density = 0.9917 - DV/DL = -51.4239 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 497000 TIME(PS) = 1014.000 TEMP(K) = 293.22 PRESS = 0.0 - Etot = -15508.6101 EKtot = 3479.2021 EPtot = -18987.8123 - BOND = 19.7845 ANGLE = 24.6423 DIHED = 23.3419 - 1-4 NB = 18.8893 1-4 EEL = -644.5103 VDWAALS = 2777.0654 - EELEC = -21207.0254 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59468.3856 - Density = 0.9976 - DV/DL = -50.0737 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 497000 TIME(PS) = 1014.000 TEMP(K) = 293.22 PRESS = 0.0 - Etot = -15508.6101 EKtot = 3479.2021 EPtot = -18987.8123 - BOND = 19.7845 ANGLE = 24.6423 DIHED = 23.3419 - 1-4 NB = 18.8893 1-4 EEL = -644.5103 VDWAALS = 2777.0654 - EELEC = -21207.0254 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59468.3856 - Density = 0.9976 - DV/DL = -50.0737 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 498000 TIME(PS) = 1016.000 TEMP(K) = 295.40 PRESS = 0.0 - Etot = -15627.4579 EKtot = 3505.1038 EPtot = -19132.5616 - BOND = 17.2612 ANGLE = 28.5078 DIHED = 22.7442 - 1-4 NB = 17.9381 1-4 EEL = -644.8927 VDWAALS = 2790.8339 - EELEC = -21364.9541 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59508.6977 - Density = 0.9969 - DV/DL = -48.3631 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 498000 TIME(PS) = 1016.000 TEMP(K) = 295.40 PRESS = 0.0 - Etot = -15627.4579 EKtot = 3505.1038 EPtot = -19132.5616 - BOND = 17.2612 ANGLE = 28.5078 DIHED = 22.7442 - 1-4 NB = 17.9381 1-4 EEL = -644.8927 VDWAALS = 2790.8339 - EELEC = -21364.9541 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59508.6977 - Density = 0.9969 - DV/DL = -48.3631 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 499000 TIME(PS) = 1018.000 TEMP(K) = 296.98 PRESS = 0.0 - Etot = -15502.9610 EKtot = 3523.8203 EPtot = -19026.7814 - BOND = 20.7291 ANGLE = 21.7288 DIHED = 21.3223 - 1-4 NB = 13.7041 1-4 EEL = -642.7734 VDWAALS = 2789.9104 - EELEC = -21251.4027 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59976.6984 - Density = 0.9891 - DV/DL = -49.2820 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 499000 TIME(PS) = 1018.000 TEMP(K) = 296.98 PRESS = 0.0 - Etot = -15502.9610 EKtot = 3523.8203 EPtot = -19026.7814 - BOND = 20.7291 ANGLE = 21.7288 DIHED = 21.3223 - 1-4 NB = 13.7041 1-4 EEL = -642.7734 VDWAALS = 2789.9104 - EELEC = -21251.4027 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59976.6984 - Density = 0.9891 - DV/DL = -49.2820 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.14119 -wrapping first mol.: 0.00000 0.00000 34.14119 - -| TI region 1 - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 287.60 PRESS = 0.0 - Etot = -15546.3655 EKtot = 3412.4685 EPtot = -18958.8341 - BOND = 20.1436 ANGLE = 22.2739 DIHED = 22.0489 - 1-4 NB = 17.5019 1-4 EEL = -649.5376 VDWAALS = 2792.3360 - EELEC = -21183.6007 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.8080 - Density = 0.9873 - DV/DL = -48.8541 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 287.60 PRESS = 0.0 - Etot = -15546.3655 EKtot = 3412.4685 EPtot = -18958.8341 - BOND = 20.1436 ANGLE = 22.2739 DIHED = 22.0489 - 1-4 NB = 17.5019 1-4 EEL = -649.5376 VDWAALS = 2792.3360 - EELEC = -21183.6007 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.8080 - Density = 0.9873 - DV/DL = -48.8541 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.34 PRESS = 0.0 - Etot = -15495.7811 EKtot = 3528.0738 EPtot = -19023.8549 - BOND = 21.4993 ANGLE = 23.6128 DIHED = 23.5870 - 1-4 NB = 15.6723 1-4 EEL = -639.5334 VDWAALS = 2783.5621 - EELEC = -21252.2551 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59961.5487 - Density = 0.9894 - DV/DL = -48.8514 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.73 PRESS = 0.0 - Etot = 72.2987 EKtot = 44.2066 EPtot = 61.0866 - BOND = 4.0062 ANGLE = 3.7804 DIHED = 4.0589 - 1-4 NB = 1.4956 1-4 EEL = 4.2545 VDWAALS = 67.9759 - EELEC = 103.6658 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 390.2686 - Density = 0.0064 - DV/DL = 3.5905 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.34 PRESS = 0.0 - Etot = -15495.7811 EKtot = 3528.0738 EPtot = -19023.8549 - BOND = 21.4993 ANGLE = 23.6128 DIHED = 23.5870 - 1-4 NB = 15.6723 1-4 EEL = -639.5334 VDWAALS = 2783.5621 - EELEC = -21252.2551 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59961.5487 - Density = 0.9894 - DV/DL = -48.8514 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.73 PRESS = 0.0 - Etot = 72.2987 EKtot = 44.2066 EPtot = 61.0866 - BOND = 4.0062 ANGLE = 3.7804 DIHED = 4.0589 - 1-4 NB = 1.4956 1-4 EEL = 4.2545 VDWAALS = 67.9759 - EELEC = 103.6658 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 390.2686 - Density = 0.0064 - DV/DL = 3.5905 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.73 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -48.3618 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -48.3618 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 500000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.29 PRESS = 0.0 - Etot = -15495.5526 EKtot = 3527.5078 EPtot = -19023.0604 - BOND = 21.4855 ANGLE = 23.8077 DIHED = 23.1318 - 1-4 NB = 15.5513 1-4 EEL = -639.9445 VDWAALS = 2782.8480 - EELEC = -21249.9402 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60021.7926 - Density = 0.9884 - DV/DL = -48.7362 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.91 PRESS = 0.0 - Etot = 151.0242 EKtot = 58.2020 EPtot = 113.4197 - BOND = 4.1378 ANGLE = 3.8926 DIHED = 3.9345 - 1-4 NB = 1.4699 1-4 EEL = 4.3386 VDWAALS = 80.2889 - EELEC = 171.7026 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 389.0801 - Density = 0.0064 - DV/DL = 3.6927 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 500000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.29 PRESS = 0.0 - Etot = -15495.5526 EKtot = 3527.5078 EPtot = -19023.0604 - BOND = 21.4855 ANGLE = 23.8077 DIHED = 23.1318 - 1-4 NB = 15.5513 1-4 EEL = -639.9445 VDWAALS = 2782.8480 - EELEC = -21249.9402 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60021.7926 - Density = 0.9884 - DV/DL = -48.7362 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.91 PRESS = 0.0 - Etot = 151.0242 EKtot = 58.2020 EPtot = 113.4197 - BOND = 4.1378 ANGLE = 3.8926 DIHED = 3.9345 - 1-4 NB = 1.4699 1-4 EEL = 4.3386 VDWAALS = 80.2889 - EELEC = 171.7026 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 389.0801 - Density = 0.0064 - DV/DL = 3.6927 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 500000 STEPS - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.91 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -48.2483 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -48.2483 - ------------------------------------------------------------------------------ - -| MC Barostat: 5000 volume changes attempted. -| MC Barostat: 1982 changes successful ( 39.64%) - ------------------------------------------------------------------------------ - --------------------------------------------------------------------------------- - 5. TIMINGS --------------------------------------------------------------------------------- - -| NonSetup CPU Time in Major Routines: -| -| Routine Sec % -| ------------------------------ -| Nonbond 207.14 80.35 -| Bond 0.00 0.00 -| Angle 0.00 0.00 -| Dihedral 0.00 0.00 -| Shake 4.49 1.74 -| RunMD 44.23 17.16 -| Other 1.93 0.75 -| ------------------------------ -| Total 257.79 - -| PME Nonbond Pairlist CPU Time: -| -| Routine Sec % -| --------------------------------- -| Set Up Cit 0.00 0.00 -| Build List 0.00 0.00 -| --------------------------------- -| Total 0.00 0.00 - -| PME Direct Force CPU Time: -| -| Routine Sec % -| --------------------------------- -| NonBonded Calc 0.00 0.00 -| Exclude Masked 0.00 0.00 -| Other 0.42 0.16 -| --------------------------------- -| Total 0.42 0.16 - -| PME Reciprocal Force CPU Time: -| -| Routine Sec % -| --------------------------------- -| 1D bspline 0.00 0.00 -| Grid Charges 0.00 0.00 -| Scalar Sum 0.00 0.00 -| Gradient Sum 0.00 0.00 -| FFT 0.00 0.00 -| --------------------------------- -| Total 0.00 0.00 - -| Final Performance Info: -| ----------------------------------------------------- -| Average timings for last 36000 steps: -| Elapsed(s) = 18.58 Per Step(ms) = 0.52 -| ns/day = 334.81 seconds/ns = 258.06 -| -| Average timings for all steps: -| Elapsed(s) = 259.14 Per Step(ms) = 0.52 -| ns/day = 333.41 seconds/ns = 259.14 -| ----------------------------------------------------- - -| Setup CPU time: 0.90 seconds -| NonSetup CPU time: 257.79 seconds -| Total CPU time: 258.70 seconds 0.07 hours - -| Setup wall time: 1 seconds -| NonSetup wall time: 259 seconds -| Total wall time: 260 seconds 0.07 hours diff --git a/src/alchemtest/amber/simplesolvated/charge/0.00/ti-0.00.out.tar.bz2 b/src/alchemtest/amber/simplesolvated/charge/0.00/ti-0.00.out.tar.bz2 new file mode 100644 index 0000000000000000000000000000000000000000..4740de4683204faa58564c85043581f213046cbe GIT binary patch literal 46623 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PMEMD implementation of SANDER, Release 16 - -| Run on 09/25/2017 at 15:28:02 - -| Executable path: /software/amber16_latest_patched/bin/pmemd.cuda -| Working directory: /free_energy/17124-1~18637-1/solvated/charge/0.50 -| Hostname: stxcompute011 - - [-O]verwriting output - -File Assignments: -| MDIN: ti.in -| MDOUT: ti-0.50.out -| INPCRD: heat-0.50.rst7 -| PARM: ti.parm7 -| RESTRT: ti-0.50.rst7 -| REFC: heat-0.50.rst7 -| MDVEL: mdvel -| MDEN: ti-0.50.en -| MDCRD: ti-0.50.nc -| MDINFO: ti-0.50.info -| MDFRC: mdfrc - - - Here is the input file: - -TI/FEP, NpT, charge transformation - &cntrl - ! please adjust namelist parameters to your needs! - - ! parameters for general MD - imin = 0, nstlim = 500000, irest = 1, ntx = 5, dt = 0.002, - ntt = 3, temp0 = 298.0, gamma_ln = 2.0, ig = -1, - ntb = 2, - ntp = 1, barostat = 2, pres0 = 1.01325, taup = 2.0, - ntwe = 1000, ntwx = 10000, ntpr = 1000, ntwr = 50000, ntave = 50000, - ioutfm = 1, iwrap = 1, ntxo = 2, - - ! parameters for alchemical free energy simulation - ntc = 2, ntf = 1, - noshakemask = ':1,2', - - icfe = 1, ifsc = 0, clambda = 0.50, scalpha = 0.5, scbeta = 12.0, - ifmbar = 0, bar_intervall = 500, bar_l_min = 0.0, bar_l_max = 1.0, - bar_l_incr = 0.1, ! ntpr = bar_intervall for alchemical analysis tool - - timask1=':1', timask2=':2', -scmask1='', -scmask2='', - crgmask = '', - / - &ewald - / - - -Note: ig = -1. Setting random seed to 772725 based on wallclock time in - microseconds. -| irandom = 1, using AMBER's internal random number generator (default). - -|--------------------- INFORMATION ---------------------- -| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. -| Version 16.0.0 -| -| 02/25/2016 -| -| Implementation by: -| Ross C. Walker (SDSC) -| Scott Le Grand (nVIDIA) -| -| Precision model in use: -| [SPFP] - Single Precision Forces, 64-bit Fixed Point -| Accumulation. (Default) -| -|-------------------------------------------------------- - -|----------------- CITATION INFORMATION ----------------- -| -| When publishing work that utilized the CUDA version -| of AMBER, please cite the following in addition to -| the regular AMBER citations: -| -| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan -| Poole; Scott Le Grand; Ross C. Walker "Routine -| microsecond molecular dynamics simulations with -| AMBER - Part II: Particle Mesh Ewald", J. Chem. -| Theory Comput., 2013, 9 (9), pp3878-3888, -| DOI: 10.1021/ct400314y. -| -| - Andreas W. Goetz; Mark J. Williamson; Dong Xu; -| Duncan Poole; Scott Le Grand; Ross C. Walker -| "Routine microsecond molecular dynamics simulations -| with AMBER - Part I: Generalized Born", J. Chem. -| Theory Comput., 2012, 8 (5), pp1542-1555. -| -| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker -| "SPFP: Speed without compromise - a mixed precision -| model for GPU accelerated molecular dynamics -| simulations.", Comp. Phys. Comm., 2013, 184 -| pp374-380, DOI: 10.1016/j.cpc.2012.09.022 -| -|-------------------------------------------------------- - -|------------------- GPU DEVICE INFO -------------------- -| -| CUDA_VISIBLE_DEVICES: 1 -| CUDA Capable Devices Detected: 1 -| CUDA Device ID in use: 0 -| CUDA Device Name: GeForce GTX 1080 Ti -| CUDA Device Global Mem Size: 11172 MB -| CUDA Device Num Multiprocessors: 28 -| CUDA Device Core Freq: 1.58 GHz -| -|-------------------------------------------------------- - - -| Conditional Compilation Defines Used: -| PUBFFT -| BINTRAJ -| CUDA -| EMIL - -| Largest sphere to fit in unit cell has radius = 17.062 - -| New format PARM file being parsed. -| Version = 1.000 Date = 09/25/17 Time = 14:56:00 - -| Note: 1-4 EEL scale factors are being read from the topology file. - -| Note: 1-4 VDW scale factors are being read from the topology file. -| Duplicated 0 dihedrals - -| Duplicated 0 dihedrals - --------------------------------------------------------------------------------- - 1. RESOURCE USE: --------------------------------------------------------------------------------- - - getting box info from netcdf restart file - NATOM = 5986 NTYPES = 15 NBONH = 5926 MBONA = 62 - NTHETH = 94 MTHETA = 84 NPHIH = 149 MPHIA = 130 - NHPARM = 0 NPARM = 0 NNB = 8354 NRES = 1962 - NBONA = 62 NTHETA = 84 NPHIA = 130 NUMBND = 20 - NUMANG = 30 NPTRA = 21 NATYP = 16 NPHB = 1 - IFBOX = 1 NMXRS = 53 IFCAP = 0 NEXTRA = 0 - NCOPY = 0 - -| Coordinate Index Table dimensions: 9 9 7 -| Direct force subcell size = 4.5418 4.7790 4.8749 - - BOX TYPE: RECTILINEAR - --------------------------------------------------------------------------------- - 2. CONTROL DATA FOR THE RUN --------------------------------------------------------------------------------- - -INT - -General flags: - imin = 0, nmropt = 0 - -Nature and format of input: - ntx = 5, irest = 1, ntrx = 1 - -Nature and format of output: - ntxo = 2, ntpr = 1000, ntrx = 1, ntwr = 50000 - iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 1000 - ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 - -Potential function: - ntf = 1, ntb = 2, igb = 0, nsnb = 25 - ipol = 0, gbsa = 0, iesp = 0 - dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 - -Frozen or restrained atoms: - ibelly = 0, ntr = 0 - -Molecular dynamics: - nstlim = 500000, nscm = 1000, nrespa = 1 - t = 0.00000, dt = 0.00200, vlimit = -1.00000 - -Langevin dynamics temperature regulation: - ig = 772725 - temp0 = 298.00000, tempi = 0.00000, gamma_ln= 2.00000 - -Pressure regulation: - ntp = 1 - pres0 = 1.01325, comp = 44.60000, taup = 2.00000 - Monte-Carlo Barostat: - mcbarint = 100 - -SHAKE: - ntc = 2, jfastw = 0 - tol = 0.00001 - -Free energy options: - icfe = 1, ifsc = 0, klambda = 1 - clambda = 0.5000, scalpha = 0.5000, scbeta = 12.0000 - sceeorder = 2 - dynlmb = 0.0000 logdvdl = 0 - -| Intermolecular bonds treatment: -| no_intermolecular_bonds = 1 - -| Energy averages sample interval: -| ene_avg_sampling = 1 - -Ewald parameters: - verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 - vdwmeth = 1, eedmeth = 1, netfrc = 1 - Box X = 40.877 Box Y = 43.011 Box Z = 34.124 - Alpha = 90.000 Beta = 90.000 Gamma = 90.000 - NFFT1 = 48 NFFT2 = 48 NFFT3 = 36 - Cutoff= 8.000 Tol =0.100E-04 - Ewald Coefficient = 0.34864 - Interpolation order = 4 - TI Mask 1 :1; matches 53 atoms - TI Mask 2 :2; matches 53 atoms - TI region 1: 5933 atoms - TI region 2: 5933 atoms - Checking for mismatched coordinates. - Noshake mask :1,2; matches 106 atoms. -| MONTE CARLO BAROSTAT IMPORTANT NOTE: -| The Monte-Carlo barostat does not require the virial to adjust the system volume. -| Since it is an expensive calculation, it is skipped for efficiency. A side-effect -| is that the reported pressure is always 0 because it is not calculated. - --------------------------------------------------------------------------------- - 3. ATOMIC COORDINATES AND VELOCITIES --------------------------------------------------------------------------------- - -INT - begin time read from input coords = 20.000 ps - - - Number of triangulated 3-point waters found: 1960 - Removing shake constraints from C30 INT 1 -- H52 INT 1 - Removing shake constraints from C30 INT 1 -- H53 INT 1 - Removing shake constraints from C30 INT 1 -- H51 INT 1 - Removing shake constraints from C26 INT 1 -- H47 INT 1 - Removing shake constraints from C26 INT 1 -- H48 INT 1 - Removing shake constraints from C26 INT 1 -- H49 INT 1 - Removing shake constraints from C24 INT 1 -- H46 INT 1 - Removing shake constraints from N27 INT 1 -- H50 INT 1 - Removing shake constraints from C21 INT 1 -- H45 INT 1 - Removing shake constraints from C20 INT 1 -- H42 INT 1 - Removing shake constraints from C20 INT 1 -- H43 INT 1 - Removing shake constraints from C20 INT 1 -- H44 INT 1 - Removing shake constraints from C16 INT 1 -- H40 INT 1 - Removing shake constraints from C16 INT 1 -- H41 INT 1 - Removing shake constraints from N13 INT 1 -- H39 INT 1 - Removing shake constraints from N9 INT 1 -- H38 INT 1 - Removing shake constraints from N9 INT 1 -- H37 INT 1 - Removing shake constraints from C7 INT 1 -- H36 INT 1 - Removing shake constraints from C2 INT 1 -- H34 INT 1 - Removing shake constraints from C2 INT 1 -- H35 INT 1 - Removing shake constraints from C1 INT 1 -- H31 INT 1 - Removing shake constraints from C1 INT 1 -- H32 INT 1 - Removing shake constraints from C1 INT 1 -- H33 INT 1 - Removing shake constraints from C30 L1 2 -- H52 L1 2 - Removing shake constraints from C30 L1 2 -- H53 L1 2 - Removing shake constraints from C30 L1 2 -- H51 L1 2 - Removing shake constraints from C26 L1 2 -- H47 L1 2 - Removing shake constraints from C26 L1 2 -- H48 L1 2 - Removing shake constraints from C26 L1 2 -- H49 L1 2 - Removing shake constraints from C24 L1 2 -- H46 L1 2 - Removing shake constraints from N27 L1 2 -- H50 L1 2 - Removing shake constraints from C21 L1 2 -- H45 L1 2 - Removing shake constraints from C20 L1 2 -- H42 L1 2 - Removing shake constraints from C20 L1 2 -- H43 L1 2 - Removing shake constraints from C20 L1 2 -- H44 L1 2 - Removing shake constraints from C16 L1 2 -- H40 L1 2 - Removing shake constraints from C16 L1 2 -- H41 L1 2 - Removing shake constraints from N13 L1 2 -- H39 L1 2 - Removing shake constraints from N9 L1 2 -- H38 L1 2 - Removing shake constraints from N9 L1 2 -- H37 L1 2 - Removing shake constraints from C7 L1 2 -- H36 L1 2 - Removing shake constraints from C2 L1 2 -- H34 L1 2 - Removing shake constraints from C2 L1 2 -- H35 L1 2 - Removing shake constraints from C1 L1 2 -- H31 L1 2 - Removing shake constraints from C1 L1 2 -- H32 L1 2 - Removing shake constraints from C1 L1 2 -- H33 L1 2 - Number of shake restraints removed: 46 - - Sum of charges for TI region 1 = 0.00001100 - Forcing neutrality... - - - Sum of charges for TI region 2 = -0.00001000 - Forcing neutrality... - -| Dynamic Memory, Types Used: -| Reals 428736 -| Integers 234688 - -| Nonbonded Pairs Initial Allocation: 999811 - -| GPU memory information (estimate): -| KB of GPU memory in use: 34113 -| KB of CPU memory in use: 8001 - --------------------------------------------------------------------------------- - 4. RESULTS --------------------------------------------------------------------------------- - - --------------------------------------------------- - APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION - using 5000.0 points per unit in tabled values - TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff -| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 -| CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960 - --------------------------------------------------- -|--------------------------------------------------- -| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION -| with 50.0 points per unit in tabled values -| Relative Error Limit not exceeded for r .gt. 2.47 -| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION -| with 50.0 points per unit in tabled values -| Relative Error Limit not exceeded for r .gt. 2.89 -|--------------------------------------------------- - -| TI region 1 - - - NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 281.44 PRESS = 0.0 - Etot = -16348.4045 EKtot = 3339.3904 EPtot = -19687.7949 - BOND = 21.6589 ANGLE = 29.5066 DIHED = 25.9600 - 1-4 NB = 15.6649 1-4 EEL = -667.7913 VDWAALS = 3103.0169 - EELEC = -22215.8109 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61449.2170 - Density = 0.9654 - DV/DL = -60.8724 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 281.44 PRESS = 0.0 - Etot = -16348.4045 EKtot = 3339.3904 EPtot = -19687.7949 - BOND = 21.6589 ANGLE = 29.5066 DIHED = 25.9600 - 1-4 NB = 15.6649 1-4 EEL = -667.7913 VDWAALS = 3103.0169 - EELEC = -22215.8109 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61449.2170 - Density = 0.9654 - DV/DL = -60.8724 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 297.46 PRESS = 0.0 - Etot = -15558.7740 EKtot = 3529.4932 EPtot = -19088.2672 - BOND = 23.2051 ANGLE = 20.5396 DIHED = 18.5967 - 1-4 NB = 14.1329 1-4 EEL = -660.4439 VDWAALS = 2770.7073 - EELEC = -21275.0050 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61025.6895 - Density = 0.9721 - DV/DL = -58.1060 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 297.46 PRESS = 0.0 - Etot = -15558.7740 EKtot = 3529.4932 EPtot = -19088.2672 - BOND = 23.2051 ANGLE = 20.5396 DIHED = 18.5967 - 1-4 NB = 14.1329 1-4 EEL = -660.4439 VDWAALS = 2770.7073 - EELEC = -21275.0050 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61025.6895 - Density = 0.9721 - DV/DL = -58.1060 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 293.67 PRESS = 0.0 - Etot = -15522.4697 EKtot = 3484.5786 EPtot = -19007.0483 - BOND = 24.1744 ANGLE = 27.7227 DIHED = 24.2993 - 1-4 NB = 17.1671 1-4 EEL = -664.6713 VDWAALS = 2780.2337 - EELEC = -21215.9742 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60283.1552 - Density = 0.9841 - DV/DL = -57.4414 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 293.67 PRESS = 0.0 - Etot = -15522.4697 EKtot = 3484.5786 EPtot = -19007.0483 - BOND = 24.1744 ANGLE = 27.7227 DIHED = 24.2993 - 1-4 NB = 17.1671 1-4 EEL = -664.6713 VDWAALS = 2780.2337 - EELEC = -21215.9742 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60283.1552 - Density = 0.9841 - DV/DL = -57.4414 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 293.17 PRESS = 0.0 - Etot = -15563.5254 EKtot = 3478.6118 EPtot = -19042.1372 - BOND = 28.1605 ANGLE = 23.2165 DIHED = 22.3022 - 1-4 NB = 17.1623 1-4 EEL = -662.5933 VDWAALS = 2751.7172 - EELEC = -21222.1025 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59791.9303 - Density = 0.9922 - DV/DL = -57.3206 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 293.17 PRESS = 0.0 - Etot = -15563.5254 EKtot = 3478.6118 EPtot = -19042.1372 - BOND = 28.1605 ANGLE = 23.2165 DIHED = 22.3022 - 1-4 NB = 17.1623 1-4 EEL = -662.5933 VDWAALS = 2751.7172 - EELEC = -21222.1025 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59791.9303 - Density = 0.9922 - DV/DL = -57.3206 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 299.78 PRESS = 0.0 - Etot = -15649.0402 EKtot = 3557.0884 EPtot = -19206.1286 - BOND = 18.7306 ANGLE = 26.2727 DIHED = 20.4338 - 1-4 NB = 19.6168 1-4 EEL = -671.2617 VDWAALS = 2851.4089 - EELEC = -21471.3296 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59317.0494 - Density = 1.0001 - DV/DL = -57.7390 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 299.78 PRESS = 0.0 - Etot = -15649.0402 EKtot = 3557.0884 EPtot = -19206.1286 - BOND = 18.7306 ANGLE = 26.2727 DIHED = 20.4338 - 1-4 NB = 19.6168 1-4 EEL = -671.2617 VDWAALS = 2851.4089 - EELEC = -21471.3296 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59317.0494 - Density = 1.0001 - DV/DL = -57.7390 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 297.83 PRESS = 0.0 - Etot = -15655.6014 EKtot = 3533.9612 EPtot = -19189.5626 - BOND = 26.7580 ANGLE = 16.9801 DIHED = 21.8794 - 1-4 NB = 18.6037 1-4 EEL = -667.4679 VDWAALS = 2900.0741 - EELEC = -21506.3899 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59373.0713 - Density = 0.9992 - DV/DL = -55.3451 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 297.83 PRESS = 0.0 - Etot = -15655.6014 EKtot = 3533.9612 EPtot = -19189.5626 - BOND = 26.7580 ANGLE = 16.9801 DIHED = 21.8794 - 1-4 NB = 18.6037 1-4 EEL = -667.4679 VDWAALS = 2900.0741 - EELEC = -21506.3899 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59373.0713 - Density = 0.9992 - DV/DL = -55.3451 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 303.48 PRESS = 0.0 - Etot = -15440.1022 EKtot = 3600.9111 EPtot = -19041.0133 - BOND = 26.3872 ANGLE = 19.1081 DIHED = 25.8073 - 1-4 NB = 15.3132 1-4 EEL = -664.9658 VDWAALS = 2798.9941 - EELEC = -21261.6573 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60126.4303 - Density = 0.9866 - DV/DL = -59.1814 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 303.48 PRESS = 0.0 - Etot = -15440.1022 EKtot = 3600.9111 EPtot = -19041.0133 - BOND = 26.3872 ANGLE = 19.1081 DIHED = 25.8073 - 1-4 NB = 15.3132 1-4 EEL = -664.9658 VDWAALS = 2798.9941 - EELEC = -21261.6573 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60126.4303 - Density = 0.9866 - DV/DL = -59.1814 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 296.07 PRESS = 0.0 - Etot = -15502.4467 EKtot = 3513.0698 EPtot = -19015.5166 - BOND = 19.4120 ANGLE = 27.9586 DIHED = 25.3680 - 1-4 NB = 15.4147 1-4 EEL = -668.3664 VDWAALS = 2798.1906 - EELEC = -21233.4940 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60456.8358 - Density = 0.9813 - DV/DL = -58.5041 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 296.07 PRESS = 0.0 - Etot = -15502.4467 EKtot = 3513.0698 EPtot = -19015.5166 - BOND = 19.4120 ANGLE = 27.9586 DIHED = 25.3680 - 1-4 NB = 15.4147 1-4 EEL = -668.3664 VDWAALS = 2798.1906 - EELEC = -21233.4940 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60456.8358 - Density = 0.9813 - DV/DL = -58.5041 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 296.61 PRESS = 0.0 - Etot = -15505.2004 EKtot = 3519.4539 EPtot = -19024.6542 - BOND = 16.1059 ANGLE = 25.9799 DIHED = 16.5198 - 1-4 NB = 16.3742 1-4 EEL = -664.0073 VDWAALS = 2859.1282 - EELEC = -21294.7550 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60455.0545 - Density = 0.9813 - DV/DL = -62.0777 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 296.61 PRESS = 0.0 - Etot = -15505.2004 EKtot = 3519.4539 EPtot = -19024.6542 - BOND = 16.1059 ANGLE = 25.9799 DIHED = 16.5198 - 1-4 NB = 16.3742 1-4 EEL = -664.0073 VDWAALS = 2859.1282 - EELEC = -21294.7550 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60455.0545 - Density = 0.9813 - DV/DL = -62.0777 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 296.98 PRESS = 0.0 - Etot = -15569.1682 EKtot = 3523.7944 EPtot = -19092.9627 - BOND = 20.1738 ANGLE = 19.3496 DIHED = 23.5572 - 1-4 NB = 16.0744 1-4 EEL = -667.3952 VDWAALS = 2861.8822 - EELEC = -21366.6046 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59518.8350 - Density = 0.9967 - DV/DL = -60.4337 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 296.98 PRESS = 0.0 - Etot = -15569.1682 EKtot = 3523.7944 EPtot = -19092.9627 - BOND = 20.1738 ANGLE = 19.3496 DIHED = 23.5572 - 1-4 NB = 16.0744 1-4 EEL = -667.3952 VDWAALS = 2861.8822 - EELEC = -21366.6046 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59518.8350 - Density = 0.9967 - DV/DL = -60.4337 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 293.66 PRESS = 0.0 - Etot = -15533.8972 EKtot = 3484.4573 EPtot = -19018.3545 - BOND = 23.8239 ANGLE = 28.1957 DIHED = 16.5796 - 1-4 NB = 16.8418 1-4 EEL = -665.3078 VDWAALS = 2737.3594 - EELEC = -21175.8471 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59955.9827 - Density = 0.9894 - DV/DL = -57.3092 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 293.66 PRESS = 0.0 - Etot = -15533.8972 EKtot = 3484.4573 EPtot = -19018.3545 - BOND = 23.8239 ANGLE = 28.1957 DIHED = 16.5796 - 1-4 NB = 16.8418 1-4 EEL = -665.3078 VDWAALS = 2737.3594 - EELEC = -21175.8471 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59955.9827 - Density = 0.9894 - DV/DL = -57.3092 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 301.13 PRESS = 0.0 - Etot = -15435.2448 EKtot = 3573.0840 EPtot = -19008.3287 - BOND = 18.9702 ANGLE = 29.8466 DIHED = 13.9431 - 1-4 NB = 15.1160 1-4 EEL = -664.3600 VDWAALS = 2737.1513 - EELEC = -21158.9959 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60104.0060 - Density = 0.9870 - DV/DL = -59.8308 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 301.13 PRESS = 0.0 - Etot = -15435.2448 EKtot = 3573.0840 EPtot = -19008.3287 - BOND = 18.9702 ANGLE = 29.8466 DIHED = 13.9431 - 1-4 NB = 15.1160 1-4 EEL = -664.3600 VDWAALS = 2737.1513 - EELEC = -21158.9959 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60104.0060 - Density = 0.9870 - DV/DL = -59.8308 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 301.19 PRESS = 0.0 - Etot = -15604.4053 EKtot = 3573.7649 EPtot = -19178.1702 - BOND = 18.1677 ANGLE = 23.8356 DIHED = 17.0624 - 1-4 NB = 14.7173 1-4 EEL = -663.1147 VDWAALS = 2960.0821 - EELEC = -21548.9207 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59341.3741 - Density = 0.9997 - DV/DL = -63.2553 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 301.19 PRESS = 0.0 - Etot = -15604.4053 EKtot = 3573.7649 EPtot = -19178.1702 - BOND = 18.1677 ANGLE = 23.8356 DIHED = 17.0624 - 1-4 NB = 14.7173 1-4 EEL = -663.1147 VDWAALS = 2960.0821 - EELEC = -21548.9207 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59341.3741 - Density = 0.9997 - DV/DL = -63.2553 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 300.73 PRESS = 0.0 - Etot = -15615.5459 EKtot = 3568.3340 EPtot = -19183.8799 - BOND = 25.8611 ANGLE = 25.4135 DIHED = 20.5364 - 1-4 NB = 14.8062 1-4 EEL = -664.6836 VDWAALS = 2911.4155 - EELEC = -21517.2289 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59032.6914 - Density = 1.0049 - DV/DL = -60.9850 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 300.73 PRESS = 0.0 - Etot = -15615.5459 EKtot = 3568.3340 EPtot = -19183.8799 - BOND = 25.8611 ANGLE = 25.4135 DIHED = 20.5364 - 1-4 NB = 14.8062 1-4 EEL = -664.6836 VDWAALS = 2911.4155 - EELEC = -21517.2289 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59032.6914 - Density = 1.0049 - DV/DL = -60.9850 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 300.20 PRESS = 0.0 - Etot = -15394.4474 EKtot = 3562.0757 EPtot = -18956.5230 - BOND = 18.9709 ANGLE = 27.8257 DIHED = 23.7311 - 1-4 NB = 14.3845 1-4 EEL = -655.7242 VDWAALS = 2776.3060 - EELEC = -21162.0171 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59556.8099 - Density = 0.9961 - DV/DL = -61.5188 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 300.20 PRESS = 0.0 - Etot = -15394.4474 EKtot = 3562.0757 EPtot = -18956.5230 - BOND = 18.9709 ANGLE = 27.8257 DIHED = 23.7311 - 1-4 NB = 14.3845 1-4 EEL = -655.7242 VDWAALS = 2776.3060 - EELEC = -21162.0171 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59556.8099 - Density = 0.9961 - DV/DL = -61.5188 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 296.64 PRESS = 0.0 - Etot = -15448.2840 EKtot = 3519.7495 EPtot = -18968.0335 - BOND = 21.5855 ANGLE = 23.9379 DIHED = 19.4980 - 1-4 NB = 15.4698 1-4 EEL = -663.9500 VDWAALS = 2811.5515 - EELEC = -21196.1262 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59076.5198 - Density = 1.0042 - DV/DL = -64.0190 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 296.64 PRESS = 0.0 - Etot = -15448.2840 EKtot = 3519.7495 EPtot = -18968.0335 - BOND = 21.5855 ANGLE = 23.9379 DIHED = 19.4980 - 1-4 NB = 15.4698 1-4 EEL = -663.9500 VDWAALS = 2811.5515 - EELEC = -21196.1262 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59076.5198 - Density = 1.0042 - DV/DL = -64.0190 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 297.74 PRESS = 0.0 - Etot = -15500.5206 EKtot = 3532.8179 EPtot = -19033.3385 - BOND = 18.6898 ANGLE = 26.8628 DIHED = 19.0779 - 1-4 NB = 13.0070 1-4 EEL = -659.0628 VDWAALS = 2773.0807 - EELEC = -21224.9938 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59611.5651 - Density = 0.9952 - DV/DL = -54.1852 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 297.74 PRESS = 0.0 - Etot = -15500.5206 EKtot = 3532.8179 EPtot = -19033.3385 - BOND = 18.6898 ANGLE = 26.8628 DIHED = 19.0779 - 1-4 NB = 13.0070 1-4 EEL = -659.0628 VDWAALS = 2773.0807 - EELEC = -21224.9938 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59611.5651 - Density = 0.9952 - DV/DL = -54.1852 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 295.26 PRESS = 0.0 - Etot = -15521.7805 EKtot = 3503.3667 EPtot = -19025.1472 - BOND = 27.8115 ANGLE = 21.5135 DIHED = 26.7985 - 1-4 NB = 18.2841 1-4 EEL = -673.4386 VDWAALS = 2722.4611 - EELEC = -21168.5772 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60294.0305 - Density = 0.9839 - DV/DL = -58.3111 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 295.26 PRESS = 0.0 - Etot = -15521.7805 EKtot = 3503.3667 EPtot = -19025.1472 - BOND = 27.8115 ANGLE = 21.5135 DIHED = 26.7985 - 1-4 NB = 18.2841 1-4 EEL = -673.4386 VDWAALS = 2722.4611 - EELEC = -21168.5772 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60294.0305 - Density = 0.9839 - DV/DL = -58.3111 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 294.50 PRESS = 0.0 - Etot = -15457.4245 EKtot = 3494.3523 EPtot = -18951.7768 - BOND = 21.4523 ANGLE = 28.9195 DIHED = 14.2716 - 1-4 NB = 14.0391 1-4 EEL = -654.4924 VDWAALS = 2805.3142 - EELEC = -21181.2812 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60204.6977 - Density = 0.9854 - DV/DL = -60.3873 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 294.50 PRESS = 0.0 - Etot = -15457.4245 EKtot = 3494.3523 EPtot = -18951.7768 - BOND = 21.4523 ANGLE = 28.9195 DIHED = 14.2716 - 1-4 NB = 14.0391 1-4 EEL = -654.4924 VDWAALS = 2805.3142 - EELEC = -21181.2812 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60204.6977 - Density = 0.9854 - DV/DL = -60.3873 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 297.97 PRESS = 0.0 - Etot = -15488.8457 EKtot = 3535.5374 EPtot = -19024.3830 - BOND = 22.1019 ANGLE = 22.5142 DIHED = 26.4395 - 1-4 NB = 14.2420 1-4 EEL = -661.1343 VDWAALS = 2760.1602 - EELEC = -21208.7065 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59755.8598 - Density = 0.9928 - DV/DL = -59.1147 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 297.97 PRESS = 0.0 - Etot = -15488.8457 EKtot = 3535.5374 EPtot = -19024.3830 - BOND = 22.1019 ANGLE = 22.5142 DIHED = 26.4395 - 1-4 NB = 14.2420 1-4 EEL = -661.1343 VDWAALS = 2760.1602 - EELEC = -21208.7065 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59755.8598 - Density = 0.9928 - DV/DL = -59.1147 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 296.32 PRESS = 0.0 - Etot = -15534.9999 EKtot = 3516.0042 EPtot = -19051.0040 - BOND = 23.1802 ANGLE = 21.1851 DIHED = 28.0711 - 1-4 NB = 14.4905 1-4 EEL = -662.1423 VDWAALS = 2858.0725 - EELEC = -21333.8610 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59572.7617 - Density = 0.9958 - DV/DL = -62.6848 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 296.32 PRESS = 0.0 - Etot = -15534.9999 EKtot = 3516.0042 EPtot = -19051.0040 - BOND = 23.1802 ANGLE = 21.1851 DIHED = 28.0711 - 1-4 NB = 14.4905 1-4 EEL = -662.1423 VDWAALS = 2858.0725 - EELEC = -21333.8610 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59572.7617 - Density = 0.9958 - DV/DL = -62.6848 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 297.79 PRESS = 0.0 - Etot = -15478.1867 EKtot = 3533.4663 EPtot = -19011.6530 - BOND = 25.7763 ANGLE = 21.9483 DIHED = 25.7335 - 1-4 NB = 15.1193 1-4 EEL = -663.7917 VDWAALS = 2720.3672 - EELEC = -21156.8057 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60603.7901 - Density = 0.9789 - DV/DL = -53.3755 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 297.79 PRESS = 0.0 - Etot = -15478.1867 EKtot = 3533.4663 EPtot = -19011.6530 - BOND = 25.7763 ANGLE = 21.9483 DIHED = 25.7335 - 1-4 NB = 15.1193 1-4 EEL = -663.7917 VDWAALS = 2720.3672 - EELEC = -21156.8057 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60603.7901 - Density = 0.9789 - DV/DL = -53.3755 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 299.51 PRESS = 0.0 - Etot = -15499.3678 EKtot = 3553.8938 EPtot = -19053.2616 - BOND = 19.1542 ANGLE = 22.8800 DIHED = 24.4013 - 1-4 NB = 15.6956 1-4 EEL = -664.6564 VDWAALS = 2817.2281 - EELEC = -21287.9644 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60707.4133 - Density = 0.9772 - DV/DL = -53.8694 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 299.51 PRESS = 0.0 - Etot = -15499.3678 EKtot = 3553.8938 EPtot = -19053.2616 - BOND = 19.1542 ANGLE = 22.8800 DIHED = 24.4013 - 1-4 NB = 15.6956 1-4 EEL = -664.6564 VDWAALS = 2817.2281 - EELEC = -21287.9644 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60707.4133 - Density = 0.9772 - DV/DL = -53.8694 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 294.95 PRESS = 0.0 - Etot = -15637.6522 EKtot = 3499.7363 EPtot = -19137.3885 - BOND = 18.5827 ANGLE = 24.1800 DIHED = 18.3963 - 1-4 NB = 15.9053 1-4 EEL = -654.9101 VDWAALS = 2872.7744 - EELEC = -21432.3172 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59998.1858 - Density = 0.9888 - DV/DL = -61.5650 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 294.95 PRESS = 0.0 - Etot = -15637.6522 EKtot = 3499.7363 EPtot = -19137.3885 - BOND = 18.5827 ANGLE = 24.1800 DIHED = 18.3963 - 1-4 NB = 15.9053 1-4 EEL = -654.9101 VDWAALS = 2872.7744 - EELEC = -21432.3172 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59998.1858 - Density = 0.9888 - DV/DL = -61.5650 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 297.82 PRESS = 0.0 - Etot = -15511.9248 EKtot = 3533.8130 EPtot = -19045.7378 - BOND = 31.1066 ANGLE = 30.5443 DIHED = 19.4471 - 1-4 NB = 16.2811 1-4 EEL = -666.4313 VDWAALS = 2777.6214 - EELEC = -21254.3070 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60143.9521 - Density = 0.9864 - DV/DL = -57.6908 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 297.82 PRESS = 0.0 - Etot = -15511.9248 EKtot = 3533.8130 EPtot = -19045.7378 - BOND = 31.1066 ANGLE = 30.5443 DIHED = 19.4471 - 1-4 NB = 16.2811 1-4 EEL = -666.4313 VDWAALS = 2777.6214 - EELEC = -21254.3070 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60143.9521 - Density = 0.9864 - DV/DL = -57.6908 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 295.73 PRESS = 0.0 - Etot = -15563.5521 EKtot = 3508.9370 EPtot = -19072.4891 - BOND = 16.0001 ANGLE = 22.7907 DIHED = 21.5362 - 1-4 NB = 15.3592 1-4 EEL = -671.5553 VDWAALS = 2797.6537 - EELEC = -21274.2738 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.9966 - Density = 0.9855 - DV/DL = -62.5870 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 295.73 PRESS = 0.0 - Etot = -15563.5521 EKtot = 3508.9370 EPtot = -19072.4891 - BOND = 16.0001 ANGLE = 22.7907 DIHED = 21.5362 - 1-4 NB = 15.3592 1-4 EEL = -671.5553 VDWAALS = 2797.6537 - EELEC = -21274.2738 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.9966 - Density = 0.9855 - DV/DL = -62.5870 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 297.93 PRESS = 0.0 - Etot = -15517.3427 EKtot = 3535.1216 EPtot = -19052.4643 - BOND = 16.4387 ANGLE = 31.7066 DIHED = 19.6260 - 1-4 NB = 15.8952 1-4 EEL = -662.8031 VDWAALS = 2796.1827 - EELEC = -21269.5103 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60046.9463 - Density = 0.9880 - DV/DL = -57.4808 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 297.93 PRESS = 0.0 - Etot = -15517.3427 EKtot = 3535.1216 EPtot = -19052.4643 - BOND = 16.4387 ANGLE = 31.7066 DIHED = 19.6260 - 1-4 NB = 15.8952 1-4 EEL = -662.8031 VDWAALS = 2796.1827 - EELEC = -21269.5103 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60046.9463 - Density = 0.9880 - DV/DL = -57.4808 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 296.95 PRESS = 0.0 - Etot = -15573.2313 EKtot = 3523.4302 EPtot = -19096.6615 - BOND = 23.7188 ANGLE = 19.6858 DIHED = 20.4892 - 1-4 NB = 15.0440 1-4 EEL = -660.2786 VDWAALS = 2883.0659 - EELEC = -21398.3866 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59893.2805 - Density = 0.9905 - DV/DL = -61.2284 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 296.95 PRESS = 0.0 - Etot = -15573.2313 EKtot = 3523.4302 EPtot = -19096.6615 - BOND = 23.7188 ANGLE = 19.6858 DIHED = 20.4892 - 1-4 NB = 15.0440 1-4 EEL = -660.2786 VDWAALS = 2883.0659 - EELEC = -21398.3866 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59893.2805 - Density = 0.9905 - DV/DL = -61.2284 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 295.93 PRESS = 0.0 - Etot = -15575.4962 EKtot = 3511.3245 EPtot = -19086.8207 - BOND = 22.3879 ANGLE = 23.7262 DIHED = 18.7965 - 1-4 NB = 13.4116 1-4 EEL = -661.7733 VDWAALS = 2756.3778 - EELEC = -21259.7474 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59968.4749 - Density = 0.9892 - DV/DL = -56.7392 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 295.93 PRESS = 0.0 - Etot = -15575.4962 EKtot = 3511.3245 EPtot = -19086.8207 - BOND = 22.3879 ANGLE = 23.7262 DIHED = 18.7965 - 1-4 NB = 13.4116 1-4 EEL = -661.7733 VDWAALS = 2756.3778 - EELEC = -21259.7474 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59968.4749 - Density = 0.9892 - DV/DL = -56.7392 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 293.99 PRESS = 0.0 - Etot = -15607.2918 EKtot = 3488.3228 EPtot = -19095.6146 - BOND = 26.8153 ANGLE = 23.9247 DIHED = 20.5662 - 1-4 NB = 14.7816 1-4 EEL = -661.3965 VDWAALS = 2796.5047 - EELEC = -21316.8106 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59769.1971 - Density = 0.9925 - DV/DL = -59.9767 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 293.99 PRESS = 0.0 - Etot = -15607.2918 EKtot = 3488.3228 EPtot = -19095.6146 - BOND = 26.8153 ANGLE = 23.9247 DIHED = 20.5662 - 1-4 NB = 14.7816 1-4 EEL = -661.3965 VDWAALS = 2796.5047 - EELEC = -21316.8106 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59769.1971 - Density = 0.9925 - DV/DL = -59.9767 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 296.91 PRESS = 0.0 - Etot = -15596.5717 EKtot = 3523.0474 EPtot = -19119.6190 - BOND = 21.9520 ANGLE = 28.7896 DIHED = 22.9059 - 1-4 NB = 17.8946 1-4 EEL = -666.9760 VDWAALS = 2784.0352 - EELEC = -21328.2203 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59400.0300 - Density = 0.9987 - DV/DL = -56.4705 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 296.91 PRESS = 0.0 - Etot = -15596.5717 EKtot = 3523.0474 EPtot = -19119.6190 - BOND = 21.9520 ANGLE = 28.7896 DIHED = 22.9059 - 1-4 NB = 17.8946 1-4 EEL = -666.9760 VDWAALS = 2784.0352 - EELEC = -21328.2203 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59400.0300 - Density = 0.9987 - DV/DL = -56.4705 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 301.52 PRESS = 0.0 - Etot = -15389.6259 EKtot = 3577.7346 EPtot = -18967.3605 - BOND = 22.2088 ANGLE = 23.9535 DIHED = 23.7056 - 1-4 NB = 14.6398 1-4 EEL = -662.3538 VDWAALS = 2783.6234 - EELEC = -21173.1379 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59640.8063 - Density = 0.9947 - DV/DL = -61.0472 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 301.52 PRESS = 0.0 - Etot = -15389.6259 EKtot = 3577.7346 EPtot = -18967.3605 - BOND = 22.2088 ANGLE = 23.9535 DIHED = 23.7056 - 1-4 NB = 14.6398 1-4 EEL = -662.3538 VDWAALS = 2783.6234 - EELEC = -21173.1379 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59640.8063 - Density = 0.9947 - DV/DL = -61.0472 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 302.46 PRESS = 0.0 - Etot = -15589.9425 EKtot = 3588.8123 EPtot = -19178.7547 - BOND = 22.0316 ANGLE = 24.4119 DIHED = 30.0953 - 1-4 NB = 15.9419 1-4 EEL = -668.3964 VDWAALS = 2854.0531 - EELEC = -21456.8921 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59379.5808 - Density = 0.9991 - DV/DL = -53.2625 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 302.46 PRESS = 0.0 - Etot = -15589.9425 EKtot = 3588.8123 EPtot = -19178.7547 - BOND = 22.0316 ANGLE = 24.4119 DIHED = 30.0953 - 1-4 NB = 15.9419 1-4 EEL = -668.3964 VDWAALS = 2854.0531 - EELEC = -21456.8921 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59379.5808 - Density = 0.9991 - DV/DL = -53.2625 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 294.45 PRESS = 0.0 - Etot = -15656.8546 EKtot = 3493.8105 EPtot = -19150.6652 - BOND = 21.6997 ANGLE = 21.0459 DIHED = 22.1669 - 1-4 NB = 16.9134 1-4 EEL = -671.2595 VDWAALS = 2829.7281 - EELEC = -21390.9597 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59448.9816 - Density = 0.9979 - DV/DL = -57.9270 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 294.45 PRESS = 0.0 - Etot = -15656.8546 EKtot = 3493.8105 EPtot = -19150.6652 - BOND = 21.6997 ANGLE = 21.0459 DIHED = 22.1669 - 1-4 NB = 16.9134 1-4 EEL = -671.2595 VDWAALS = 2829.7281 - EELEC = -21390.9597 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59448.9816 - Density = 0.9979 - DV/DL = -57.9270 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 295.18 PRESS = 0.0 - Etot = -15495.1656 EKtot = 3502.4717 EPtot = -18997.6373 - BOND = 18.1424 ANGLE = 27.2858 DIHED = 21.2384 - 1-4 NB = 18.6072 1-4 EEL = -664.0046 VDWAALS = 2790.1081 - EELEC = -21209.0145 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59693.3543 - Density = 0.9938 - DV/DL = -61.5913 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 295.18 PRESS = 0.0 - Etot = -15495.1656 EKtot = 3502.4717 EPtot = -18997.6373 - BOND = 18.1424 ANGLE = 27.2858 DIHED = 21.2384 - 1-4 NB = 18.6072 1-4 EEL = -664.0046 VDWAALS = 2790.1081 - EELEC = -21209.0145 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59693.3543 - Density = 0.9938 - DV/DL = -61.5913 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 296.53 PRESS = 0.0 - Etot = -15493.7375 EKtot = 3518.4773 EPtot = -19012.2147 - BOND = 22.6351 ANGLE = 27.1130 DIHED = 15.6352 - 1-4 NB = 14.6683 1-4 EEL = -666.7803 VDWAALS = 2686.8219 - EELEC = -21112.3079 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59796.1117 - Density = 0.9921 - DV/DL = -60.4084 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 296.53 PRESS = 0.0 - Etot = -15493.7372 EKtot = 3518.4775 EPtot = -19012.2147 - BOND = 22.6351 ANGLE = 27.1130 DIHED = 15.6352 - 1-4 NB = 14.6683 1-4 EEL = -666.7803 VDWAALS = 2686.8219 - EELEC = -21112.3079 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59796.1117 - Density = 0.9921 - DV/DL = -60.4084 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 293.01 PRESS = 0.0 - Etot = -15563.4914 EKtot = 3476.7092 EPtot = -19040.2006 - BOND = 26.4805 ANGLE = 26.2171 DIHED = 16.7301 - 1-4 NB = 15.4459 1-4 EEL = -658.7804 VDWAALS = 2870.6653 - EELEC = -21336.9592 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60128.5412 - Density = 0.9866 - DV/DL = -60.3307 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 293.01 PRESS = 0.0 - Etot = -15563.4914 EKtot = 3476.7092 EPtot = -19040.2006 - BOND = 26.4805 ANGLE = 26.2171 DIHED = 16.7301 - 1-4 NB = 15.4459 1-4 EEL = -658.7804 VDWAALS = 2870.6653 - EELEC = -21336.9592 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60128.5412 - Density = 0.9866 - DV/DL = -60.3307 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 304.49 PRESS = 0.0 - Etot = -15402.7387 EKtot = 3612.9087 EPtot = -19015.6474 - BOND = 23.5962 ANGLE = 21.7382 DIHED = 17.2001 - 1-4 NB = 12.1322 1-4 EEL = -657.4716 VDWAALS = 2878.4517 - EELEC = -21311.2941 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60245.4992 - Density = 0.9847 - DV/DL = -59.5814 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 304.49 PRESS = 0.0 - Etot = -15402.7387 EKtot = 3612.9087 EPtot = -19015.6474 - BOND = 23.5962 ANGLE = 21.7382 DIHED = 17.2001 - 1-4 NB = 12.1322 1-4 EEL = -657.4716 VDWAALS = 2878.4517 - EELEC = -21311.2941 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60245.4992 - Density = 0.9847 - DV/DL = -59.5814 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 294.96 PRESS = 0.0 - Etot = -15457.7526 EKtot = 3499.9114 EPtot = -18957.6640 - BOND = 16.4837 ANGLE = 25.7742 DIHED = 21.6306 - 1-4 NB = 15.9433 1-4 EEL = -671.4705 VDWAALS = 2749.2454 - EELEC = -21115.2707 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59794.1228 - Density = 0.9921 - DV/DL = -58.6116 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 294.96 PRESS = 0.0 - Etot = -15457.7526 EKtot = 3499.9114 EPtot = -18957.6640 - BOND = 16.4837 ANGLE = 25.7742 DIHED = 21.6306 - 1-4 NB = 15.9433 1-4 EEL = -671.4705 VDWAALS = 2749.2454 - EELEC = -21115.2707 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59794.1228 - Density = 0.9921 - DV/DL = -58.6116 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 301.03 PRESS = 0.0 - Etot = -15473.3763 EKtot = 3571.8564 EPtot = -19045.2327 - BOND = 22.5433 ANGLE = 20.9307 DIHED = 22.4146 - 1-4 NB = 16.3203 1-4 EEL = -666.5664 VDWAALS = 2830.8704 - EELEC = -21291.7455 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59568.0692 - Density = 0.9959 - DV/DL = -60.8811 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 301.03 PRESS = 0.0 - Etot = -15473.3763 EKtot = 3571.8564 EPtot = -19045.2327 - BOND = 22.5433 ANGLE = 20.9307 DIHED = 22.4146 - 1-4 NB = 16.3203 1-4 EEL = -666.5664 VDWAALS = 2830.8704 - EELEC = -21291.7455 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59568.0692 - Density = 0.9959 - DV/DL = -60.8811 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 298.87 PRESS = 0.0 - Etot = -15430.3713 EKtot = 3546.2732 EPtot = -18976.6445 - BOND = 19.8582 ANGLE = 17.6799 DIHED = 24.0185 - 1-4 NB = 19.4966 1-4 EEL = -668.5174 VDWAALS = 2845.3608 - EELEC = -21234.5412 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59558.3479 - Density = 0.9961 - DV/DL = -64.6245 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 298.87 PRESS = 0.0 - Etot = -15430.3711 EKtot = 3546.2734 EPtot = -18976.6445 - BOND = 19.8582 ANGLE = 17.6799 DIHED = 24.0185 - 1-4 NB = 19.4966 1-4 EEL = -668.5174 VDWAALS = 2845.3608 - EELEC = -21234.5412 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59558.3479 - Density = 0.9961 - DV/DL = -64.6245 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 299.36 PRESS = 0.0 - Etot = -15511.6514 EKtot = 3552.0518 EPtot = -19063.7031 - BOND = 20.9674 ANGLE = 23.9973 DIHED = 17.5564 - 1-4 NB = 16.1219 1-4 EEL = -664.8309 VDWAALS = 2740.1339 - EELEC = -21217.6493 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59817.7166 - Density = 0.9917 - DV/DL = -63.9546 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 299.36 PRESS = 0.0 - Etot = -15511.6514 EKtot = 3552.0518 EPtot = -19063.7031 - BOND = 20.9674 ANGLE = 23.9973 DIHED = 17.5564 - 1-4 NB = 16.1219 1-4 EEL = -664.8309 VDWAALS = 2740.1339 - EELEC = -21217.6493 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59817.7166 - Density = 0.9917 - DV/DL = -63.9546 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 297.70 PRESS = 0.0 - Etot = -15572.5935 EKtot = 3532.3679 EPtot = -19104.9614 - BOND = 16.5347 ANGLE = 26.6481 DIHED = 18.0181 - 1-4 NB = 15.6187 1-4 EEL = -662.6871 VDWAALS = 2896.1894 - EELEC = -21415.2832 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.4754 - Density = 0.9892 - DV/DL = -56.5110 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 297.70 PRESS = 0.0 - Etot = -15572.5935 EKtot = 3532.3679 EPtot = -19104.9614 - BOND = 16.5347 ANGLE = 26.6481 DIHED = 18.0181 - 1-4 NB = 15.6187 1-4 EEL = -662.6871 VDWAALS = 2896.1894 - EELEC = -21415.2832 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.4754 - Density = 0.9892 - DV/DL = -56.5110 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 293.98 PRESS = 0.0 - Etot = -15649.9505 EKtot = 3488.1848 EPtot = -19138.1353 - BOND = 23.4821 ANGLE = 19.0690 DIHED = 20.0197 - 1-4 NB = 15.4238 1-4 EEL = -667.4737 VDWAALS = 2854.8391 - EELEC = -21403.4954 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59276.1795 - Density = 1.0008 - DV/DL = -57.9727 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 293.98 PRESS = 0.0 - Etot = -15649.9505 EKtot = 3488.1848 EPtot = -19138.1353 - BOND = 23.4821 ANGLE = 19.0690 DIHED = 20.0197 - 1-4 NB = 15.4238 1-4 EEL = -667.4737 VDWAALS = 2854.8391 - EELEC = -21403.4954 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59276.1795 - Density = 1.0008 - DV/DL = -57.9727 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 295.96 PRESS = 0.0 - Etot = -15636.5507 EKtot = 3511.7612 EPtot = -19148.3119 - BOND = 31.3084 ANGLE = 20.8572 DIHED = 16.8671 - 1-4 NB = 16.3668 1-4 EEL = -664.1738 VDWAALS = 2846.6854 - EELEC = -21416.2232 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.3647 - Density = 0.9904 - DV/DL = -67.7658 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 295.96 PRESS = 0.0 - Etot = -15636.5507 EKtot = 3511.7612 EPtot = -19148.3119 - BOND = 31.3084 ANGLE = 20.8572 DIHED = 16.8671 - 1-4 NB = 16.3668 1-4 EEL = -664.1738 VDWAALS = 2846.6854 - EELEC = -21416.2232 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.3647 - Density = 0.9904 - DV/DL = -67.7658 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 294.37 PRESS = 0.0 - Etot = -15599.6299 EKtot = 3492.8313 EPtot = -19092.4612 - BOND = 18.3241 ANGLE = 29.3671 DIHED = 19.1816 - 1-4 NB = 16.7282 1-4 EEL = -662.7116 VDWAALS = 2763.1521 - EELEC = -21276.5026 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60118.8996 - Density = 0.9868 - DV/DL = -53.5679 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 294.37 PRESS = 0.0 - Etot = -15599.6299 EKtot = 3492.8313 EPtot = -19092.4612 - BOND = 18.3241 ANGLE = 29.3671 DIHED = 19.1816 - 1-4 NB = 16.7282 1-4 EEL = -662.7116 VDWAALS = 2763.1521 - EELEC = -21276.5026 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60118.8996 - Density = 0.9868 - DV/DL = -53.5679 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 297.38 PRESS = 0.0 - Etot = -15530.6965 EKtot = 3528.6052 EPtot = -19059.3017 - BOND = 24.9697 ANGLE = 29.3876 DIHED = 25.5241 - 1-4 NB = 15.8023 1-4 EEL = -659.0552 VDWAALS = 2854.9156 - EELEC = -21350.8457 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60043.7453 - Density = 0.9880 - DV/DL = -57.3503 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 297.38 PRESS = 0.0 - Etot = -15530.6965 EKtot = 3528.6052 EPtot = -19059.3017 - BOND = 24.9697 ANGLE = 29.3876 DIHED = 25.5241 - 1-4 NB = 15.8023 1-4 EEL = -659.0552 VDWAALS = 2854.9156 - EELEC = -21350.8457 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60043.7453 - Density = 0.9880 - DV/DL = -57.3503 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 296.45 PRESS = 0.0 - Etot = -15663.2667 EKtot = 3517.5662 EPtot = -19180.8328 - BOND = 28.0526 ANGLE = 24.3624 DIHED = 26.2236 - 1-4 NB = 14.1531 1-4 EEL = -661.9446 VDWAALS = 2881.2545 - EELEC = -21492.9344 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59676.0214 - Density = 0.9941 - DV/DL = -58.6564 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 296.45 PRESS = 0.0 - Etot = -15663.2667 EKtot = 3517.5662 EPtot = -19180.8328 - BOND = 28.0526 ANGLE = 24.3624 DIHED = 26.2236 - 1-4 NB = 14.1531 1-4 EEL = -661.9446 VDWAALS = 2881.2545 - EELEC = -21492.9344 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59676.0214 - Density = 0.9941 - DV/DL = -58.6564 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 300.32 PRESS = 0.0 - Etot = -15534.1393 EKtot = 3563.4678 EPtot = -19097.6071 - BOND = 21.0800 ANGLE = 24.9454 DIHED = 20.6622 - 1-4 NB = 15.9991 1-4 EEL = -662.6329 VDWAALS = 2867.8027 - EELEC = -21385.4636 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.1356 - Density = 0.9905 - DV/DL = -64.6254 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 300.32 PRESS = 0.0 - Etot = -15534.1393 EKtot = 3563.4678 EPtot = -19097.6071 - BOND = 21.0800 ANGLE = 24.9454 DIHED = 20.6622 - 1-4 NB = 15.9991 1-4 EEL = -662.6329 VDWAALS = 2867.8027 - EELEC = -21385.4636 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.1356 - Density = 0.9905 - DV/DL = -64.6254 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 305.01 PRESS = 0.0 - Etot = -15472.1550 EKtot = 3619.0559 EPtot = -19091.2109 - BOND = 21.2605 ANGLE = 26.5118 DIHED = 19.8564 - 1-4 NB = 15.3365 1-4 EEL = -667.2625 VDWAALS = 2652.1942 - EELEC = -21159.1078 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60108.0877 - Density = 0.9869 - DV/DL = -58.4284 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 305.01 PRESS = 0.0 - Etot = -15472.1550 EKtot = 3619.0559 EPtot = -19091.2109 - BOND = 21.2605 ANGLE = 26.5118 DIHED = 19.8564 - 1-4 NB = 15.3365 1-4 EEL = -667.2625 VDWAALS = 2652.1942 - EELEC = -21159.1078 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60108.0877 - Density = 0.9869 - DV/DL = -58.4284 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 296.36 PRESS = 0.0 - Etot = -15578.6999 EKtot = 3516.4100 EPtot = -19095.1100 - BOND = 21.8164 ANGLE = 24.5540 DIHED = 21.3103 - 1-4 NB = 15.5496 1-4 EEL = -665.2145 VDWAALS = 2805.8501 - EELEC = -21318.9760 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59941.1532 - Density = 0.9898 - DV/DL = -59.1121 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.10 PRESS = 0.0 - Etot = 395.6903 EKtot = 119.8387 EPtot = 286.3479 - BOND = 4.2381 ANGLE = 3.9900 DIHED = 3.5556 - 1-4 NB = 1.4664 1-4 EEL = 4.3098 VDWAALS = 142.7114 - EELEC = 415.6843 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 461.2757 - Density = 0.0076 - DV/DL = 3.7573 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 296.36 PRESS = 0.0 - Etot = -15578.6999 EKtot = 3516.4100 EPtot = -19095.1100 - BOND = 21.8164 ANGLE = 24.5540 DIHED = 21.3103 - 1-4 NB = 15.5496 1-4 EEL = -665.2145 VDWAALS = 2805.8501 - EELEC = -21318.9760 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59941.1532 - Density = 0.9898 - DV/DL = -59.1121 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.10 PRESS = 0.0 - Etot = 395.6903 EKtot = 119.8387 EPtot = 286.3479 - BOND = 4.2381 ANGLE = 3.9900 DIHED = 3.5556 - 1-4 NB = 1.4664 1-4 EEL = 4.3098 VDWAALS = 142.7114 - EELEC = 415.6843 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 461.2757 - Density = 0.0076 - DV/DL = 3.7573 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.10 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -58.5216 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -58.5216 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 296.14 PRESS = 0.0 - Etot = -15534.8120 EKtot = 3513.8086 EPtot = -19048.6206 - BOND = 18.5029 ANGLE = 19.7876 DIHED = 20.9530 - 1-4 NB = 18.7583 1-4 EEL = -667.2686 VDWAALS = 2879.6507 - EELEC = -21339.0046 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60113.0338 - Density = 0.9869 - DV/DL = -56.9737 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 296.14 PRESS = 0.0 - Etot = -15534.8120 EKtot = 3513.8086 EPtot = -19048.6206 - BOND = 18.5029 ANGLE = 19.7876 DIHED = 20.9530 - 1-4 NB = 18.7583 1-4 EEL = -667.2686 VDWAALS = 2879.6507 - EELEC = -21339.0046 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60113.0338 - Density = 0.9869 - DV/DL = -56.9737 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 299.32 PRESS = 0.0 - Etot = -15468.9467 EKtot = 3551.5933 EPtot = -19020.5399 - BOND = 17.7366 ANGLE = 29.9790 DIHED = 25.1073 - 1-4 NB = 15.5312 1-4 EEL = -662.5678 VDWAALS = 2766.9635 - EELEC = -21213.2896 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59706.8804 - Density = 0.9936 - DV/DL = -62.3475 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 299.32 PRESS = 0.0 - Etot = -15468.9467 EKtot = 3551.5933 EPtot = -19020.5399 - BOND = 17.7366 ANGLE = 29.9790 DIHED = 25.1073 - 1-4 NB = 15.5312 1-4 EEL = -662.5678 VDWAALS = 2766.9635 - EELEC = -21213.2896 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59706.8804 - Density = 0.9936 - DV/DL = -62.3475 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 302.53 PRESS = 0.0 - Etot = -15439.6149 EKtot = 3589.6953 EPtot = -19029.3102 - BOND = 25.4231 ANGLE = 26.3041 DIHED = 31.6226 - 1-4 NB = 13.9811 1-4 EEL = -665.8484 VDWAALS = 2886.6371 - EELEC = -21347.4298 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60015.6653 - Density = 0.9885 - DV/DL = -56.9225 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 302.53 PRESS = 0.0 - Etot = -15439.6149 EKtot = 3589.6953 EPtot = -19029.3102 - BOND = 25.4231 ANGLE = 26.3041 DIHED = 31.6226 - 1-4 NB = 13.9811 1-4 EEL = -665.8484 VDWAALS = 2886.6371 - EELEC = -21347.4298 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60015.6653 - Density = 0.9885 - DV/DL = -56.9225 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 292.98 PRESS = 0.0 - Etot = -15697.0982 EKtot = 3476.3286 EPtot = -19173.4268 - BOND = 18.5487 ANGLE = 18.9601 DIHED = 25.9665 - 1-4 NB = 16.0587 1-4 EEL = -661.9091 VDWAALS = 2872.6452 - EELEC = -21463.6969 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59354.3314 - Density = 0.9995 - DV/DL = -58.7037 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 292.98 PRESS = 0.0 - Etot = -15697.0982 EKtot = 3476.3286 EPtot = -19173.4268 - BOND = 18.5487 ANGLE = 18.9601 DIHED = 25.9665 - 1-4 NB = 16.0587 1-4 EEL = -661.9091 VDWAALS = 2872.6452 - EELEC = -21463.6969 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59354.3314 - Density = 0.9995 - DV/DL = -58.7037 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 298.32 PRESS = 0.0 - Etot = -15522.7512 EKtot = 3539.6851 EPtot = -19062.4363 - BOND = 22.6818 ANGLE = 15.7464 DIHED = 19.7461 - 1-4 NB = 15.8293 1-4 EEL = -669.5109 VDWAALS = 2799.8677 - EELEC = -21266.7968 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60053.6854 - Density = 0.9878 - DV/DL = -55.5320 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 298.32 PRESS = 0.0 - Etot = -15522.7512 EKtot = 3539.6851 EPtot = -19062.4363 - BOND = 22.6818 ANGLE = 15.7464 DIHED = 19.7461 - 1-4 NB = 15.8293 1-4 EEL = -669.5109 VDWAALS = 2799.8677 - EELEC = -21266.7968 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60053.6854 - Density = 0.9878 - DV/DL = -55.5320 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 298.51 PRESS = 0.0 - Etot = -15451.7324 EKtot = 3541.9934 EPtot = -18993.7259 - BOND = 22.1853 ANGLE = 21.9171 DIHED = 24.4652 - 1-4 NB = 16.5798 1-4 EEL = -666.1595 VDWAALS = 2678.2722 - EELEC = -21090.9859 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59635.5510 - Density = 0.9948 - DV/DL = -55.4603 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 298.51 PRESS = 0.0 - Etot = -15451.7324 EKtot = 3541.9934 EPtot = -18993.7259 - BOND = 22.1853 ANGLE = 21.9171 DIHED = 24.4652 - 1-4 NB = 16.5798 1-4 EEL = -666.1595 VDWAALS = 2678.2722 - EELEC = -21090.9859 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59635.5510 - Density = 0.9948 - DV/DL = -55.4603 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 299.61 PRESS = 0.0 - Etot = -15489.5800 EKtot = 3555.0090 EPtot = -19044.5891 - BOND = 19.2255 ANGLE = 31.1044 DIHED = 28.0840 - 1-4 NB = 14.7121 1-4 EEL = -664.9106 VDWAALS = 2716.7667 - EELEC = -21189.5711 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59748.9085 - Density = 0.9929 - DV/DL = -62.3283 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 299.61 PRESS = 0.0 - Etot = -15489.5800 EKtot = 3555.0090 EPtot = -19044.5891 - BOND = 19.2255 ANGLE = 31.1044 DIHED = 28.0840 - 1-4 NB = 14.7121 1-4 EEL = -664.9106 VDWAALS = 2716.7667 - EELEC = -21189.5711 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59748.9085 - Density = 0.9929 - DV/DL = -62.3283 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 302.98 PRESS = 0.0 - Etot = -15380.1198 EKtot = 3595.0571 EPtot = -18975.1769 - BOND = 25.1644 ANGLE = 22.6652 DIHED = 24.9590 - 1-4 NB = 18.0234 1-4 EEL = -664.7018 VDWAALS = 2830.1076 - EELEC = -21231.3948 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60115.5921 - Density = 0.9868 - DV/DL = -55.0821 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 302.98 PRESS = 0.0 - Etot = -15380.1196 EKtot = 3595.0574 EPtot = -18975.1769 - BOND = 25.1644 ANGLE = 22.6652 DIHED = 24.9590 - 1-4 NB = 18.0234 1-4 EEL = -664.7018 VDWAALS = 2830.1076 - EELEC = -21231.3948 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60115.5921 - Density = 0.9868 - DV/DL = -55.0821 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 292.34 PRESS = 0.0 - Etot = -15523.0548 EKtot = 3468.7803 EPtot = -18991.8351 - BOND = 23.6024 ANGLE = 27.8740 DIHED = 26.3852 - 1-4 NB = 16.6344 1-4 EEL = -665.6311 VDWAALS = 2713.2327 - EELEC = -21133.9326 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60206.9973 - Density = 0.9853 - DV/DL = -61.0231 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 292.34 PRESS = 0.0 - Etot = -15523.0548 EKtot = 3468.7803 EPtot = -18991.8351 - BOND = 23.6024 ANGLE = 27.8740 DIHED = 26.3852 - 1-4 NB = 16.6344 1-4 EEL = -665.6311 VDWAALS = 2713.2327 - EELEC = -21133.9326 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60206.9973 - Density = 0.9853 - DV/DL = -61.0231 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 297.89 PRESS = 0.0 - Etot = -15516.7744 EKtot = 3534.6235 EPtot = -19051.3980 - BOND = 16.1248 ANGLE = 28.6301 DIHED = 20.2810 - 1-4 NB = 16.3225 1-4 EEL = -666.4329 VDWAALS = 2793.4759 - EELEC = -21259.7993 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.5957 - Density = 0.9898 - DV/DL = -65.2053 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 297.89 PRESS = 0.0 - Etot = -15516.7744 EKtot = 3534.6235 EPtot = -19051.3980 - BOND = 16.1248 ANGLE = 28.6301 DIHED = 20.2810 - 1-4 NB = 16.3225 1-4 EEL = -666.4329 VDWAALS = 2793.4759 - EELEC = -21259.7993 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.5957 - Density = 0.9898 - DV/DL = -65.2053 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 293.33 PRESS = 0.0 - Etot = -15589.3620 EKtot = 3480.4844 EPtot = -19069.8464 - BOND = 26.7767 ANGLE = 29.6212 DIHED = 24.1909 - 1-4 NB = 13.9611 1-4 EEL = -670.7535 VDWAALS = 2820.9539 - EELEC = -21314.5968 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59854.0493 - Density = 0.9911 - DV/DL = -60.3496 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 293.33 PRESS = 0.0 - Etot = -15589.3620 EKtot = 3480.4844 EPtot = -19069.8464 - BOND = 26.7767 ANGLE = 29.6212 DIHED = 24.1909 - 1-4 NB = 13.9611 1-4 EEL = -670.7535 VDWAALS = 2820.9539 - EELEC = -21314.5968 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59854.0493 - Density = 0.9911 - DV/DL = -60.3496 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 299.35 PRESS = 0.0 - Etot = -15598.0927 EKtot = 3552.0020 EPtot = -19150.0946 - BOND = 24.6179 ANGLE = 20.2393 DIHED = 28.3124 - 1-4 NB = 14.6555 1-4 EEL = -665.9262 VDWAALS = 2770.3843 - EELEC = -21342.3779 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.2057 - Density = 0.9898 - DV/DL = -62.7174 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 299.35 PRESS = 0.0 - Etot = -15598.0927 EKtot = 3552.0020 EPtot = -19150.0946 - BOND = 24.6179 ANGLE = 20.2393 DIHED = 28.3124 - 1-4 NB = 14.6555 1-4 EEL = -665.9262 VDWAALS = 2770.3843 - EELEC = -21342.3779 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.2057 - Density = 0.9898 - DV/DL = -62.7174 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 302.08 PRESS = 0.0 - Etot = -15486.8329 EKtot = 3584.3032 EPtot = -19071.1361 - BOND = 18.7283 ANGLE = 23.2631 DIHED = 28.4484 - 1-4 NB = 12.9524 1-4 EEL = -660.3842 VDWAALS = 2735.9488 - EELEC = -21230.0928 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60095.1442 - Density = 0.9872 - DV/DL = -60.6693 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 302.08 PRESS = 0.0 - Etot = -15486.8329 EKtot = 3584.3032 EPtot = -19071.1361 - BOND = 18.7283 ANGLE = 23.2631 DIHED = 28.4484 - 1-4 NB = 12.9524 1-4 EEL = -660.3842 VDWAALS = 2735.9488 - EELEC = -21230.0928 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60095.1442 - Density = 0.9872 - DV/DL = -60.6693 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 294.67 PRESS = 0.0 - Etot = -15482.6367 EKtot = 3496.3557 EPtot = -18978.9924 - BOND = 17.8286 ANGLE = 30.4000 DIHED = 26.0423 - 1-4 NB = 18.7269 1-4 EEL = -665.5017 VDWAALS = 2858.2786 - EELEC = -21264.7671 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59898.7607 - Density = 0.9904 - DV/DL = -56.2064 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 294.67 PRESS = 0.0 - Etot = -15482.6367 EKtot = 3496.3557 EPtot = -18978.9924 - BOND = 17.8286 ANGLE = 30.4000 DIHED = 26.0423 - 1-4 NB = 18.7269 1-4 EEL = -665.5017 VDWAALS = 2858.2786 - EELEC = -21264.7671 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59898.7607 - Density = 0.9904 - DV/DL = -56.2064 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 294.92 PRESS = 0.0 - Etot = -15520.7128 EKtot = 3499.4358 EPtot = -19020.1486 - BOND = 17.1892 ANGLE = 23.9357 DIHED = 21.5523 - 1-4 NB = 16.4089 1-4 EEL = -666.2831 VDWAALS = 2777.0096 - EELEC = -21209.9611 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59858.5528 - Density = 0.9911 - DV/DL = -59.2005 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 294.92 PRESS = 0.0 - Etot = -15520.7128 EKtot = 3499.4358 EPtot = -19020.1486 - BOND = 17.1892 ANGLE = 23.9357 DIHED = 21.5523 - 1-4 NB = 16.4089 1-4 EEL = -666.2831 VDWAALS = 2777.0096 - EELEC = -21209.9611 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59858.5528 - Density = 0.9911 - DV/DL = -59.2005 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 297.54 PRESS = 0.0 - Etot = -15507.8604 EKtot = 3530.4570 EPtot = -19038.3174 - BOND = 27.0761 ANGLE = 22.9858 DIHED = 23.5115 - 1-4 NB = 16.7546 1-4 EEL = -663.6812 VDWAALS = 2826.7705 - EELEC = -21291.7346 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59539.7228 - Density = 0.9964 - DV/DL = -56.7482 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 297.54 PRESS = 0.0 - Etot = -15507.8604 EKtot = 3530.4570 EPtot = -19038.3174 - BOND = 27.0761 ANGLE = 22.9858 DIHED = 23.5115 - 1-4 NB = 16.7546 1-4 EEL = -663.6812 VDWAALS = 2826.7705 - EELEC = -21291.7346 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59539.7228 - Density = 0.9964 - DV/DL = -56.7482 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 290.34 PRESS = 0.0 - Etot = -15699.7708 EKtot = 3445.0154 EPtot = -19144.7862 - BOND = 21.7240 ANGLE = 24.6707 DIHED = 24.2253 - 1-4 NB = 13.8353 1-4 EEL = -662.2207 VDWAALS = 2751.2677 - EELEC = -21318.2884 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59657.5566 - Density = 0.9944 - DV/DL = -58.2532 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 290.34 PRESS = 0.0 - Etot = -15699.7708 EKtot = 3445.0154 EPtot = -19144.7862 - BOND = 21.7240 ANGLE = 24.6707 DIHED = 24.2253 - 1-4 NB = 13.8353 1-4 EEL = -662.2207 VDWAALS = 2751.2677 - EELEC = -21318.2884 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59657.5566 - Density = 0.9944 - DV/DL = -58.2532 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 298.82 PRESS = 0.0 - Etot = -15494.4160 EKtot = 3545.7012 EPtot = -19040.1172 - BOND = 14.8399 ANGLE = 25.2654 DIHED = 16.3145 - 1-4 NB = 18.4808 1-4 EEL = -672.1181 VDWAALS = 2713.9383 - EELEC = -21156.8380 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.7704 - Density = 0.9898 - DV/DL = -65.7839 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 298.82 PRESS = 0.0 - Etot = -15494.4160 EKtot = 3545.7012 EPtot = -19040.1172 - BOND = 14.8399 ANGLE = 25.2654 DIHED = 16.3145 - 1-4 NB = 18.4808 1-4 EEL = -672.1181 VDWAALS = 2713.9383 - EELEC = -21156.8380 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.7704 - Density = 0.9898 - DV/DL = -65.7839 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 293.58 PRESS = 0.0 - Etot = -15512.0027 EKtot = 3483.4243 EPtot = -18995.4270 - BOND = 23.0389 ANGLE = 21.6861 DIHED = 19.4873 - 1-4 NB = 14.4942 1-4 EEL = -666.7628 VDWAALS = 2754.8490 - EELEC = -21162.2197 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59650.6242 - Density = 0.9945 - DV/DL = -55.6812 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 293.58 PRESS = 0.0 - Etot = -15512.0027 EKtot = 3483.4243 EPtot = -18995.4270 - BOND = 23.0389 ANGLE = 21.6861 DIHED = 19.4873 - 1-4 NB = 14.4942 1-4 EEL = -666.7628 VDWAALS = 2754.8490 - EELEC = -21162.2197 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59650.6242 - Density = 0.9945 - DV/DL = -55.6812 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 303.78 PRESS = 0.0 - Etot = -15442.9591 EKtot = 3604.4929 EPtot = -19047.4520 - BOND = 20.9803 ANGLE = 22.9752 DIHED = 21.3254 - 1-4 NB = 17.6930 1-4 EEL = -670.9021 VDWAALS = 2726.3422 - EELEC = -21185.8659 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59485.0224 - Density = 0.9973 - DV/DL = -55.7153 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 303.78 PRESS = 0.0 - Etot = -15442.9591 EKtot = 3604.4929 EPtot = -19047.4520 - BOND = 20.9803 ANGLE = 22.9752 DIHED = 21.3254 - 1-4 NB = 17.6930 1-4 EEL = -670.9021 VDWAALS = 2726.3422 - EELEC = -21185.8659 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59485.0224 - Density = 0.9973 - DV/DL = -55.7153 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 300.43 PRESS = 0.0 - Etot = -15495.3078 EKtot = 3564.7146 EPtot = -19060.0224 - BOND = 25.2719 ANGLE = 24.7104 DIHED = 16.5399 - 1-4 NB = 18.6769 1-4 EEL = -668.0972 VDWAALS = 2773.1874 - EELEC = -21250.3117 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59668.8850 - Density = 0.9942 - DV/DL = -56.9402 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 300.43 PRESS = 0.0 - Etot = -15495.3078 EKtot = 3564.7146 EPtot = -19060.0224 - BOND = 25.2719 ANGLE = 24.7104 DIHED = 16.5399 - 1-4 NB = 18.6769 1-4 EEL = -668.0972 VDWAALS = 2773.1874 - EELEC = -21250.3117 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59668.8850 - Density = 0.9942 - DV/DL = -56.9402 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 301.07 PRESS = 0.0 - Etot = -15615.4778 EKtot = 3572.4041 EPtot = -19187.8819 - BOND = 18.9522 ANGLE = 20.0341 DIHED = 20.2043 - 1-4 NB = 16.6115 1-4 EEL = -670.8613 VDWAALS = 2878.8687 - EELEC = -21471.6912 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59798.2594 - Density = 0.9921 - DV/DL = -59.5976 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 301.07 PRESS = 0.0 - Etot = -15615.4778 EKtot = 3572.4041 EPtot = -19187.8819 - BOND = 18.9522 ANGLE = 20.0341 DIHED = 20.2043 - 1-4 NB = 16.6115 1-4 EEL = -670.8613 VDWAALS = 2878.8687 - EELEC = -21471.6912 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59798.2594 - Density = 0.9921 - DV/DL = -59.5976 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 300.67 PRESS = 0.0 - Etot = -15507.7009 EKtot = 3567.5938 EPtot = -19075.2946 - BOND = 18.4461 ANGLE = 23.2157 DIHED = 18.4809 - 1-4 NB = 15.8794 1-4 EEL = -665.3072 VDWAALS = 2722.5296 - EELEC = -21208.5392 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59473.5034 - Density = 0.9975 - DV/DL = -59.6137 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 300.67 PRESS = 0.0 - Etot = -15507.7009 EKtot = 3567.5938 EPtot = -19075.2946 - BOND = 18.4461 ANGLE = 23.2157 DIHED = 18.4809 - 1-4 NB = 15.8794 1-4 EEL = -665.3072 VDWAALS = 2722.5296 - EELEC = -21208.5392 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59473.5034 - Density = 0.9975 - DV/DL = -59.6137 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 302.60 PRESS = 0.0 - Etot = -15440.1540 EKtot = 3590.4736 EPtot = -19030.6276 - BOND = 20.8294 ANGLE = 20.5300 DIHED = 19.3972 - 1-4 NB = 13.9359 1-4 EEL = -665.1935 VDWAALS = 2774.6073 - EELEC = -21214.7338 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59362.8289 - Density = 0.9993 - DV/DL = -61.0577 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 302.60 PRESS = 0.0 - Etot = -15440.1540 EKtot = 3590.4736 EPtot = -19030.6276 - BOND = 20.8294 ANGLE = 20.5300 DIHED = 19.3972 - 1-4 NB = 13.9359 1-4 EEL = -665.1935 VDWAALS = 2774.6073 - EELEC = -21214.7338 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59362.8289 - Density = 0.9993 - DV/DL = -61.0577 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 295.49 PRESS = 0.0 - Etot = -15608.9245 EKtot = 3506.1108 EPtot = -19115.0353 - BOND = 18.2923 ANGLE = 20.2272 DIHED = 18.9401 - 1-4 NB = 15.5038 1-4 EEL = -663.3196 VDWAALS = 2816.7247 - EELEC = -21341.4039 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59553.0389 - Density = 0.9961 - DV/DL = -64.6299 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 295.49 PRESS = 0.0 - Etot = -15608.9245 EKtot = 3506.1108 EPtot = -19115.0353 - BOND = 18.2923 ANGLE = 20.2272 DIHED = 18.9401 - 1-4 NB = 15.5038 1-4 EEL = -663.3196 VDWAALS = 2816.7247 - EELEC = -21341.4039 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59553.0389 - Density = 0.9961 - DV/DL = -64.6299 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 293.20 PRESS = 0.0 - Etot = -15714.6483 EKtot = 3478.9761 EPtot = -19193.6244 - BOND = 30.6438 ANGLE = 24.1087 DIHED = 22.6328 - 1-4 NB = 16.6643 1-4 EEL = -663.6800 VDWAALS = 2712.5630 - EELEC = -21336.5570 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59377.4762 - Density = 0.9991 - DV/DL = -59.7499 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 293.20 PRESS = 0.0 - Etot = -15714.6481 EKtot = 3478.9763 EPtot = -19193.6244 - BOND = 30.6438 ANGLE = 24.1087 DIHED = 22.6328 - 1-4 NB = 16.6643 1-4 EEL = -663.6800 VDWAALS = 2712.5630 - EELEC = -21336.5570 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59377.4762 - Density = 0.9991 - DV/DL = -59.7499 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 298.87 PRESS = 0.0 - Etot = -15507.0078 EKtot = 3546.2188 EPtot = -19053.2266 - BOND = 18.9038 ANGLE = 27.8405 DIHED = 25.9433 - 1-4 NB = 15.0713 1-4 EEL = -657.9398 VDWAALS = 2824.0677 - EELEC = -21307.1133 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60272.3457 - Density = 0.9843 - DV/DL = -62.7493 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 298.87 PRESS = 0.0 - Etot = -15507.0078 EKtot = 3546.2188 EPtot = -19053.2266 - BOND = 18.9038 ANGLE = 27.8405 DIHED = 25.9433 - 1-4 NB = 15.0713 1-4 EEL = -657.9398 VDWAALS = 2824.0677 - EELEC = -21307.1133 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60272.3457 - Density = 0.9843 - DV/DL = -62.7493 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 297.48 PRESS = 0.0 - Etot = -15443.8747 EKtot = 3529.7419 EPtot = -18973.6166 - BOND = 24.5800 ANGLE = 26.2621 DIHED = 26.8736 - 1-4 NB = 15.3499 1-4 EEL = -667.2555 VDWAALS = 2722.8566 - EELEC = -21122.2833 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60045.7080 - Density = 0.9880 - DV/DL = -56.0842 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 297.48 PRESS = 0.0 - Etot = -15443.8747 EKtot = 3529.7419 EPtot = -18973.6166 - BOND = 24.5800 ANGLE = 26.2621 DIHED = 26.8736 - 1-4 NB = 15.3499 1-4 EEL = -667.2555 VDWAALS = 2722.8566 - EELEC = -21122.2833 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60045.7080 - Density = 0.9880 - DV/DL = -56.0842 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 296.78 PRESS = 0.0 - Etot = -15555.8754 EKtot = 3521.4939 EPtot = -19077.3693 - BOND = 19.0688 ANGLE = 21.3688 DIHED = 17.7837 - 1-4 NB = 16.2710 1-4 EEL = -665.8881 VDWAALS = 2776.4396 - EELEC = -21262.4130 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59482.1988 - Density = 0.9973 - DV/DL = -55.9151 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 296.78 PRESS = 0.0 - Etot = -15555.8754 EKtot = 3521.4939 EPtot = -19077.3693 - BOND = 19.0688 ANGLE = 21.3688 DIHED = 17.7837 - 1-4 NB = 16.2710 1-4 EEL = -665.8881 VDWAALS = 2776.4396 - EELEC = -21262.4130 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59482.1988 - Density = 0.9973 - DV/DL = -55.9151 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 299.99 PRESS = 0.0 - Etot = -15490.2231 EKtot = 3559.4893 EPtot = -19049.7124 - BOND = 23.0726 ANGLE = 22.0332 DIHED = 25.4968 - 1-4 NB = 13.8402 1-4 EEL = -663.6114 VDWAALS = 2675.2515 - EELEC = -21145.7953 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59446.1093 - Density = 0.9979 - DV/DL = -56.3463 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 299.99 PRESS = 0.0 - Etot = -15490.2231 EKtot = 3559.4893 EPtot = -19049.7124 - BOND = 23.0726 ANGLE = 22.0332 DIHED = 25.4968 - 1-4 NB = 13.8402 1-4 EEL = -663.6114 VDWAALS = 2675.2515 - EELEC = -21145.7953 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59446.1093 - Density = 0.9979 - DV/DL = -56.3463 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 301.00 PRESS = 0.0 - Etot = -15456.6590 EKtot = 3571.5024 EPtot = -19028.1615 - BOND = 19.3720 ANGLE = 25.6991 DIHED = 24.2351 - 1-4 NB = 16.3900 1-4 EEL = -665.3479 VDWAALS = 2743.1852 - EELEC = -21191.6950 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59547.9490 - Density = 0.9962 - DV/DL = -59.9956 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 301.00 PRESS = 0.0 - Etot = -15456.6590 EKtot = 3571.5024 EPtot = -19028.1615 - BOND = 19.3720 ANGLE = 25.6991 DIHED = 24.2351 - 1-4 NB = 16.3900 1-4 EEL = -665.3479 VDWAALS = 2743.1852 - EELEC = -21191.6950 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59547.9490 - Density = 0.9962 - DV/DL = -59.9956 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 301.47 PRESS = 0.0 - Etot = -15512.4595 EKtot = 3577.1060 EPtot = -19089.5655 - BOND = 30.2475 ANGLE = 25.0354 DIHED = 17.1575 - 1-4 NB = 18.2465 1-4 EEL = -675.2654 VDWAALS = 2854.0496 - EELEC = -21359.0366 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59720.2222 - Density = 0.9934 - DV/DL = -54.8497 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 301.47 PRESS = 0.0 - Etot = -15512.4595 EKtot = 3577.1060 EPtot = -19089.5655 - BOND = 30.2475 ANGLE = 25.0354 DIHED = 17.1575 - 1-4 NB = 18.2465 1-4 EEL = -675.2654 VDWAALS = 2854.0496 - EELEC = -21359.0366 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59720.2222 - Density = 0.9934 - DV/DL = -54.8497 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 303.36 PRESS = 0.0 - Etot = -15480.9393 EKtot = 3599.5752 EPtot = -19080.5144 - BOND = 24.8138 ANGLE = 23.8387 DIHED = 19.8982 - 1-4 NB = 12.7541 1-4 EEL = -653.2568 VDWAALS = 2963.2517 - EELEC = -21471.8141 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59601.9600 - Density = 0.9953 - DV/DL = -64.7000 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 303.36 PRESS = 0.0 - Etot = -15480.9393 EKtot = 3599.5752 EPtot = -19080.5144 - BOND = 24.8138 ANGLE = 23.8387 DIHED = 19.8982 - 1-4 NB = 12.7541 1-4 EEL = -653.2568 VDWAALS = 2963.2517 - EELEC = -21471.8141 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59601.9600 - Density = 0.9953 - DV/DL = -64.7000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 299.20 PRESS = 0.0 - Etot = -15526.8548 EKtot = 3550.1411 EPtot = -19076.9960 - BOND = 20.2235 ANGLE = 23.3454 DIHED = 24.6226 - 1-4 NB = 14.5675 1-4 EEL = -669.9740 VDWAALS = 2848.0580 - EELEC = -21337.8390 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60079.8047 - Density = 0.9874 - DV/DL = -65.9451 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 299.20 PRESS = 0.0 - Etot = -15526.8548 EKtot = 3550.1411 EPtot = -19076.9960 - BOND = 20.2235 ANGLE = 23.3454 DIHED = 24.6226 - 1-4 NB = 14.5675 1-4 EEL = -669.9740 VDWAALS = 2848.0580 - EELEC = -21337.8390 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60079.8047 - Density = 0.9874 - DV/DL = -65.9451 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 302.46 PRESS = 0.0 - Etot = -15415.6769 EKtot = 3588.8333 EPtot = -19004.5101 - BOND = 19.2973 ANGLE = 27.8047 DIHED = 23.4936 - 1-4 NB = 15.4151 1-4 EEL = -671.6625 VDWAALS = 2784.2284 - EELEC = -21203.0867 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60030.2567 - Density = 0.9882 - DV/DL = -57.1974 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 302.46 PRESS = 0.0 - Etot = -15415.6769 EKtot = 3588.8333 EPtot = -19004.5101 - BOND = 19.2973 ANGLE = 27.8047 DIHED = 23.4936 - 1-4 NB = 15.4151 1-4 EEL = -671.6625 VDWAALS = 2784.2284 - EELEC = -21203.0867 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60030.2567 - Density = 0.9882 - DV/DL = -57.1974 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 295.92 PRESS = 0.0 - Etot = -15501.1038 EKtot = 3511.2119 EPtot = -19012.3157 - BOND = 26.4869 ANGLE = 28.6771 DIHED = 24.8314 - 1-4 NB = 18.7896 1-4 EEL = -675.7750 VDWAALS = 2729.6762 - EELEC = -21165.0019 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59887.6970 - Density = 0.9906 - DV/DL = -58.3942 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 295.92 PRESS = 0.0 - Etot = -15501.1038 EKtot = 3511.2119 EPtot = -19012.3157 - BOND = 26.4869 ANGLE = 28.6771 DIHED = 24.8314 - 1-4 NB = 18.7896 1-4 EEL = -675.7750 VDWAALS = 2729.6762 - EELEC = -21165.0019 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59887.6970 - Density = 0.9906 - DV/DL = -58.3942 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 295.92 PRESS = 0.0 - Etot = -15542.2189 EKtot = 3511.2603 EPtot = -19053.4792 - BOND = 29.8243 ANGLE = 17.9774 DIHED = 25.9579 - 1-4 NB = 15.3976 1-4 EEL = -663.2800 VDWAALS = 2787.0107 - EELEC = -21266.3671 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60437.3784 - Density = 0.9816 - DV/DL = -60.9691 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 295.92 PRESS = 0.0 - Etot = -15542.2189 EKtot = 3511.2603 EPtot = -19053.4792 - BOND = 29.8243 ANGLE = 17.9774 DIHED = 25.9579 - 1-4 NB = 15.3976 1-4 EEL = -663.2800 VDWAALS = 2787.0107 - EELEC = -21266.3671 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60437.3784 - Density = 0.9816 - DV/DL = -60.9691 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 305.08 PRESS = 0.0 - Etot = -15393.3014 EKtot = 3619.9819 EPtot = -19013.2833 - BOND = 25.6011 ANGLE = 25.0325 DIHED = 23.1662 - 1-4 NB = 18.9231 1-4 EEL = -665.9908 VDWAALS = 2718.6063 - EELEC = -21158.6216 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59597.2510 - Density = 0.9954 - DV/DL = -62.2062 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 305.08 PRESS = 0.0 - Etot = -15393.3014 EKtot = 3619.9819 EPtot = -19013.2833 - BOND = 25.6011 ANGLE = 25.0325 DIHED = 23.1662 - 1-4 NB = 18.9231 1-4 EEL = -665.9908 VDWAALS = 2718.6063 - EELEC = -21158.6216 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59597.2510 - Density = 0.9954 - DV/DL = -62.2062 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 294.77 PRESS = 0.0 - Etot = -15575.6967 EKtot = 3497.6138 EPtot = -19073.3105 - BOND = 19.9653 ANGLE = 29.9598 DIHED = 19.0578 - 1-4 NB = 15.1107 1-4 EEL = -666.0958 VDWAALS = 2769.2141 - EELEC = -21260.5224 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59753.6627 - Density = 0.9928 - DV/DL = -58.1288 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 294.77 PRESS = 0.0 - Etot = -15575.6967 EKtot = 3497.6138 EPtot = -19073.3105 - BOND = 19.9653 ANGLE = 29.9598 DIHED = 19.0578 - 1-4 NB = 15.1107 1-4 EEL = -666.0958 VDWAALS = 2769.2141 - EELEC = -21260.5224 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59753.6627 - Density = 0.9928 - DV/DL = -58.1288 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 304.92 PRESS = 0.0 - Etot = -15474.6976 EKtot = 3618.0811 EPtot = -19092.7787 - BOND = 17.8031 ANGLE = 31.0032 DIHED = 28.7130 - 1-4 NB = 16.5939 1-4 EEL = -675.2374 VDWAALS = 2767.2156 - EELEC = -21278.8702 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59181.5771 - Density = 1.0024 - DV/DL = -64.5130 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 304.92 PRESS = 0.0 - Etot = -15474.6976 EKtot = 3618.0811 EPtot = -19092.7787 - BOND = 17.8031 ANGLE = 31.0032 DIHED = 28.7130 - 1-4 NB = 16.5939 1-4 EEL = -675.2374 VDWAALS = 2767.2156 - EELEC = -21278.8702 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59181.5771 - Density = 1.0024 - DV/DL = -64.5130 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 292.90 PRESS = 0.0 - Etot = -15563.6136 EKtot = 3475.4609 EPtot = -19039.0746 - BOND = 19.9035 ANGLE = 23.3953 DIHED = 24.3465 - 1-4 NB = 15.7848 1-4 EEL = -670.7615 VDWAALS = 2758.7532 - EELEC = -21210.4964 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59567.7044 - Density = 0.9959 - DV/DL = -58.3988 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 292.90 PRESS = 0.0 - Etot = -15563.6136 EKtot = 3475.4609 EPtot = -19039.0746 - BOND = 19.9035 ANGLE = 23.3953 DIHED = 24.3465 - 1-4 NB = 15.7848 1-4 EEL = -670.7615 VDWAALS = 2758.7532 - EELEC = -21210.4964 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59567.7044 - Density = 0.9959 - DV/DL = -58.3988 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 296.06 PRESS = 0.0 - Etot = -15626.7924 EKtot = 3512.9619 EPtot = -19139.7543 - BOND = 20.8267 ANGLE = 31.2441 DIHED = 30.6626 - 1-4 NB = 16.8617 1-4 EEL = -675.2009 VDWAALS = 2833.4994 - EELEC = -21397.6479 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59860.0184 - Density = 0.9910 - DV/DL = -56.2607 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 296.06 PRESS = 0.0 - Etot = -15626.7924 EKtot = 3512.9619 EPtot = -19139.7543 - BOND = 20.8267 ANGLE = 31.2441 DIHED = 30.6626 - 1-4 NB = 16.8617 1-4 EEL = -675.2009 VDWAALS = 2833.4994 - EELEC = -21397.6479 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59860.0184 - Density = 0.9910 - DV/DL = -56.2607 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 296.21 PRESS = 0.0 - Etot = -15623.3425 EKtot = 3514.7300 EPtot = -19138.0724 - BOND = 12.6637 ANGLE = 19.6970 DIHED = 31.4557 - 1-4 NB = 16.5759 1-4 EEL = -671.0461 VDWAALS = 2760.1402 - EELEC = -21307.5587 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60099.8842 - Density = 0.9871 - DV/DL = -65.9520 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 296.21 PRESS = 0.0 - Etot = -15623.3425 EKtot = 3514.7300 EPtot = -19138.0724 - BOND = 12.6637 ANGLE = 19.6970 DIHED = 31.4557 - 1-4 NB = 16.5759 1-4 EEL = -671.0461 VDWAALS = 2760.1402 - EELEC = -21307.5587 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60099.8842 - Density = 0.9871 - DV/DL = -65.9520 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 293.16 PRESS = 0.0 - Etot = -15756.9819 EKtot = 3478.4604 EPtot = -19235.4424 - BOND = 21.8181 ANGLE = 16.4285 DIHED = 30.6911 - 1-4 NB = 14.0354 1-4 EEL = -661.7787 VDWAALS = 2959.7240 - EELEC = -21616.3608 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59765.4536 - Density = 0.9926 - DV/DL = -65.5143 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 293.16 PRESS = 0.0 - Etot = -15756.9822 EKtot = 3478.4602 EPtot = -19235.4424 - BOND = 21.8181 ANGLE = 16.4285 DIHED = 30.6911 - 1-4 NB = 14.0354 1-4 EEL = -661.7787 VDWAALS = 2959.7240 - EELEC = -21616.3608 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59765.4536 - Density = 0.9926 - DV/DL = -65.5143 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 297.48 PRESS = 0.0 - Etot = -15526.6522 EKtot = 3529.7974 EPtot = -19056.4496 - BOND = 27.0378 ANGLE = 20.3499 DIHED = 23.3024 - 1-4 NB = 14.9406 1-4 EEL = -665.6615 VDWAALS = 2813.8585 - EELEC = -21290.2773 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60232.0404 - Density = 0.9849 - DV/DL = -58.8190 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 297.48 PRESS = 0.0 - Etot = -15526.6522 EKtot = 3529.7974 EPtot = -19056.4496 - BOND = 27.0378 ANGLE = 20.3499 DIHED = 23.3024 - 1-4 NB = 14.9406 1-4 EEL = -665.6615 VDWAALS = 2813.8585 - EELEC = -21290.2773 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60232.0404 - Density = 0.9849 - DV/DL = -58.8190 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 294.17 PRESS = 0.0 - Etot = -15564.6598 EKtot = 3490.5156 EPtot = -19055.1754 - BOND = 25.2812 ANGLE = 18.7184 DIHED = 29.1568 - 1-4 NB = 14.8914 1-4 EEL = -660.4997 VDWAALS = 2901.3961 - EELEC = -21384.1197 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.3604 - Density = 0.9892 - DV/DL = -59.6191 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 294.17 PRESS = 0.0 - Etot = -15564.6598 EKtot = 3490.5156 EPtot = -19055.1754 - BOND = 25.2812 ANGLE = 18.7184 DIHED = 29.1568 - 1-4 NB = 14.8914 1-4 EEL = -660.4997 VDWAALS = 2901.3961 - EELEC = -21384.1197 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.3604 - Density = 0.9892 - DV/DL = -59.6191 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 296.35 PRESS = 0.0 - Etot = -15560.7230 EKtot = 3516.2930 EPtot = -19077.0160 - BOND = 19.7786 ANGLE = 22.4559 DIHED = 24.3656 - 1-4 NB = 14.9189 1-4 EEL = -668.5289 VDWAALS = 2806.2725 - EELEC = -21296.2785 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60196.3204 - Density = 0.9855 - DV/DL = -61.0832 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 296.35 PRESS = 0.0 - Etot = -15560.7230 EKtot = 3516.2930 EPtot = -19077.0160 - BOND = 19.7786 ANGLE = 22.4559 DIHED = 24.3656 - 1-4 NB = 14.9189 1-4 EEL = -668.5289 VDWAALS = 2806.2725 - EELEC = -21296.2785 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60196.3204 - Density = 0.9855 - DV/DL = -61.0832 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 296.55 PRESS = 0.0 - Etot = -15491.6218 EKtot = 3518.7668 EPtot = -19010.3887 - BOND = 16.7467 ANGLE = 24.3987 DIHED = 25.1288 - 1-4 NB = 17.4025 1-4 EEL = -673.8542 VDWAALS = 2879.2060 - EELEC = -21299.4173 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59823.1461 - Density = 0.9916 - DV/DL = -62.1051 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 296.55 PRESS = 0.0 - Etot = -15491.6218 EKtot = 3518.7668 EPtot = -19010.3887 - BOND = 16.7467 ANGLE = 24.3987 DIHED = 25.1288 - 1-4 NB = 17.4025 1-4 EEL = -673.8542 VDWAALS = 2879.2060 - EELEC = -21299.4173 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59823.1461 - Density = 0.9916 - DV/DL = -62.1051 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 294.83 PRESS = 0.0 - Etot = -15502.7484 EKtot = 3498.3125 EPtot = -19001.0609 - BOND = 23.6071 ANGLE = 17.4329 DIHED = 30.3539 - 1-4 NB = 15.8439 1-4 EEL = -673.1689 VDWAALS = 2774.5955 - EELEC = -21189.7252 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60298.9473 - Density = 0.9838 - DV/DL = -58.5115 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 294.83 PRESS = 0.0 - Etot = -15502.7484 EKtot = 3498.3125 EPtot = -19001.0609 - BOND = 23.6071 ANGLE = 17.4329 DIHED = 30.3539 - 1-4 NB = 15.8439 1-4 EEL = -673.1689 VDWAALS = 2774.5955 - EELEC = -21189.7252 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60298.9473 - Density = 0.9838 - DV/DL = -58.5115 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 299.23 PRESS = 0.0 - Etot = -15454.3328 EKtot = 3550.5669 EPtot = -19004.8996 - BOND = 14.9483 ANGLE = 15.8468 DIHED = 22.0653 - 1-4 NB = 19.2587 1-4 EEL = -668.2322 VDWAALS = 2772.5105 - EELEC = -21181.2969 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60096.8857 - Density = 0.9871 - DV/DL = -65.7398 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 299.23 PRESS = 0.0 - Etot = -15454.3328 EKtot = 3550.5669 EPtot = -19004.8996 - BOND = 14.9483 ANGLE = 15.8468 DIHED = 22.0653 - 1-4 NB = 19.2587 1-4 EEL = -668.2322 VDWAALS = 2772.5105 - EELEC = -21181.2969 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60096.8857 - Density = 0.9871 - DV/DL = -65.7398 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 297.50 PRESS = 0.0 - Etot = -15529.8939 EKtot = 3530.0465 EPtot = -19059.9404 - BOND = 21.5859 ANGLE = 23.9633 DIHED = 23.7518 - 1-4 NB = 15.7786 1-4 EEL = -666.8084 VDWAALS = 2788.5848 - EELEC = -21266.7965 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59856.2402 - Density = 0.9911 - DV/DL = -59.0174 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.72 PRESS = 0.0 - Etot = 76.1851 EKtot = 44.0987 EPtot = 63.1037 - BOND = 4.1527 ANGLE = 3.7685 DIHED = 3.8352 - 1-4 NB = 1.4963 1-4 EEL = 4.6410 VDWAALS = 67.5122 - EELEC = 104.9430 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 305.9351 - Density = 0.0051 - DV/DL = 3.6336 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 297.50 PRESS = 0.0 - Etot = -15529.8939 EKtot = 3530.0465 EPtot = -19059.9404 - BOND = 21.5859 ANGLE = 23.9633 DIHED = 23.7518 - 1-4 NB = 15.7786 1-4 EEL = -666.8084 VDWAALS = 2788.5848 - EELEC = -21266.7965 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59856.2402 - Density = 0.9911 - DV/DL = -59.0174 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.72 PRESS = 0.0 - Etot = 76.1851 EKtot = 44.0987 EPtot = 63.1037 - BOND = 4.1527 ANGLE = 3.7685 DIHED = 3.8352 - 1-4 NB = 1.4963 1-4 EEL = 4.6410 VDWAALS = 67.5122 - EELEC = 104.9430 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 305.9351 - Density = 0.0051 - DV/DL = 3.6336 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.72 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -58.4280 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -58.4280 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 301.49 PRESS = 0.0 - Etot = -15496.4583 EKtot = 3577.3054 EPtot = -19073.7637 - BOND = 23.9505 ANGLE = 28.1399 DIHED = 24.1422 - 1-4 NB = 16.2374 1-4 EEL = -676.4925 VDWAALS = 2748.5620 - EELEC = -21238.3033 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.8303 - Density = 0.9843 - DV/DL = -59.8418 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 301.49 PRESS = 0.0 - Etot = -15496.4583 EKtot = 3577.3054 EPtot = -19073.7637 - BOND = 23.9505 ANGLE = 28.1399 DIHED = 24.1422 - 1-4 NB = 16.2374 1-4 EEL = -676.4925 VDWAALS = 2748.5620 - EELEC = -21238.3033 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.8303 - Density = 0.9843 - DV/DL = -59.8418 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 298.40 PRESS = 0.0 - Etot = -15473.0594 EKtot = 3540.6316 EPtot = -19013.6910 - BOND = 20.5993 ANGLE = 28.0351 DIHED = 21.4577 - 1-4 NB = 13.0090 1-4 EEL = -666.3127 VDWAALS = 2732.9958 - EELEC = -21163.4752 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60398.7969 - Density = 0.9822 - DV/DL = -55.8460 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 298.40 PRESS = 0.0 - Etot = -15473.0594 EKtot = 3540.6316 EPtot = -19013.6910 - BOND = 20.5993 ANGLE = 28.0351 DIHED = 21.4577 - 1-4 NB = 13.0090 1-4 EEL = -666.3127 VDWAALS = 2732.9958 - EELEC = -21163.4752 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60398.7969 - Density = 0.9822 - DV/DL = -55.8460 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 299.32 PRESS = 0.0 - Etot = -15404.0237 EKtot = 3551.5952 EPtot = -18955.6189 - BOND = 18.5272 ANGLE = 15.4345 DIHED = 23.5808 - 1-4 NB = 17.7492 1-4 EEL = -666.3100 VDWAALS = 2796.6331 - EELEC = -21161.2337 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60000.7494 - Density = 0.9887 - DV/DL = -60.8379 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 299.32 PRESS = 0.0 - Etot = -15404.0237 EKtot = 3551.5952 EPtot = -18955.6189 - BOND = 18.5272 ANGLE = 15.4345 DIHED = 23.5808 - 1-4 NB = 17.7492 1-4 EEL = -666.3100 VDWAALS = 2796.6331 - EELEC = -21161.2337 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60000.7494 - Density = 0.9887 - DV/DL = -60.8379 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 294.45 PRESS = 0.0 - Etot = -15612.2126 EKtot = 3493.7871 EPtot = -19105.9997 - BOND = 21.9649 ANGLE = 23.5529 DIHED = 27.1453 - 1-4 NB = 13.3397 1-4 EEL = -663.7549 VDWAALS = 2738.7601 - EELEC = -21267.0077 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60040.3117 - Density = 0.9881 - DV/DL = -62.3699 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 294.45 PRESS = 0.0 - Etot = -15612.2126 EKtot = 3493.7871 EPtot = -19105.9997 - BOND = 21.9649 ANGLE = 23.5529 DIHED = 27.1453 - 1-4 NB = 13.3397 1-4 EEL = -663.7549 VDWAALS = 2738.7601 - EELEC = -21267.0077 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60040.3117 - Density = 0.9881 - DV/DL = -62.3699 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 299.14 PRESS = 0.0 - Etot = -15454.4752 EKtot = 3549.5073 EPtot = -19003.9826 - BOND = 20.5277 ANGLE = 16.1689 DIHED = 22.4547 - 1-4 NB = 14.4752 1-4 EEL = -661.9075 VDWAALS = 2804.7334 - EELEC = -21220.4350 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59296.8397 - Density = 1.0004 - DV/DL = -56.8395 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 299.14 PRESS = 0.0 - Etot = -15454.4752 EKtot = 3549.5073 EPtot = -19003.9826 - BOND = 20.5277 ANGLE = 16.1689 DIHED = 22.4547 - 1-4 NB = 14.4752 1-4 EEL = -661.9075 VDWAALS = 2804.7334 - EELEC = -21220.4350 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59296.8397 - Density = 1.0004 - DV/DL = -56.8395 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 295.72 PRESS = 0.0 - Etot = -15588.1583 EKtot = 3508.9143 EPtot = -19097.0727 - BOND = 23.4274 ANGLE = 23.5863 DIHED = 23.0841 - 1-4 NB = 16.7012 1-4 EEL = -669.6673 VDWAALS = 2852.4761 - EELEC = -21366.6804 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59580.7184 - Density = 0.9957 - DV/DL = -54.7170 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 295.72 PRESS = 0.0 - Etot = -15588.1583 EKtot = 3508.9143 EPtot = -19097.0727 - BOND = 23.4274 ANGLE = 23.5863 DIHED = 23.0841 - 1-4 NB = 16.7012 1-4 EEL = -669.6673 VDWAALS = 2852.4761 - EELEC = -21366.6804 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59580.7184 - Density = 0.9957 - DV/DL = -54.7170 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 294.47 PRESS = 0.0 - Etot = -15621.6458 EKtot = 3493.9934 EPtot = -19115.6392 - BOND = 21.1357 ANGLE = 22.9002 DIHED = 16.7046 - 1-4 NB = 15.3533 1-4 EEL = -662.0665 VDWAALS = 2747.0645 - EELEC = -21276.7309 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60274.0976 - Density = 0.9842 - DV/DL = -52.7136 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 294.47 PRESS = 0.0 - Etot = -15621.6458 EKtot = 3493.9934 EPtot = -19115.6392 - BOND = 21.1357 ANGLE = 22.9002 DIHED = 16.7046 - 1-4 NB = 15.3533 1-4 EEL = -662.0665 VDWAALS = 2747.0645 - EELEC = -21276.7309 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60274.0976 - Density = 0.9842 - DV/DL = -52.7136 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 302.80 PRESS = 0.0 - Etot = -15531.5843 EKtot = 3592.8328 EPtot = -19124.4171 - BOND = 24.1088 ANGLE = 24.1398 DIHED = 22.0606 - 1-4 NB = 15.4335 1-4 EEL = -669.5388 VDWAALS = 2840.2292 - EELEC = -21380.8503 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60344.1340 - Density = 0.9831 - DV/DL = -62.7500 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 302.80 PRESS = 0.0 - Etot = -15531.5843 EKtot = 3592.8328 EPtot = -19124.4171 - BOND = 24.1088 ANGLE = 24.1398 DIHED = 22.0606 - 1-4 NB = 15.4335 1-4 EEL = -669.5388 VDWAALS = 2840.2292 - EELEC = -21380.8503 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60344.1340 - Density = 0.9831 - DV/DL = -62.7500 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 306.89 PRESS = 0.0 - Etot = -15460.3727 EKtot = 3641.3958 EPtot = -19101.7684 - BOND = 26.8648 ANGLE = 16.8312 DIHED = 22.2145 - 1-4 NB = 16.4707 1-4 EEL = -666.4642 VDWAALS = 2948.5105 - EELEC = -21466.1959 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60040.4085 - Density = 0.9881 - DV/DL = -53.5053 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 306.89 PRESS = 0.0 - Etot = -15460.3727 EKtot = 3641.3958 EPtot = -19101.7684 - BOND = 26.8648 ANGLE = 16.8312 DIHED = 22.2145 - 1-4 NB = 16.4707 1-4 EEL = -666.4642 VDWAALS = 2948.5105 - EELEC = -21466.1959 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60040.4085 - Density = 0.9881 - DV/DL = -53.5053 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 293.91 PRESS = 0.0 - Etot = -15545.1696 EKtot = 3487.3877 EPtot = -19032.5573 - BOND = 16.3233 ANGLE = 20.9029 DIHED = 37.4947 - 1-4 NB = 15.4511 1-4 EEL = -668.3542 VDWAALS = 2925.4509 - EELEC = -21379.8261 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60183.5802 - Density = 0.9857 - DV/DL = -59.6630 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 293.91 PRESS = 0.0 - Etot = -15545.1696 EKtot = 3487.3877 EPtot = -19032.5573 - BOND = 16.3233 ANGLE = 20.9029 DIHED = 37.4947 - 1-4 NB = 15.4511 1-4 EEL = -668.3542 VDWAALS = 2925.4509 - EELEC = -21379.8261 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60183.5802 - Density = 0.9857 - DV/DL = -59.6630 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 296.43 PRESS = 0.0 - Etot = -15576.4547 EKtot = 3517.2471 EPtot = -19093.7018 - BOND = 19.0592 ANGLE = 22.5977 DIHED = 24.3533 - 1-4 NB = 12.4535 1-4 EEL = -653.1610 VDWAALS = 2831.8713 - EELEC = -21350.8757 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60183.5802 - Density = 0.9857 - DV/DL = -59.9522 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 296.43 PRESS = 0.0 - Etot = -15576.4547 EKtot = 3517.2471 EPtot = -19093.7018 - BOND = 19.0592 ANGLE = 22.5977 DIHED = 24.3533 - 1-4 NB = 12.4535 1-4 EEL = -653.1610 VDWAALS = 2831.8713 - EELEC = -21350.8757 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60183.5802 - Density = 0.9857 - DV/DL = -59.9522 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 294.98 PRESS = 0.0 - Etot = -15504.8672 EKtot = 3500.0681 EPtot = -19004.9353 - BOND = 17.6971 ANGLE = 23.6318 DIHED = 25.1484 - 1-4 NB = 15.4448 1-4 EEL = -671.1452 VDWAALS = 2791.0865 - EELEC = -21206.7986 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60382.7852 - Density = 0.9825 - DV/DL = -59.5895 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 294.98 PRESS = 0.0 - Etot = -15504.8672 EKtot = 3500.0681 EPtot = -19004.9353 - BOND = 17.6971 ANGLE = 23.6318 DIHED = 25.1484 - 1-4 NB = 15.4448 1-4 EEL = -671.1452 VDWAALS = 2791.0865 - EELEC = -21206.7986 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60382.7852 - Density = 0.9825 - DV/DL = -59.5895 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 306.73 PRESS = 0.0 - Etot = -15375.6702 EKtot = 3639.5103 EPtot = -19015.1804 - BOND = 21.9396 ANGLE = 17.1802 DIHED = 34.6768 - 1-4 NB = 16.3766 1-4 EEL = -668.3879 VDWAALS = 2657.8191 - EELEC = -21094.7847 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60273.7305 - Density = 0.9842 - DV/DL = -63.3861 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 306.73 PRESS = 0.0 - Etot = -15375.6702 EKtot = 3639.5103 EPtot = -19015.1804 - BOND = 21.9396 ANGLE = 17.1802 DIHED = 34.6768 - 1-4 NB = 16.3766 1-4 EEL = -668.3879 VDWAALS = 2657.8191 - EELEC = -21094.7847 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60273.7305 - Density = 0.9842 - DV/DL = -63.3861 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 296.68 PRESS = 0.0 - Etot = -15535.6374 EKtot = 3520.2542 EPtot = -19055.8915 - BOND = 24.4105 ANGLE = 20.7259 DIHED = 24.9376 - 1-4 NB = 14.2791 1-4 EEL = -665.5936 VDWAALS = 2745.1429 - EELEC = -21219.7940 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.5405 - Density = 0.9878 - DV/DL = -58.9855 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 296.68 PRESS = 0.0 - Etot = -15535.6374 EKtot = 3520.2542 EPtot = -19055.8915 - BOND = 24.4105 ANGLE = 20.7259 DIHED = 24.9376 - 1-4 NB = 14.2791 1-4 EEL = -665.5936 VDWAALS = 2745.1429 - EELEC = -21219.7940 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.5405 - Density = 0.9878 - DV/DL = -58.9855 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 298.95 PRESS = 0.0 - Etot = -15462.3407 EKtot = 3547.1462 EPtot = -19009.4869 - BOND = 19.5976 ANGLE = 20.8964 DIHED = 20.0278 - 1-4 NB = 14.4559 1-4 EEL = -660.1776 VDWAALS = 2771.5616 - EELEC = -21195.8485 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59985.7517 - Density = 0.9890 - DV/DL = -63.7101 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 298.95 PRESS = 0.0 - Etot = -15462.3407 EKtot = 3547.1462 EPtot = -19009.4869 - BOND = 19.5976 ANGLE = 20.8964 DIHED = 20.0278 - 1-4 NB = 14.4559 1-4 EEL = -660.1776 VDWAALS = 2771.5616 - EELEC = -21195.8485 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59985.7517 - Density = 0.9890 - DV/DL = -63.7101 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 297.01 PRESS = 0.0 - Etot = -15515.5899 EKtot = 3524.2153 EPtot = -19039.8052 - BOND = 23.2993 ANGLE = 19.5596 DIHED = 23.6054 - 1-4 NB = 15.0286 1-4 EEL = -665.2775 VDWAALS = 2753.1519 - EELEC = -21209.1725 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60216.8633 - Density = 0.9852 - DV/DL = -58.1919 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 297.01 PRESS = 0.0 - Etot = -15515.5899 EKtot = 3524.2153 EPtot = -19039.8052 - BOND = 23.2993 ANGLE = 19.5596 DIHED = 23.6054 - 1-4 NB = 15.0286 1-4 EEL = -665.2775 VDWAALS = 2753.1519 - EELEC = -21209.1725 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60216.8633 - Density = 0.9852 - DV/DL = -58.1919 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 296.03 PRESS = 0.0 - Etot = -15553.1398 EKtot = 3512.5720 EPtot = -19065.7118 - BOND = 14.5027 ANGLE = 24.1438 DIHED = 30.4083 - 1-4 NB = 14.2240 1-4 EEL = -665.2510 VDWAALS = 2882.2116 - EELEC = -21365.9513 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60186.6132 - Density = 0.9857 - DV/DL = -58.4011 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 296.03 PRESS = 0.0 - Etot = -15553.1398 EKtot = 3512.5720 EPtot = -19065.7118 - BOND = 14.5027 ANGLE = 24.1438 DIHED = 30.4083 - 1-4 NB = 14.2240 1-4 EEL = -665.2510 VDWAALS = 2882.2116 - EELEC = -21365.9513 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60186.6132 - Density = 0.9857 - DV/DL = -58.4011 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 294.02 PRESS = 0.0 - Etot = -15577.8759 EKtot = 3488.7185 EPtot = -19066.5944 - BOND = 21.5091 ANGLE = 22.2610 DIHED = 17.5852 - 1-4 NB = 15.8526 1-4 EEL = -666.8546 VDWAALS = 2731.4122 - EELEC = -21208.3599 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60524.6301 - Density = 0.9802 - DV/DL = -60.5571 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 294.02 PRESS = 0.0 - Etot = -15577.8759 EKtot = 3488.7185 EPtot = -19066.5944 - BOND = 21.5091 ANGLE = 22.2610 DIHED = 17.5852 - 1-4 NB = 15.8526 1-4 EEL = -666.8546 VDWAALS = 2731.4122 - EELEC = -21208.3599 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60524.6301 - Density = 0.9802 - DV/DL = -60.5571 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 296.15 PRESS = 0.0 - Etot = -15604.7978 EKtot = 3513.9255 EPtot = -19118.7233 - BOND = 21.1589 ANGLE = 27.3509 DIHED = 26.5377 - 1-4 NB = 14.2190 1-4 EEL = -663.8582 VDWAALS = 2753.4240 - EELEC = -21297.5557 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60275.8059 - Density = 0.9842 - DV/DL = -59.4050 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 296.15 PRESS = 0.0 - Etot = -15604.7978 EKtot = 3513.9255 EPtot = -19118.7233 - BOND = 21.1589 ANGLE = 27.3509 DIHED = 26.5377 - 1-4 NB = 14.2190 1-4 EEL = -663.8582 VDWAALS = 2753.4240 - EELEC = -21297.5557 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60275.8059 - Density = 0.9842 - DV/DL = -59.4050 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 294.21 PRESS = 0.0 - Etot = -15496.3093 EKtot = 3490.8972 EPtot = -18987.2065 - BOND = 20.0734 ANGLE = 28.8618 DIHED = 22.9951 - 1-4 NB = 16.1907 1-4 EEL = -665.9250 VDWAALS = 2923.9800 - EELEC = -21333.3825 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60146.9075 - Density = 0.9863 - DV/DL = -58.8820 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 294.21 PRESS = 0.0 - Etot = -15496.3093 EKtot = 3490.8972 EPtot = -18987.2065 - BOND = 20.0734 ANGLE = 28.8618 DIHED = 22.9951 - 1-4 NB = 16.1907 1-4 EEL = -665.9250 VDWAALS = 2923.9800 - EELEC = -21333.3825 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60146.9075 - Density = 0.9863 - DV/DL = -58.8820 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 298.96 PRESS = 0.0 - Etot = -15559.9213 EKtot = 3547.3240 EPtot = -19107.2453 - BOND = 19.5154 ANGLE = 25.7206 DIHED = 25.8497 - 1-4 NB = 14.0477 1-4 EEL = -666.0586 VDWAALS = 2700.6514 - EELEC = -21226.9714 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60310.6298 - Density = 0.9836 - DV/DL = -60.0374 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 298.96 PRESS = 0.0 - Etot = -15559.9213 EKtot = 3547.3240 EPtot = -19107.2453 - BOND = 19.5154 ANGLE = 25.7206 DIHED = 25.8497 - 1-4 NB = 14.0477 1-4 EEL = -666.0586 VDWAALS = 2700.6514 - EELEC = -21226.9714 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60310.6298 - Density = 0.9836 - DV/DL = -60.0374 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 303.29 PRESS = 0.0 - Etot = -15486.7488 EKtot = 3598.6411 EPtot = -19085.3899 - BOND = 20.5512 ANGLE = 16.9707 DIHED = 20.4508 - 1-4 NB = 16.2211 1-4 EEL = -661.2744 VDWAALS = 2836.5162 - EELEC = -21334.8256 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59373.8377 - Density = 0.9992 - DV/DL = -58.0671 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 303.29 PRESS = 0.0 - Etot = -15486.7488 EKtot = 3598.6411 EPtot = -19085.3899 - BOND = 20.5512 ANGLE = 16.9707 DIHED = 20.4508 - 1-4 NB = 16.2211 1-4 EEL = -661.2744 VDWAALS = 2836.5162 - EELEC = -21334.8256 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59373.8377 - Density = 0.9992 - DV/DL = -58.0671 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 297.10 PRESS = 0.0 - Etot = -15563.5773 EKtot = 3525.2920 EPtot = -19088.8693 - BOND = 14.0011 ANGLE = 20.1221 DIHED = 24.5495 - 1-4 NB = 16.8135 1-4 EEL = -668.8378 VDWAALS = 2788.6655 - EELEC = -21284.1833 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59393.0178 - Density = 0.9988 - DV/DL = -55.8492 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 297.10 PRESS = 0.0 - Etot = -15563.5773 EKtot = 3525.2920 EPtot = -19088.8693 - BOND = 14.0011 ANGLE = 20.1221 DIHED = 24.5495 - 1-4 NB = 16.8135 1-4 EEL = -668.8378 VDWAALS = 2788.6655 - EELEC = -21284.1833 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59393.0178 - Density = 0.9988 - DV/DL = -55.8492 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 298.73 PRESS = 0.0 - Etot = -15482.2912 EKtot = 3544.5317 EPtot = -19026.8230 - BOND = 24.7021 ANGLE = 18.8178 DIHED = 21.1112 - 1-4 NB = 17.4289 1-4 EEL = -674.5201 VDWAALS = 2725.2141 - EELEC = -21159.5770 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60381.9419 - Density = 0.9825 - DV/DL = -59.4894 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 298.73 PRESS = 0.0 - Etot = -15482.2912 EKtot = 3544.5317 EPtot = -19026.8230 - BOND = 24.7021 ANGLE = 18.8178 DIHED = 21.1112 - 1-4 NB = 17.4289 1-4 EEL = -674.5201 VDWAALS = 2725.2141 - EELEC = -21159.5770 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60381.9419 - Density = 0.9825 - DV/DL = -59.4894 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 298.29 PRESS = 0.0 - Etot = -15539.0544 EKtot = 3539.3330 EPtot = -19078.3874 - BOND = 27.4560 ANGLE = 23.2010 DIHED = 20.2337 - 1-4 NB = 15.7917 1-4 EEL = -664.1710 VDWAALS = 2789.0303 - EELEC = -21289.9290 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60400.9041 - Density = 0.9822 - DV/DL = -53.1785 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 298.29 PRESS = 0.0 - Etot = -15539.0544 EKtot = 3539.3330 EPtot = -19078.3874 - BOND = 27.4560 ANGLE = 23.2010 DIHED = 20.2337 - 1-4 NB = 15.7917 1-4 EEL = -664.1710 VDWAALS = 2789.0303 - EELEC = -21289.9290 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60400.9041 - Density = 0.9822 - DV/DL = -53.1785 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 298.86 PRESS = 0.0 - Etot = -15522.5342 EKtot = 3546.0732 EPtot = -19068.6074 - BOND = 26.0963 ANGLE = 24.6012 DIHED = 26.8931 - 1-4 NB = 14.5406 1-4 EEL = -669.0188 VDWAALS = 2833.0172 - EELEC = -21324.7371 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60173.2287 - Density = 0.9859 - DV/DL = -57.3951 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 298.86 PRESS = 0.0 - Etot = -15522.5342 EKtot = 3546.0732 EPtot = -19068.6074 - BOND = 26.0963 ANGLE = 24.6012 DIHED = 26.8931 - 1-4 NB = 14.5406 1-4 EEL = -669.0188 VDWAALS = 2833.0172 - EELEC = -21324.7371 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60173.2287 - Density = 0.9859 - DV/DL = -57.3951 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 302.85 PRESS = 0.0 - Etot = -15499.3141 EKtot = 3593.4897 EPtot = -19092.8039 - BOND = 21.8993 ANGLE = 22.2395 DIHED = 20.7858 - 1-4 NB = 18.1740 1-4 EEL = -672.2836 VDWAALS = 2661.8884 - EELEC = -21165.5073 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59583.3624 - Density = 0.9956 - DV/DL = -57.4012 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 302.85 PRESS = 0.0 - Etot = -15499.3141 EKtot = 3593.4897 EPtot = -19092.8039 - BOND = 21.8993 ANGLE = 22.2395 DIHED = 20.7858 - 1-4 NB = 18.1740 1-4 EEL = -672.2836 VDWAALS = 2661.8884 - EELEC = -21165.5073 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59583.3624 - Density = 0.9956 - DV/DL = -57.4012 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 300.56 PRESS = 0.0 - Etot = -15461.6253 EKtot = 3566.3484 EPtot = -19027.9737 - BOND = 20.8420 ANGLE = 21.2456 DIHED = 18.2098 - 1-4 NB = 13.1696 1-4 EEL = -661.9708 VDWAALS = 2741.0025 - EELEC = -21180.4724 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59930.1425 - Density = 0.9899 - DV/DL = -62.2612 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 300.56 PRESS = 0.0 - Etot = -15461.6253 EKtot = 3566.3484 EPtot = -19027.9737 - BOND = 20.8420 ANGLE = 21.2456 DIHED = 18.2098 - 1-4 NB = 13.1696 1-4 EEL = -661.9708 VDWAALS = 2741.0025 - EELEC = -21180.4724 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59930.1425 - Density = 0.9899 - DV/DL = -62.2612 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 296.77 PRESS = 0.0 - Etot = -15527.8408 EKtot = 3521.3577 EPtot = -19049.1984 - BOND = 26.1594 ANGLE = 25.0521 DIHED = 29.7268 - 1-4 NB = 16.1773 1-4 EEL = -667.4687 VDWAALS = 2811.8746 - EELEC = -21290.7199 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59868.2402 - Density = 0.9909 - DV/DL = -61.9912 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 296.77 PRESS = 0.0 - Etot = -15527.8408 EKtot = 3521.3577 EPtot = -19049.1984 - BOND = 26.1594 ANGLE = 25.0521 DIHED = 29.7268 - 1-4 NB = 16.1773 1-4 EEL = -667.4687 VDWAALS = 2811.8746 - EELEC = -21290.7199 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59868.2402 - Density = 0.9909 - DV/DL = -61.9912 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 291.76 PRESS = 0.0 - Etot = -15591.6115 EKtot = 3461.8550 EPtot = -19053.4665 - BOND = 12.6548 ANGLE = 31.8320 DIHED = 26.2806 - 1-4 NB = 14.2092 1-4 EEL = -660.1305 VDWAALS = 2713.6005 - EELEC = -21191.9131 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59949.6769 - Density = 0.9896 - DV/DL = -62.3779 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 291.76 PRESS = 0.0 - Etot = -15591.6115 EKtot = 3461.8550 EPtot = -19053.4665 - BOND = 12.6548 ANGLE = 31.8320 DIHED = 26.2806 - 1-4 NB = 14.2092 1-4 EEL = -660.1305 VDWAALS = 2713.6005 - EELEC = -21191.9131 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59949.6769 - Density = 0.9896 - DV/DL = -62.3779 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 303.36 PRESS = 0.0 - Etot = -15458.8221 EKtot = 3599.5078 EPtot = -19058.3299 - BOND = 20.8158 ANGLE = 16.1356 DIHED = 13.5927 - 1-4 NB = 18.3999 1-4 EEL = -667.2079 VDWAALS = 2767.8339 - EELEC = -21227.9000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60166.8057 - Density = 0.9860 - DV/DL = -59.9281 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 303.36 PRESS = 0.0 - Etot = -15458.8221 EKtot = 3599.5078 EPtot = -19058.3299 - BOND = 20.8158 ANGLE = 16.1356 DIHED = 13.5927 - 1-4 NB = 18.3999 1-4 EEL = -667.2079 VDWAALS = 2767.8339 - EELEC = -21227.9000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60166.8057 - Density = 0.9860 - DV/DL = -59.9281 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 288.52 PRESS = 0.0 - Etot = -15554.5150 EKtot = 3423.4944 EPtot = -18978.0094 - BOND = 22.4571 ANGLE = 24.1620 DIHED = 23.8640 - 1-4 NB = 16.2240 1-4 EEL = -673.5091 VDWAALS = 2812.5320 - EELEC = -21203.7394 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59973.8930 - Density = 0.9892 - DV/DL = -59.8666 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 288.52 PRESS = 0.0 - Etot = -15554.5150 EKtot = 3423.4944 EPtot = -18978.0094 - BOND = 22.4571 ANGLE = 24.1620 DIHED = 23.8640 - 1-4 NB = 16.2240 1-4 EEL = -673.5091 VDWAALS = 2812.5320 - EELEC = -21203.7394 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59973.8930 - Density = 0.9892 - DV/DL = -59.8666 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 294.78 PRESS = 0.0 - Etot = -15608.0475 EKtot = 3497.7739 EPtot = -19105.8214 - BOND = 22.5893 ANGLE = 29.7243 DIHED = 18.9779 - 1-4 NB = 16.7910 1-4 EEL = -666.1319 VDWAALS = 2800.4692 - EELEC = -21328.2412 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59782.3484 - Density = 0.9923 - DV/DL = -59.1331 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 294.78 PRESS = 0.0 - Etot = -15608.0475 EKtot = 3497.7739 EPtot = -19105.8214 - BOND = 22.5893 ANGLE = 29.7243 DIHED = 18.9779 - 1-4 NB = 16.7910 1-4 EEL = -666.1319 VDWAALS = 2800.4692 - EELEC = -21328.2412 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59782.3484 - Density = 0.9923 - DV/DL = -59.1331 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 294.45 PRESS = 0.0 - Etot = -15664.1650 EKtot = 3493.8213 EPtot = -19157.9863 - BOND = 17.8675 ANGLE = 19.1293 DIHED = 19.0612 - 1-4 NB = 15.9922 1-4 EEL = -659.6778 VDWAALS = 2652.8559 - EELEC = -21223.2147 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60679.8861 - Density = 0.9776 - DV/DL = -58.6730 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 294.45 PRESS = 0.0 - Etot = -15664.1650 EKtot = 3493.8213 EPtot = -19157.9863 - BOND = 17.8675 ANGLE = 19.1293 DIHED = 19.0612 - 1-4 NB = 15.9922 1-4 EEL = -659.6778 VDWAALS = 2652.8559 - EELEC = -21223.2147 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60679.8861 - Density = 0.9776 - DV/DL = -58.6730 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 295.47 PRESS = 0.0 - Etot = -15560.4305 EKtot = 3505.8867 EPtot = -19066.3172 - BOND = 19.6661 ANGLE = 23.0757 DIHED = 21.7879 - 1-4 NB = 15.7712 1-4 EEL = -661.6865 VDWAALS = 2874.0229 - EELEC = -21358.9546 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60009.1551 - Density = 0.9886 - DV/DL = -53.7376 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 295.47 PRESS = 0.0 - Etot = -15560.4305 EKtot = 3505.8867 EPtot = -19066.3172 - BOND = 19.6661 ANGLE = 23.0757 DIHED = 21.7879 - 1-4 NB = 15.7712 1-4 EEL = -661.6865 VDWAALS = 2874.0229 - EELEC = -21358.9546 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60009.1551 - Density = 0.9886 - DV/DL = -53.7376 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 303.12 PRESS = 0.0 - Etot = -15483.0457 EKtot = 3596.6484 EPtot = -19079.6941 - BOND = 20.5286 ANGLE = 26.9478 DIHED = 18.9341 - 1-4 NB = 15.5425 1-4 EEL = -661.1039 VDWAALS = 2790.4476 - EELEC = -21290.9908 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59707.6299 - Density = 0.9936 - DV/DL = -58.1758 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 303.12 PRESS = 0.0 - Etot = -15483.0457 EKtot = 3596.6484 EPtot = -19079.6941 - BOND = 20.5286 ANGLE = 26.9478 DIHED = 18.9341 - 1-4 NB = 15.5425 1-4 EEL = -661.1039 VDWAALS = 2790.4476 - EELEC = -21290.9908 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59707.6299 - Density = 0.9936 - DV/DL = -58.1758 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 296.47 PRESS = 0.0 - Etot = -15466.9499 EKtot = 3517.8232 EPtot = -18984.7732 - BOND = 25.4296 ANGLE = 27.7208 DIHED = 25.8707 - 1-4 NB = 14.6499 1-4 EEL = -665.3739 VDWAALS = 2741.7633 - EELEC = -21154.8336 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59763.6922 - Density = 0.9926 - DV/DL = -62.1711 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 296.47 PRESS = 0.0 - Etot = -15466.9499 EKtot = 3517.8232 EPtot = -18984.7732 - BOND = 25.4296 ANGLE = 27.7208 DIHED = 25.8707 - 1-4 NB = 14.6499 1-4 EEL = -665.3739 VDWAALS = 2741.7633 - EELEC = -21154.8336 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59763.6922 - Density = 0.9926 - DV/DL = -62.1711 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 301.22 PRESS = 0.0 - Etot = -15522.1511 EKtot = 3574.0767 EPtot = -19096.2278 - BOND = 20.4947 ANGLE = 21.9558 DIHED = 22.0992 - 1-4 NB = 15.0204 1-4 EEL = -662.8124 VDWAALS = 2826.1533 - EELEC = -21339.1388 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59878.4206 - Density = 0.9907 - DV/DL = -53.2758 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 301.22 PRESS = 0.0 - Etot = -15522.1511 EKtot = 3574.0767 EPtot = -19096.2278 - BOND = 20.4947 ANGLE = 21.9558 DIHED = 22.0992 - 1-4 NB = 15.0204 1-4 EEL = -662.8124 VDWAALS = 2826.1533 - EELEC = -21339.1388 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59878.4206 - Density = 0.9907 - DV/DL = -53.2758 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 291.30 PRESS = 0.0 - Etot = -15568.9704 EKtot = 3456.4146 EPtot = -19025.3849 - BOND = 21.4255 ANGLE = 24.5223 DIHED = 28.3303 - 1-4 NB = 16.0125 1-4 EEL = -661.8189 VDWAALS = 2931.7775 - EELEC = -21385.6341 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59996.0156 - Density = 0.9888 - DV/DL = -65.0227 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 291.30 PRESS = 0.0 - Etot = -15568.9704 EKtot = 3456.4146 EPtot = -19025.3849 - BOND = 21.4255 ANGLE = 24.5223 DIHED = 28.3303 - 1-4 NB = 16.0125 1-4 EEL = -661.8189 VDWAALS = 2931.7775 - EELEC = -21385.6341 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59996.0156 - Density = 0.9888 - DV/DL = -65.0227 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 293.05 PRESS = 0.0 - Etot = -15633.2440 EKtot = 3477.1345 EPtot = -19110.3785 - BOND = 14.4972 ANGLE = 28.9897 DIHED = 20.9823 - 1-4 NB = 14.7545 1-4 EEL = -670.2179 VDWAALS = 2763.4644 - EELEC = -21282.8487 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60249.3345 - Density = 0.9846 - DV/DL = -59.7870 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 293.05 PRESS = 0.0 - Etot = -15633.2440 EKtot = 3477.1345 EPtot = -19110.3785 - BOND = 14.4972 ANGLE = 28.9897 DIHED = 20.9823 - 1-4 NB = 14.7545 1-4 EEL = -670.2179 VDWAALS = 2763.4644 - EELEC = -21282.8487 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60249.3345 - Density = 0.9846 - DV/DL = -59.7870 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 295.04 PRESS = 0.0 - Etot = -15479.5431 EKtot = 3500.7805 EPtot = -18980.3236 - BOND = 18.5684 ANGLE = 24.5404 DIHED = 24.0519 - 1-4 NB = 14.1678 1-4 EEL = -663.1732 VDWAALS = 2771.2587 - EELEC = -21169.7376 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60100.0342 - Density = 0.9871 - DV/DL = -64.0852 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 295.04 PRESS = 0.0 - Etot = -15479.5431 EKtot = 3500.7805 EPtot = -18980.3236 - BOND = 18.5684 ANGLE = 24.5404 DIHED = 24.0519 - 1-4 NB = 14.1678 1-4 EEL = -663.1732 VDWAALS = 2771.2587 - EELEC = -21169.7376 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60100.0342 - Density = 0.9871 - DV/DL = -64.0852 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 298.78 PRESS = 0.0 - Etot = -15467.0179 EKtot = 3545.1738 EPtot = -19012.1918 - BOND = 22.7899 ANGLE = 23.7997 DIHED = 16.4269 - 1-4 NB = 15.8747 1-4 EEL = -666.8310 VDWAALS = 2823.4815 - EELEC = -21247.7334 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60381.6732 - Density = 0.9825 - DV/DL = -56.8870 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 298.78 PRESS = 0.0 - Etot = -15467.0179 EKtot = 3545.1738 EPtot = -19012.1918 - BOND = 22.7899 ANGLE = 23.7997 DIHED = 16.4269 - 1-4 NB = 15.8747 1-4 EEL = -666.8310 VDWAALS = 2823.4815 - EELEC = -21247.7334 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60381.6732 - Density = 0.9825 - DV/DL = -56.8870 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 299.23 PRESS = 0.0 - Etot = -15547.2335 EKtot = 3550.4983 EPtot = -19097.7318 - BOND = 16.5066 ANGLE = 25.5926 DIHED = 23.9416 - 1-4 NB = 16.5264 1-4 EEL = -667.1195 VDWAALS = 2837.5152 - EELEC = -21350.6947 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.9504 - Density = 0.9855 - DV/DL = -53.3178 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 299.23 PRESS = 0.0 - Etot = -15547.2335 EKtot = 3550.4983 EPtot = -19097.7318 - BOND = 16.5066 ANGLE = 25.5926 DIHED = 23.9416 - 1-4 NB = 16.5264 1-4 EEL = -667.1195 VDWAALS = 2837.5152 - EELEC = -21350.6947 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.9504 - Density = 0.9855 - DV/DL = -53.3178 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 298.17 PRESS = 0.0 - Etot = -15414.0433 EKtot = 3537.9824 EPtot = -18952.0257 - BOND = 22.0387 ANGLE = 29.0360 DIHED = 24.0033 - 1-4 NB = 13.7558 1-4 EEL = -661.8842 VDWAALS = 2781.7279 - EELEC = -21160.7031 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60410.4208 - Density = 0.9820 - DV/DL = -57.8891 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 298.17 PRESS = 0.0 - Etot = -15414.0433 EKtot = 3537.9824 EPtot = -18952.0257 - BOND = 22.0387 ANGLE = 29.0360 DIHED = 24.0033 - 1-4 NB = 13.7558 1-4 EEL = -661.8842 VDWAALS = 2781.7279 - EELEC = -21160.7031 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60410.4208 - Density = 0.9820 - DV/DL = -57.8891 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 305.69 PRESS = 0.0 - Etot = -15391.0489 EKtot = 3627.2148 EPtot = -19018.2638 - BOND = 15.9861 ANGLE = 18.4293 DIHED = 21.6442 - 1-4 NB = 14.6499 1-4 EEL = -663.7705 VDWAALS = 2821.5403 - EELEC = -21246.7430 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60233.0260 - Density = 0.9849 - DV/DL = -60.9547 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 305.69 PRESS = 0.0 - Etot = -15391.0489 EKtot = 3627.2148 EPtot = -19018.2638 - BOND = 15.9861 ANGLE = 18.4293 DIHED = 21.6442 - 1-4 NB = 14.6499 1-4 EEL = -663.7705 VDWAALS = 2821.5403 - EELEC = -21246.7430 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60233.0260 - Density = 0.9849 - DV/DL = -60.9547 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 291.05 PRESS = 0.0 - Etot = -15570.2893 EKtot = 3453.4111 EPtot = -19023.7004 - BOND = 21.6864 ANGLE = 28.1964 DIHED = 23.8022 - 1-4 NB = 17.5938 1-4 EEL = -665.8301 VDWAALS = 2806.8452 - EELEC = -21255.9943 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.7490 - Density = 0.9898 - DV/DL = -63.2295 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 291.05 PRESS = 0.0 - Etot = -15570.2893 EKtot = 3453.4111 EPtot = -19023.7004 - BOND = 21.6864 ANGLE = 28.1964 DIHED = 23.8022 - 1-4 NB = 17.5938 1-4 EEL = -665.8301 VDWAALS = 2806.8452 - EELEC = -21255.9943 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.7490 - Density = 0.9898 - DV/DL = -63.2295 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 299.19 PRESS = 0.0 - Etot = -15478.0175 EKtot = 3550.0898 EPtot = -19028.1073 - BOND = 12.3754 ANGLE = 25.7920 DIHED = 20.6213 - 1-4 NB = 16.0697 1-4 EEL = -667.5299 VDWAALS = 2933.1001 - EELEC = -21368.5359 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59988.9797 - Density = 0.9889 - DV/DL = -56.7111 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 299.19 PRESS = 0.0 - Etot = -15478.0175 EKtot = 3550.0898 EPtot = -19028.1073 - BOND = 12.3754 ANGLE = 25.7920 DIHED = 20.6213 - 1-4 NB = 16.0697 1-4 EEL = -667.5299 VDWAALS = 2933.1001 - EELEC = -21368.5359 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59988.9797 - Density = 0.9889 - DV/DL = -56.7111 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 297.20 PRESS = 0.0 - Etot = -15592.8325 EKtot = 3526.4111 EPtot = -19119.2436 - BOND = 16.4362 ANGLE = 19.1676 DIHED = 14.7219 - 1-4 NB = 15.6833 1-4 EEL = -661.4216 VDWAALS = 2834.5545 - EELEC = -21358.3856 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60167.5087 - Density = 0.9860 - DV/DL = -53.7116 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 297.20 PRESS = 0.0 - Etot = -15592.8325 EKtot = 3526.4111 EPtot = -19119.2436 - BOND = 16.4362 ANGLE = 19.1676 DIHED = 14.7219 - 1-4 NB = 15.6833 1-4 EEL = -661.4216 VDWAALS = 2834.5545 - EELEC = -21358.3856 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60167.5087 - Density = 0.9860 - DV/DL = -53.7116 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 295.90 PRESS = 0.0 - Etot = -15659.0904 EKtot = 3511.0508 EPtot = -19170.1412 - BOND = 21.5888 ANGLE = 24.5099 DIHED = 24.3092 - 1-4 NB = 15.2800 1-4 EEL = -665.7503 VDWAALS = 2884.1443 - EELEC = -21474.2231 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59523.7129 - Density = 0.9966 - DV/DL = -59.2265 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 295.90 PRESS = 0.0 - Etot = -15659.0906 EKtot = 3511.0505 EPtot = -19170.1412 - BOND = 21.5888 ANGLE = 24.5099 DIHED = 24.3092 - 1-4 NB = 15.2800 1-4 EEL = -665.7503 VDWAALS = 2884.1443 - EELEC = -21474.2231 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59523.7129 - Density = 0.9966 - DV/DL = -59.2265 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 296.50 PRESS = 0.0 - Etot = -15530.5431 EKtot = 3518.0845 EPtot = -19048.6275 - BOND = 27.5259 ANGLE = 27.9058 DIHED = 27.6821 - 1-4 NB = 14.0706 1-4 EEL = -667.7321 VDWAALS = 2759.7114 - EELEC = -21237.7913 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59562.0250 - Density = 0.9960 - DV/DL = -58.9062 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 296.50 PRESS = 0.0 - Etot = -15530.5431 EKtot = 3518.0845 EPtot = -19048.6275 - BOND = 27.5259 ANGLE = 27.9058 DIHED = 27.6821 - 1-4 NB = 14.0706 1-4 EEL = -667.7321 VDWAALS = 2759.7114 - EELEC = -21237.7913 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59562.0250 - Density = 0.9960 - DV/DL = -58.9062 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 297.45 PRESS = 0.0 - Etot = -15526.2631 EKtot = 3529.4375 EPtot = -19055.7006 - BOND = 21.2180 ANGLE = 24.0331 DIHED = 22.4815 - 1-4 NB = 15.5594 1-4 EEL = -665.7590 VDWAALS = 2788.5456 - EELEC = -21261.7792 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60036.8052 - Density = 0.9881 - DV/DL = -58.9992 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.94 PRESS = 0.0 - Etot = 76.7356 EKtot = 46.7012 EPtot = 60.5908 - BOND = 4.1669 ANGLE = 3.9440 DIHED = 4.0921 - 1-4 NB = 1.4583 1-4 EEL = 4.4085 VDWAALS = 66.3605 - EELEC = 99.9447 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 254.3922 - Density = 0.0042 - DV/DL = 3.8366 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 297.45 PRESS = 0.0 - Etot = -15526.2631 EKtot = 3529.4375 EPtot = -19055.7006 - BOND = 21.2180 ANGLE = 24.0331 DIHED = 22.4815 - 1-4 NB = 15.5594 1-4 EEL = -665.7590 VDWAALS = 2788.5456 - EELEC = -21261.7792 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60036.8052 - Density = 0.9881 - DV/DL = -58.9992 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.94 PRESS = 0.0 - Etot = 76.7356 EKtot = 46.7012 EPtot = 60.5908 - BOND = 4.1669 ANGLE = 3.9440 DIHED = 4.0921 - 1-4 NB = 1.4583 1-4 EEL = 4.4085 VDWAALS = 66.3605 - EELEC = 99.9447 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 254.3922 - Density = 0.0042 - DV/DL = 3.8366 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.94 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -58.4096 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -58.4096 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 296.25 PRESS = 0.0 - Etot = -15634.7173 EKtot = 3515.1416 EPtot = -19149.8589 - BOND = 18.6756 ANGLE = 20.5151 DIHED = 28.5431 - 1-4 NB = 15.3519 1-4 EEL = -668.6847 VDWAALS = 2778.3457 - EELEC = -21342.6056 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60334.6960 - Density = 0.9832 - DV/DL = -57.1042 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 296.25 PRESS = 0.0 - Etot = -15634.7173 EKtot = 3515.1416 EPtot = -19149.8589 - BOND = 18.6756 ANGLE = 20.5151 DIHED = 28.5431 - 1-4 NB = 15.3519 1-4 EEL = -668.6847 VDWAALS = 2778.3457 - EELEC = -21342.6056 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60334.6960 - Density = 0.9832 - DV/DL = -57.1042 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 298.45 PRESS = 0.0 - Etot = -15474.4228 EKtot = 3541.2378 EPtot = -19015.6606 - BOND = 19.1076 ANGLE = 27.6407 DIHED = 20.1708 - 1-4 NB = 16.1676 1-4 EEL = -667.1538 VDWAALS = 2745.7954 - EELEC = -21177.3888 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60237.4030 - Density = 0.9848 - DV/DL = -62.1481 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 298.45 PRESS = 0.0 - Etot = -15474.4228 EKtot = 3541.2378 EPtot = -19015.6606 - BOND = 19.1076 ANGLE = 27.6407 DIHED = 20.1708 - 1-4 NB = 16.1676 1-4 EEL = -667.1538 VDWAALS = 2745.7954 - EELEC = -21177.3888 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60237.4030 - Density = 0.9848 - DV/DL = -62.1481 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 287.29 PRESS = 0.0 - Etot = -15617.7734 EKtot = 3408.8975 EPtot = -19026.6708 - BOND = 21.5935 ANGLE = 25.8789 DIHED = 19.2190 - 1-4 NB = 15.5723 1-4 EEL = -661.6637 VDWAALS = 2735.5343 - EELEC = -21182.8053 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60158.2842 - Density = 0.9861 - DV/DL = -60.0338 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 287.29 PRESS = 0.0 - Etot = -15617.7734 EKtot = 3408.8975 EPtot = -19026.6708 - BOND = 21.5935 ANGLE = 25.8789 DIHED = 19.2190 - 1-4 NB = 15.5723 1-4 EEL = -661.6637 VDWAALS = 2735.5343 - EELEC = -21182.8053 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60158.2842 - Density = 0.9861 - DV/DL = -60.0338 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 296.72 PRESS = 0.0 - Etot = -15613.8626 EKtot = 3520.7720 EPtot = -19134.6346 - BOND = 17.6645 ANGLE = 24.2392 DIHED = 25.1101 - 1-4 NB = 15.6556 1-4 EEL = -667.3328 VDWAALS = 2738.0905 - EELEC = -21288.0616 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59638.7704 - Density = 0.9947 - DV/DL = -61.3663 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 296.72 PRESS = 0.0 - Etot = -15613.8626 EKtot = 3520.7720 EPtot = -19134.6346 - BOND = 17.6645 ANGLE = 24.2392 DIHED = 25.1101 - 1-4 NB = 15.6556 1-4 EEL = -667.3328 VDWAALS = 2738.0905 - EELEC = -21288.0616 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59638.7704 - Density = 0.9947 - DV/DL = -61.3663 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 294.14 PRESS = 0.0 - Etot = -15397.0163 EKtot = 3490.1299 EPtot = -18887.1461 - BOND = 28.7804 ANGLE = 29.4673 DIHED = 19.2711 - 1-4 NB = 16.2110 1-4 EEL = -661.7836 VDWAALS = 2856.7482 - EELEC = -21175.8405 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59943.8554 - Density = 0.9896 - DV/DL = -59.7240 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 294.14 PRESS = 0.0 - Etot = -15397.0163 EKtot = 3490.1299 EPtot = -18887.1461 - BOND = 28.7804 ANGLE = 29.4673 DIHED = 19.2711 - 1-4 NB = 16.2110 1-4 EEL = -661.7836 VDWAALS = 2856.7482 - EELEC = -21175.8405 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59943.8554 - Density = 0.9896 - DV/DL = -59.7240 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 299.54 PRESS = 0.0 - Etot = -15589.3257 EKtot = 3554.1709 EPtot = -19143.4966 - BOND = 23.2897 ANGLE = 32.8650 DIHED = 19.0057 - 1-4 NB = 15.4900 1-4 EEL = -663.0740 VDWAALS = 2939.4894 - EELEC = -21510.5624 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59840.5183 - Density = 0.9914 - DV/DL = -55.3792 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 299.54 PRESS = 0.0 - Etot = -15589.3257 EKtot = 3554.1709 EPtot = -19143.4966 - BOND = 23.2897 ANGLE = 32.8650 DIHED = 19.0057 - 1-4 NB = 15.4900 1-4 EEL = -663.0740 VDWAALS = 2939.4894 - EELEC = -21510.5624 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59840.5183 - Density = 0.9914 - DV/DL = -55.3792 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 295.98 PRESS = 0.0 - Etot = -15636.0868 EKtot = 3511.9004 EPtot = -19147.9872 - BOND = 20.5444 ANGLE = 21.3103 DIHED = 23.1861 - 1-4 NB = 14.0624 1-4 EEL = -656.9160 VDWAALS = 2671.0082 - EELEC = -21241.1825 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59352.6472 - Density = 0.9995 - DV/DL = -55.4491 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 295.98 PRESS = 0.0 - Etot = -15636.0868 EKtot = 3511.9004 EPtot = -19147.9872 - BOND = 20.5444 ANGLE = 21.3103 DIHED = 23.1861 - 1-4 NB = 14.0624 1-4 EEL = -656.9160 VDWAALS = 2671.0082 - EELEC = -21241.1825 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59352.6472 - Density = 0.9995 - DV/DL = -55.4491 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 300.64 PRESS = 0.0 - Etot = -15427.7677 EKtot = 3567.2373 EPtot = -18995.0050 - BOND = 22.3265 ANGLE = 24.6068 DIHED = 21.5170 - 1-4 NB = 17.8501 1-4 EEL = -669.6814 VDWAALS = 2715.8584 - EELEC = -21127.4823 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59779.7059 - Density = 0.9924 - DV/DL = -59.1576 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 300.64 PRESS = 0.0 - Etot = -15427.7677 EKtot = 3567.2373 EPtot = -18995.0050 - BOND = 22.3265 ANGLE = 24.6068 DIHED = 21.5170 - 1-4 NB = 17.8501 1-4 EEL = -669.6814 VDWAALS = 2715.8584 - EELEC = -21127.4823 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59779.7059 - Density = 0.9924 - DV/DL = -59.1576 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 294.67 PRESS = 0.0 - Etot = -15606.2668 EKtot = 3496.3896 EPtot = -19102.6564 - BOND = 19.1310 ANGLE = 20.2961 DIHED = 28.5198 - 1-4 NB = 17.7228 1-4 EEL = -668.4000 VDWAALS = 2804.5683 - EELEC = -21324.4944 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60289.1797 - Density = 0.9840 - DV/DL = -56.9194 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 294.67 PRESS = 0.0 - Etot = -15606.2668 EKtot = 3496.3896 EPtot = -19102.6564 - BOND = 19.1310 ANGLE = 20.2961 DIHED = 28.5198 - 1-4 NB = 17.7228 1-4 EEL = -668.4000 VDWAALS = 2804.5683 - EELEC = -21324.4944 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60289.1797 - Density = 0.9840 - DV/DL = -56.9194 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 296.03 PRESS = 0.0 - Etot = -15521.9689 EKtot = 3512.5569 EPtot = -19034.5258 - BOND = 14.9378 ANGLE = 28.1581 DIHED = 18.5280 - 1-4 NB = 18.3813 1-4 EEL = -666.4966 VDWAALS = 2772.0163 - EELEC = -21220.0506 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60322.5109 - Density = 0.9834 - DV/DL = -53.6305 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 296.03 PRESS = 0.0 - Etot = -15521.9689 EKtot = 3512.5569 EPtot = -19034.5258 - BOND = 14.9378 ANGLE = 28.1581 DIHED = 18.5280 - 1-4 NB = 18.3813 1-4 EEL = -666.4966 VDWAALS = 2772.0163 - EELEC = -21220.0506 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60322.5109 - Density = 0.9834 - DV/DL = -53.6305 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 304.87 PRESS = 0.0 - Etot = -15396.9952 EKtot = 3617.4001 EPtot = -19014.3954 - BOND = 23.9667 ANGLE = 28.6806 DIHED = 21.4309 - 1-4 NB = 17.8564 1-4 EEL = -668.4020 VDWAALS = 2651.4645 - EELEC = -21089.3925 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60344.9750 - Density = 0.9831 - DV/DL = -63.2058 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 304.87 PRESS = 0.0 - Etot = -15396.9952 EKtot = 3617.4001 EPtot = -19014.3954 - BOND = 23.9667 ANGLE = 28.6806 DIHED = 21.4309 - 1-4 NB = 17.8564 1-4 EEL = -668.4020 VDWAALS = 2651.4645 - EELEC = -21089.3925 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60344.9750 - Density = 0.9831 - DV/DL = -63.2058 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 295.54 PRESS = 0.0 - Etot = -15455.9776 EKtot = 3506.7695 EPtot = -18962.7471 - BOND = 22.7377 ANGLE = 18.3866 DIHED = 16.7383 - 1-4 NB = 16.2734 1-4 EEL = -668.2630 VDWAALS = 2811.6467 - EELEC = -21180.2668 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60215.0922 - Density = 0.9852 - DV/DL = -52.8459 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 295.54 PRESS = 0.0 - Etot = -15455.9776 EKtot = 3506.7695 EPtot = -18962.7471 - BOND = 22.7377 ANGLE = 18.3866 DIHED = 16.7383 - 1-4 NB = 16.2734 1-4 EEL = -668.2630 VDWAALS = 2811.6467 - EELEC = -21180.2668 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60215.0922 - Density = 0.9852 - DV/DL = -52.8459 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 291.12 PRESS = 0.0 - Etot = -15446.2068 EKtot = 3454.3132 EPtot = -18900.5200 - BOND = 17.5356 ANGLE = 33.0303 DIHED = 28.3377 - 1-4 NB = 14.5089 1-4 EEL = -670.1376 VDWAALS = 2762.9262 - EELEC = -21086.7212 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59391.7512 - Density = 0.9988 - DV/DL = -57.1619 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 291.12 PRESS = 0.0 - Etot = -15446.2068 EKtot = 3454.3132 EPtot = -18900.5200 - BOND = 17.5356 ANGLE = 33.0303 DIHED = 28.3377 - 1-4 NB = 14.5089 1-4 EEL = -670.1376 VDWAALS = 2762.9262 - EELEC = -21086.7212 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59391.7512 - Density = 0.9988 - DV/DL = -57.1619 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 297.48 PRESS = 0.0 - Etot = -15560.8408 EKtot = 3529.7083 EPtot = -19090.5491 - BOND = 22.2263 ANGLE = 27.1305 DIHED = 22.3633 - 1-4 NB = 16.5152 1-4 EEL = -664.5781 VDWAALS = 2772.6225 - EELEC = -21286.8287 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59841.5685 - Density = 0.9913 - DV/DL = -64.0267 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 297.48 PRESS = 0.0 - Etot = -15560.8408 EKtot = 3529.7083 EPtot = -19090.5491 - BOND = 22.2263 ANGLE = 27.1305 DIHED = 22.3633 - 1-4 NB = 16.5152 1-4 EEL = -664.5781 VDWAALS = 2772.6225 - EELEC = -21286.8287 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59841.5685 - Density = 0.9913 - DV/DL = -64.0267 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 298.86 PRESS = 0.0 - Etot = -15462.8678 EKtot = 3546.0842 EPtot = -19008.9521 - BOND = 24.3729 ANGLE = 21.9203 DIHED = 19.4498 - 1-4 NB = 15.5825 1-4 EEL = -663.0558 VDWAALS = 2865.9062 - EELEC = -21293.1280 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59742.5354 - Density = 0.9930 - DV/DL = -63.0966 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 298.86 PRESS = 0.0 - Etot = -15462.8678 EKtot = 3546.0842 EPtot = -19008.9521 - BOND = 24.3729 ANGLE = 21.9203 DIHED = 19.4498 - 1-4 NB = 15.5825 1-4 EEL = -663.0558 VDWAALS = 2865.9062 - EELEC = -21293.1280 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59742.5354 - Density = 0.9930 - DV/DL = -63.0966 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 293.12 PRESS = 0.0 - Etot = -15482.4419 EKtot = 3477.9946 EPtot = -18960.4366 - BOND = 21.0300 ANGLE = 23.5598 DIHED = 20.2760 - 1-4 NB = 16.1117 1-4 EEL = -662.8450 VDWAALS = 2766.8241 - EELEC = -21145.3931 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59688.2538 - Density = 0.9939 - DV/DL = -60.0656 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 293.12 PRESS = 0.0 - Etot = -15482.4419 EKtot = 3477.9946 EPtot = -18960.4366 - BOND = 21.0300 ANGLE = 23.5598 DIHED = 20.2760 - 1-4 NB = 16.1117 1-4 EEL = -662.8450 VDWAALS = 2766.8241 - EELEC = -21145.3931 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59688.2538 - Density = 0.9939 - DV/DL = -60.0656 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 296.79 PRESS = 0.0 - Etot = -15568.7639 EKtot = 3521.6226 EPtot = -19090.3864 - BOND = 25.5721 ANGLE = 27.7614 DIHED = 26.6355 - 1-4 NB = 15.4010 1-4 EEL = -671.3268 VDWAALS = 2775.3660 - EELEC = -21289.7956 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59486.9582 - Density = 0.9973 - DV/DL = -54.0516 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 296.79 PRESS = 0.0 - Etot = -15568.7639 EKtot = 3521.6226 EPtot = -19090.3864 - BOND = 25.5721 ANGLE = 27.7614 DIHED = 26.6355 - 1-4 NB = 15.4010 1-4 EEL = -671.3268 VDWAALS = 2775.3660 - EELEC = -21289.7956 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59486.9582 - Density = 0.9973 - DV/DL = -54.0516 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 293.55 PRESS = 0.0 - Etot = -15681.3017 EKtot = 3483.1182 EPtot = -19164.4199 - BOND = 17.1201 ANGLE = 25.7794 DIHED = 20.4175 - 1-4 NB = 17.3979 1-4 EEL = -664.7313 VDWAALS = 2736.7046 - EELEC = -21317.1080 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59379.7246 - Density = 0.9991 - DV/DL = -61.2527 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 293.55 PRESS = 0.0 - Etot = -15681.3017 EKtot = 3483.1182 EPtot = -19164.4199 - BOND = 17.1201 ANGLE = 25.7794 DIHED = 20.4175 - 1-4 NB = 17.3979 1-4 EEL = -664.7313 VDWAALS = 2736.7046 - EELEC = -21317.1080 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59379.7246 - Density = 0.9991 - DV/DL = -61.2527 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 300.91 PRESS = 0.0 - Etot = -15564.6268 EKtot = 3570.4292 EPtot = -19135.0560 - BOND = 23.6262 ANGLE = 26.5747 DIHED = 25.5541 - 1-4 NB = 15.2208 1-4 EEL = -668.5921 VDWAALS = 2776.8734 - EELEC = -21334.3132 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59987.1961 - Density = 0.9889 - DV/DL = -61.5663 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 300.91 PRESS = 0.0 - Etot = -15564.6268 EKtot = 3570.4292 EPtot = -19135.0560 - BOND = 23.6262 ANGLE = 26.5747 DIHED = 25.5541 - 1-4 NB = 15.2208 1-4 EEL = -668.5921 VDWAALS = 2776.8734 - EELEC = -21334.3132 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59987.1961 - Density = 0.9889 - DV/DL = -61.5663 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 300.94 PRESS = 0.0 - Etot = -15470.7371 EKtot = 3570.8237 EPtot = -19041.5609 - BOND = 14.8428 ANGLE = 32.2770 DIHED = 24.2733 - 1-4 NB = 15.9532 1-4 EEL = -665.0656 VDWAALS = 2795.7364 - EELEC = -21259.5779 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59965.9976 - Density = 0.9893 - DV/DL = -64.2241 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 300.94 PRESS = 0.0 - Etot = -15470.7371 EKtot = 3570.8237 EPtot = -19041.5609 - BOND = 14.8428 ANGLE = 32.2770 DIHED = 24.2733 - 1-4 NB = 15.9532 1-4 EEL = -665.0656 VDWAALS = 2795.7364 - EELEC = -21259.5779 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59965.9976 - Density = 0.9893 - DV/DL = -64.2241 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 296.46 PRESS = 0.0 - Etot = -15587.7567 EKtot = 3517.6653 EPtot = -19105.4220 - BOND = 22.3416 ANGLE = 23.3783 DIHED = 23.2099 - 1-4 NB = 15.4398 1-4 EEL = -667.2947 VDWAALS = 2845.4347 - EELEC = -21367.9317 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59874.2830 - Density = 0.9908 - DV/DL = -55.4320 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 296.46 PRESS = 0.0 - Etot = -15587.7567 EKtot = 3517.6653 EPtot = -19105.4220 - BOND = 22.3416 ANGLE = 23.3783 DIHED = 23.2099 - 1-4 NB = 15.4398 1-4 EEL = -667.2947 VDWAALS = 2845.4347 - EELEC = -21367.9317 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59874.2830 - Density = 0.9908 - DV/DL = -55.4320 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 300.47 PRESS = 0.0 - Etot = -15461.9204 EKtot = 3565.1765 EPtot = -19027.0970 - BOND = 25.0956 ANGLE = 23.5903 DIHED = 17.2436 - 1-4 NB = 14.9457 1-4 EEL = -664.2115 VDWAALS = 2772.2944 - EELEC = -21216.0551 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60672.8726 - Density = 0.9778 - DV/DL = -62.4456 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 300.47 PRESS = 0.0 - Etot = -15461.9204 EKtot = 3565.1765 EPtot = -19027.0970 - BOND = 25.0956 ANGLE = 23.5903 DIHED = 17.2436 - 1-4 NB = 14.9457 1-4 EEL = -664.2115 VDWAALS = 2772.2944 - EELEC = -21216.0551 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60672.8726 - Density = 0.9778 - DV/DL = -62.4456 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 303.09 PRESS = 0.0 - Etot = -15540.5035 EKtot = 3596.3328 EPtot = -19136.8363 - BOND = 22.0448 ANGLE = 17.0543 DIHED = 20.4825 - 1-4 NB = 16.3227 1-4 EEL = -662.6780 VDWAALS = 2799.0001 - EELEC = -21349.0628 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59862.9379 - Density = 0.9910 - DV/DL = -60.2731 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 303.09 PRESS = 0.0 - Etot = -15540.5035 EKtot = 3596.3328 EPtot = -19136.8363 - BOND = 22.0448 ANGLE = 17.0543 DIHED = 20.4825 - 1-4 NB = 16.3227 1-4 EEL = -662.6780 VDWAALS = 2799.0001 - EELEC = -21349.0628 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59862.9379 - Density = 0.9910 - DV/DL = -60.2731 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 295.31 PRESS = 0.0 - Etot = -15574.5244 EKtot = 3503.9585 EPtot = -19078.4829 - BOND = 18.6790 ANGLE = 28.9081 DIHED = 19.8539 - 1-4 NB = 13.2343 1-4 EEL = -660.0131 VDWAALS = 2693.9429 - EELEC = -21193.0879 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.9703 - Density = 0.9897 - DV/DL = -62.2329 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 295.31 PRESS = 0.0 - Etot = -15574.5244 EKtot = 3503.9585 EPtot = -19078.4829 - BOND = 18.6790 ANGLE = 28.9081 DIHED = 19.8539 - 1-4 NB = 13.2343 1-4 EEL = -660.0131 VDWAALS = 2693.9429 - EELEC = -21193.0879 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.9703 - Density = 0.9897 - DV/DL = -62.2329 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 287.92 PRESS = 0.0 - Etot = -15649.9097 EKtot = 3416.3359 EPtot = -19066.2456 - BOND = 27.9318 ANGLE = 17.3541 DIHED = 16.8008 - 1-4 NB = 14.0871 1-4 EEL = -661.1933 VDWAALS = 2699.3091 - EELEC = -21180.5352 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.5519 - Density = 0.9898 - DV/DL = -59.8326 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 287.92 PRESS = 0.0 - Etot = -15649.9097 EKtot = 3416.3359 EPtot = -19066.2456 - BOND = 27.9318 ANGLE = 17.3541 DIHED = 16.8008 - 1-4 NB = 14.0871 1-4 EEL = -661.1933 VDWAALS = 2699.3091 - EELEC = -21180.5352 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.5519 - Density = 0.9898 - DV/DL = -59.8326 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 298.83 PRESS = 0.0 - Etot = -15435.1897 EKtot = 3545.7332 EPtot = -18980.9228 - BOND = 19.2939 ANGLE = 18.5258 DIHED = 21.0776 - 1-4 NB = 15.0541 1-4 EEL = -662.4686 VDWAALS = 2693.0550 - EELEC = -21085.4605 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60137.2881 - Density = 0.9865 - DV/DL = -63.3619 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 298.83 PRESS = 0.0 - Etot = -15435.1897 EKtot = 3545.7332 EPtot = -18980.9228 - BOND = 19.2939 ANGLE = 18.5258 DIHED = 21.0776 - 1-4 NB = 15.0541 1-4 EEL = -662.4686 VDWAALS = 2693.0550 - EELEC = -21085.4605 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60137.2881 - Density = 0.9865 - DV/DL = -63.3619 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 303.66 PRESS = 0.0 - Etot = -15415.9702 EKtot = 3603.1125 EPtot = -19019.0828 - BOND = 17.2525 ANGLE = 21.6715 DIHED = 24.0704 - 1-4 NB = 15.6703 1-4 EEL = -662.1975 VDWAALS = 2691.0928 - EELEC = -21126.6428 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60507.6202 - Density = 0.9804 - DV/DL = -60.5836 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 303.66 PRESS = 0.0 - Etot = -15415.9702 EKtot = 3603.1125 EPtot = -19019.0828 - BOND = 17.2525 ANGLE = 21.6715 DIHED = 24.0704 - 1-4 NB = 15.6703 1-4 EEL = -662.1975 VDWAALS = 2691.0928 - EELEC = -21126.6428 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60507.6202 - Density = 0.9804 - DV/DL = -60.5836 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 299.48 PRESS = 0.0 - Etot = -15451.4546 EKtot = 3553.4275 EPtot = -19004.8821 - BOND = 19.3045 ANGLE = 20.2985 DIHED = 23.6175 - 1-4 NB = 15.7332 1-4 EEL = -668.3996 VDWAALS = 2830.2747 - EELEC = -21245.7108 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60117.1193 - Density = 0.9868 - DV/DL = -63.5915 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 299.48 PRESS = 0.0 - Etot = -15451.4546 EKtot = 3553.4275 EPtot = -19004.8821 - BOND = 19.3045 ANGLE = 20.2985 DIHED = 23.6175 - 1-4 NB = 15.7332 1-4 EEL = -668.3996 VDWAALS = 2830.2747 - EELEC = -21245.7108 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60117.1193 - Density = 0.9868 - DV/DL = -63.5915 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 290.33 PRESS = 0.0 - Etot = -15606.0105 EKtot = 3444.8955 EPtot = -19050.9060 - BOND = 20.3765 ANGLE = 28.3133 DIHED = 22.3735 - 1-4 NB = 14.8897 1-4 EEL = -657.9567 VDWAALS = 2728.0407 - EELEC = -21206.9429 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60028.7275 - Density = 0.9883 - DV/DL = -54.1662 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 290.33 PRESS = 0.0 - Etot = -15606.0105 EKtot = 3444.8955 EPtot = -19050.9060 - BOND = 20.3765 ANGLE = 28.3133 DIHED = 22.3735 - 1-4 NB = 14.8897 1-4 EEL = -657.9567 VDWAALS = 2728.0407 - EELEC = -21206.9429 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60028.7275 - Density = 0.9883 - DV/DL = -54.1662 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 303.76 PRESS = 0.0 - Etot = -15375.4788 EKtot = 3604.2310 EPtot = -18979.7097 - BOND = 16.7745 ANGLE = 19.3001 DIHED = 21.7088 - 1-4 NB = 14.9435 1-4 EEL = -666.3493 VDWAALS = 2651.2660 - EELEC = -21037.3534 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60794.8702 - Density = 0.9758 - DV/DL = -57.3127 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 303.76 PRESS = 0.0 - Etot = -15375.4788 EKtot = 3604.2310 EPtot = -18979.7097 - BOND = 16.7745 ANGLE = 19.3001 DIHED = 21.7088 - 1-4 NB = 14.9435 1-4 EEL = -666.3493 VDWAALS = 2651.2660 - EELEC = -21037.3534 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60794.8702 - Density = 0.9758 - DV/DL = -57.3127 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 299.13 PRESS = 0.0 - Etot = -15449.5760 EKtot = 3549.3882 EPtot = -18998.9642 - BOND = 17.4177 ANGLE = 20.7594 DIHED = 25.0332 - 1-4 NB = 13.8796 1-4 EEL = -660.1210 VDWAALS = 2780.0532 - EELEC = -21195.9863 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60880.6455 - Density = 0.9744 - DV/DL = -63.0767 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 299.13 PRESS = 0.0 - Etot = -15449.5760 EKtot = 3549.3882 EPtot = -18998.9642 - BOND = 17.4177 ANGLE = 20.7594 DIHED = 25.0332 - 1-4 NB = 13.8796 1-4 EEL = -660.1210 VDWAALS = 2780.0532 - EELEC = -21195.9863 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60880.6455 - Density = 0.9744 - DV/DL = -63.0767 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 298.13 PRESS = 0.0 - Etot = -15488.6967 EKtot = 3537.4194 EPtot = -19026.1162 - BOND = 19.4345 ANGLE = 22.5218 DIHED = 24.4818 - 1-4 NB = 14.3200 1-4 EEL = -661.3820 VDWAALS = 2749.0059 - EELEC = -21194.4982 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.9289 - Density = 0.9904 - DV/DL = -62.7240 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 298.13 PRESS = 0.0 - Etot = -15488.6967 EKtot = 3537.4194 EPtot = -19026.1162 - BOND = 19.4345 ANGLE = 22.5218 DIHED = 24.4818 - 1-4 NB = 14.3200 1-4 EEL = -661.3820 VDWAALS = 2749.0059 - EELEC = -21194.4982 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.9289 - Density = 0.9904 - DV/DL = -62.7240 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 299.30 PRESS = 0.0 - Etot = -15578.2491 EKtot = 3551.3792 EPtot = -19129.6283 - BOND = 18.1644 ANGLE = 19.2089 DIHED = 24.2399 - 1-4 NB = 16.3410 1-4 EEL = -663.3798 VDWAALS = 2742.7045 - EELEC = -21286.9073 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59963.7352 - Density = 0.9893 - DV/DL = -60.5595 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 299.30 PRESS = 0.0 - Etot = -15578.2491 EKtot = 3551.3792 EPtot = -19129.6283 - BOND = 18.1644 ANGLE = 19.2089 DIHED = 24.2399 - 1-4 NB = 16.3410 1-4 EEL = -663.3798 VDWAALS = 2742.7045 - EELEC = -21286.9073 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59963.7352 - Density = 0.9893 - DV/DL = -60.5595 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 299.14 PRESS = 0.0 - Etot = -15572.9378 EKtot = 3549.5059 EPtot = -19122.4437 - BOND = 24.8415 ANGLE = 24.9214 DIHED = 27.7204 - 1-4 NB = 17.8871 1-4 EEL = -668.8087 VDWAALS = 2793.1861 - EELEC = -21342.1916 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59782.8893 - Density = 0.9923 - DV/DL = -58.9717 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 299.14 PRESS = 0.0 - Etot = -15572.9378 EKtot = 3549.5059 EPtot = -19122.4437 - BOND = 24.8415 ANGLE = 24.9214 DIHED = 27.7204 - 1-4 NB = 17.8871 1-4 EEL = -668.8087 VDWAALS = 2793.1861 - EELEC = -21342.1916 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59782.8893 - Density = 0.9923 - DV/DL = -58.9717 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 301.04 PRESS = 0.0 - Etot = -15575.9401 EKtot = 3571.9424 EPtot = -19147.8825 - BOND = 20.1708 ANGLE = 30.1749 DIHED = 27.0715 - 1-4 NB = 14.2269 1-4 EEL = -658.9238 VDWAALS = 2777.8963 - EELEC = -21358.4990 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59556.9691 - Density = 0.9961 - DV/DL = -62.8262 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 301.04 PRESS = 0.0 - Etot = -15575.9401 EKtot = 3571.9424 EPtot = -19147.8825 - BOND = 20.1708 ANGLE = 30.1749 DIHED = 27.0715 - 1-4 NB = 14.2269 1-4 EEL = -658.9238 VDWAALS = 2777.8963 - EELEC = -21358.4990 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59556.9691 - Density = 0.9961 - DV/DL = -62.8262 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 300.00 PRESS = 0.0 - Etot = -15363.2434 EKtot = 3559.7080 EPtot = -18922.9514 - BOND = 10.7547 ANGLE = 23.2945 DIHED = 25.1755 - 1-4 NB = 14.4411 1-4 EEL = -662.6066 VDWAALS = 2765.3009 - EELEC = -21099.3115 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60364.9716 - Density = 0.9827 - DV/DL = -62.5603 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 300.00 PRESS = 0.0 - Etot = -15363.2434 EKtot = 3559.7080 EPtot = -18922.9514 - BOND = 10.7547 ANGLE = 23.2945 DIHED = 25.1755 - 1-4 NB = 14.4411 1-4 EEL = -662.6066 VDWAALS = 2765.3009 - EELEC = -21099.3115 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60364.9716 - Density = 0.9827 - DV/DL = -62.5603 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 298.87 PRESS = 0.0 - Etot = -15382.6935 EKtot = 3546.2927 EPtot = -18928.9862 - BOND = 22.6621 ANGLE = 26.7834 DIHED = 27.1120 - 1-4 NB = 13.2443 1-4 EEL = -664.1748 VDWAALS = 2664.7482 - EELEC = -21019.3614 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60289.5243 - Density = 0.9840 - DV/DL = -58.3483 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 298.87 PRESS = 0.0 - Etot = -15382.6935 EKtot = 3546.2927 EPtot = -18928.9862 - BOND = 22.6621 ANGLE = 26.7834 DIHED = 27.1120 - 1-4 NB = 13.2443 1-4 EEL = -664.1748 VDWAALS = 2664.7482 - EELEC = -21019.3614 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60289.5243 - Density = 0.9840 - DV/DL = -58.3483 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 298.79 PRESS = 0.0 - Etot = -15478.1787 EKtot = 3545.2925 EPtot = -19023.4712 - BOND = 20.2341 ANGLE = 27.3422 DIHED = 22.0701 - 1-4 NB = 17.1318 1-4 EEL = -668.8861 VDWAALS = 2777.5337 - EELEC = -21218.8970 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60240.7128 - Density = 0.9848 - DV/DL = -64.6543 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 298.79 PRESS = 0.0 - Etot = -15478.1787 EKtot = 3545.2925 EPtot = -19023.4712 - BOND = 20.2341 ANGLE = 27.3422 DIHED = 22.0701 - 1-4 NB = 17.1318 1-4 EEL = -668.8861 VDWAALS = 2777.5337 - EELEC = -21218.8970 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60240.7128 - Density = 0.9848 - DV/DL = -64.6543 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 295.32 PRESS = 0.0 - Etot = -15457.1360 EKtot = 3504.1143 EPtot = -18961.2503 - BOND = 20.6660 ANGLE = 24.3727 DIHED = 20.9878 - 1-4 NB = 17.8218 1-4 EEL = -662.6116 VDWAALS = 2618.2562 - EELEC = -21000.7432 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59328.5246 - Density = 0.9999 - DV/DL = -61.1057 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 295.32 PRESS = 0.0 - Etot = -15457.1360 EKtot = 3504.1143 EPtot = -18961.2503 - BOND = 20.6660 ANGLE = 24.3727 DIHED = 20.9878 - 1-4 NB = 17.8218 1-4 EEL = -662.6116 VDWAALS = 2618.2562 - EELEC = -21000.7432 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59328.5246 - Density = 0.9999 - DV/DL = -61.1057 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 294.67 PRESS = 0.0 - Etot = -15560.9063 EKtot = 3496.4270 EPtot = -19057.3333 - BOND = 22.9631 ANGLE = 23.4707 DIHED = 20.8040 - 1-4 NB = 18.0208 1-4 EEL = -670.1837 VDWAALS = 2663.5160 - EELEC = -21135.9243 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59859.1773 - Density = 0.9910 - DV/DL = -66.2401 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 294.67 PRESS = 0.0 - Etot = -15560.9063 EKtot = 3496.4270 EPtot = -19057.3333 - BOND = 22.9631 ANGLE = 23.4707 DIHED = 20.8040 - 1-4 NB = 18.0208 1-4 EEL = -670.1837 VDWAALS = 2663.5160 - EELEC = -21135.9243 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59859.1773 - Density = 0.9910 - DV/DL = -66.2401 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 295.31 PRESS = 0.0 - Etot = -15502.8685 EKtot = 3503.9746 EPtot = -19006.8431 - BOND = 13.2678 ANGLE = 24.9969 DIHED = 24.3716 - 1-4 NB = 15.5810 1-4 EEL = -665.3490 VDWAALS = 2744.9561 - EELEC = -21164.6675 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60592.0462 - Density = 0.9791 - DV/DL = -61.5809 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 295.31 PRESS = 0.0 - Etot = -15502.8685 EKtot = 3503.9746 EPtot = -19006.8431 - BOND = 13.2678 ANGLE = 24.9969 DIHED = 24.3716 - 1-4 NB = 15.5810 1-4 EEL = -665.3490 VDWAALS = 2744.9561 - EELEC = -21164.6675 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60592.0462 - Density = 0.9791 - DV/DL = -61.5809 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 298.31 PRESS = 0.0 - Etot = -15522.2248 EKtot = 3539.5847 EPtot = -19061.8095 - BOND = 17.3732 ANGLE = 20.0391 DIHED = 19.7600 - 1-4 NB = 16.2432 1-4 EEL = -667.2126 VDWAALS = 2842.3709 - EELEC = -21310.3833 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60187.2284 - Density = 0.9856 - DV/DL = -58.4830 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 298.31 PRESS = 0.0 - Etot = -15522.2248 EKtot = 3539.5847 EPtot = -19061.8095 - BOND = 17.3732 ANGLE = 20.0391 DIHED = 19.7600 - 1-4 NB = 16.2432 1-4 EEL = -667.2126 VDWAALS = 2842.3709 - EELEC = -21310.3833 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60187.2284 - Density = 0.9856 - DV/DL = -58.4830 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 294.24 PRESS = 0.0 - Etot = -15500.6319 EKtot = 3491.3181 EPtot = -18991.9500 - BOND = 19.7860 ANGLE = 15.9725 DIHED = 17.9298 - 1-4 NB = 14.4932 1-4 EEL = -666.9975 VDWAALS = 2822.4554 - EELEC = -21215.5894 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59942.0219 - Density = 0.9897 - DV/DL = -54.4726 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 294.24 PRESS = 0.0 - Etot = -15500.6319 EKtot = 3491.3181 EPtot = -18991.9500 - BOND = 19.7860 ANGLE = 15.9725 DIHED = 17.9298 - 1-4 NB = 14.4932 1-4 EEL = -666.9975 VDWAALS = 2822.4554 - EELEC = -21215.5894 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59942.0219 - Density = 0.9897 - DV/DL = -54.4726 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 303.97 PRESS = 0.0 - Etot = -15441.3442 EKtot = 3606.7292 EPtot = -19048.0734 - BOND = 24.0526 ANGLE = 18.4036 DIHED = 17.8042 - 1-4 NB = 15.3131 1-4 EEL = -658.9017 VDWAALS = 2763.4322 - EELEC = -21228.1775 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.8005 - Density = 0.9827 - DV/DL = -59.0210 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 303.97 PRESS = 0.0 - Etot = -15441.3442 EKtot = 3606.7292 EPtot = -19048.0734 - BOND = 24.0526 ANGLE = 18.4036 DIHED = 17.8042 - 1-4 NB = 15.3131 1-4 EEL = -658.9017 VDWAALS = 2763.4322 - EELEC = -21228.1775 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.8005 - Density = 0.9827 - DV/DL = -59.0210 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 297.75 PRESS = 0.0 - Etot = -15522.0447 EKtot = 3533.0156 EPtot = -19055.0603 - BOND = 19.3809 ANGLE = 29.1666 DIHED = 29.8379 - 1-4 NB = 14.1836 1-4 EEL = -672.2344 VDWAALS = 2785.6683 - EELEC = -21261.0632 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60192.4681 - Density = 0.9856 - DV/DL = -63.9466 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 297.75 PRESS = 0.0 - Etot = -15522.0447 EKtot = 3533.0156 EPtot = -19055.0603 - BOND = 19.3809 ANGLE = 29.1666 DIHED = 29.8379 - 1-4 NB = 14.1836 1-4 EEL = -672.2344 VDWAALS = 2785.6683 - EELEC = -21261.0632 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60192.4681 - Density = 0.9856 - DV/DL = -63.9466 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 299.33 PRESS = 0.0 - Etot = -15537.9586 EKtot = 3551.7566 EPtot = -19089.7152 - BOND = 21.6465 ANGLE = 17.6964 DIHED = 26.1401 - 1-4 NB = 17.6868 1-4 EEL = -670.1553 VDWAALS = 2770.4163 - EELEC = -21273.1459 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59806.5757 - Density = 0.9919 - DV/DL = -65.0324 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 299.33 PRESS = 0.0 - Etot = -15537.9586 EKtot = 3551.7566 EPtot = -19089.7152 - BOND = 21.6465 ANGLE = 17.6964 DIHED = 26.1401 - 1-4 NB = 17.6868 1-4 EEL = -670.1553 VDWAALS = 2770.4163 - EELEC = -21273.1459 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59806.5757 - Density = 0.9919 - DV/DL = -65.0324 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 297.57 PRESS = 0.0 - Etot = -15508.3279 EKtot = 3530.8079 EPtot = -19039.1358 - BOND = 23.4536 ANGLE = 17.5427 DIHED = 29.0124 - 1-4 NB = 15.4817 1-4 EEL = -661.5383 VDWAALS = 2789.6054 - EELEC = -21252.6932 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59460.7903 - Density = 0.9977 - DV/DL = -63.1981 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 297.57 PRESS = 0.0 - Etot = -15508.3279 EKtot = 3530.8079 EPtot = -19039.1358 - BOND = 23.4536 ANGLE = 17.5427 DIHED = 29.0124 - 1-4 NB = 15.4817 1-4 EEL = -661.5383 VDWAALS = 2789.6054 - EELEC = -21252.6932 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59460.7903 - Density = 0.9977 - DV/DL = -63.1981 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 292.48 PRESS = 0.0 - Etot = -15638.2060 EKtot = 3470.3870 EPtot = -19108.5929 - BOND = 27.6369 ANGLE = 25.5686 DIHED = 24.0987 - 1-4 NB = 14.7939 1-4 EEL = -664.5589 VDWAALS = 2844.5744 - EELEC = -21380.7066 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59747.3770 - Density = 0.9929 - DV/DL = -59.0893 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 292.48 PRESS = 0.0 - Etot = -15638.2060 EKtot = 3470.3870 EPtot = -19108.5929 - BOND = 27.6369 ANGLE = 25.5686 DIHED = 24.0987 - 1-4 NB = 14.7939 1-4 EEL = -664.5589 VDWAALS = 2844.5744 - EELEC = -21380.7066 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59747.3770 - Density = 0.9929 - DV/DL = -59.0893 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 302.40 PRESS = 0.0 - Etot = -15521.2830 EKtot = 3588.0947 EPtot = -19109.3777 - BOND = 21.8026 ANGLE = 22.5927 DIHED = 22.8729 - 1-4 NB = 15.4484 1-4 EEL = -662.4869 VDWAALS = 2738.8468 - EELEC = -21268.4543 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59865.3062 - Density = 0.9909 - DV/DL = -63.1666 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 302.40 PRESS = 0.0 - Etot = -15521.2830 EKtot = 3588.0947 EPtot = -19109.3777 - BOND = 21.8026 ANGLE = 22.5927 DIHED = 22.8729 - 1-4 NB = 15.4484 1-4 EEL = -662.4869 VDWAALS = 2738.8468 - EELEC = -21268.4543 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59865.3062 - Density = 0.9909 - DV/DL = -63.1666 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 300.34 PRESS = 0.0 - Etot = -15470.8143 EKtot = 3563.6838 EPtot = -19034.4981 - BOND = 23.7766 ANGLE = 23.7018 DIHED = 26.0363 - 1-4 NB = 14.6380 1-4 EEL = -662.4188 VDWAALS = 2780.2448 - EELEC = -21240.4769 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60137.3799 - Density = 0.9865 - DV/DL = -59.2073 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 300.34 PRESS = 0.0 - Etot = -15470.8143 EKtot = 3563.6838 EPtot = -19034.4981 - BOND = 23.7766 ANGLE = 23.7018 DIHED = 26.0363 - 1-4 NB = 14.6380 1-4 EEL = -662.4188 VDWAALS = 2780.2448 - EELEC = -21240.4769 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60137.3799 - Density = 0.9865 - DV/DL = -59.2073 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 297.40 PRESS = 0.0 - Etot = -15513.9313 EKtot = 3528.8556 EPtot = -19042.7869 - BOND = 20.9371 ANGLE = 23.9562 DIHED = 22.5380 - 1-4 NB = 15.5447 1-4 EEL = -665.0785 VDWAALS = 2777.8684 - EELEC = -21238.5527 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60011.8454 - Density = 0.9886 - DV/DL = -59.1775 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.87 PRESS = 0.0 - Etot = 79.6638 EKtot = 45.8882 EPtot = 64.7436 - BOND = 4.0437 ANGLE = 4.0162 DIHED = 3.9597 - 1-4 NB = 1.4333 1-4 EEL = 4.1972 VDWAALS = 66.7029 - EELEC = 105.3696 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 347.6079 - Density = 0.0057 - DV/DL = 3.7153 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 297.40 PRESS = 0.0 - Etot = -15513.9313 EKtot = 3528.8556 EPtot = -19042.7869 - BOND = 20.9371 ANGLE = 23.9562 DIHED = 22.5380 - 1-4 NB = 15.5447 1-4 EEL = -665.0785 VDWAALS = 2777.8684 - EELEC = -21238.5527 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60011.8454 - Density = 0.9886 - DV/DL = -59.1775 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.87 PRESS = 0.0 - Etot = 79.6638 EKtot = 45.8882 EPtot = 64.7436 - BOND = 4.0437 ANGLE = 4.0162 DIHED = 3.9597 - 1-4 NB = 1.4333 1-4 EEL = 4.1972 VDWAALS = 66.7029 - EELEC = 105.3696 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 347.6079 - Density = 0.0057 - DV/DL = 3.7153 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.87 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -58.5847 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -58.5847 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 201000 TIME(PS) = 422.000 TEMP(K) = 300.05 PRESS = 0.0 - Etot = -15453.6979 EKtot = 3560.2646 EPtot = -19013.9626 - BOND = 24.1823 ANGLE = 21.9078 DIHED = 21.8732 - 1-4 NB = 15.7244 1-4 EEL = -669.2272 VDWAALS = 2629.4516 - EELEC = -21057.8747 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60019.3207 - Density = 0.9884 - DV/DL = -61.8324 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 201000 TIME(PS) = 422.000 TEMP(K) = 300.05 PRESS = 0.0 - Etot = -15453.6979 EKtot = 3560.2646 EPtot = -19013.9626 - BOND = 24.1823 ANGLE = 21.9078 DIHED = 21.8732 - 1-4 NB = 15.7244 1-4 EEL = -669.2272 VDWAALS = 2629.4516 - EELEC = -21057.8747 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60019.3207 - Density = 0.9884 - DV/DL = -61.8324 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 202000 TIME(PS) = 424.000 TEMP(K) = 298.72 PRESS = 0.0 - Etot = -15439.8367 EKtot = 3544.4736 EPtot = -18984.3103 - BOND = 17.8755 ANGLE = 26.3388 DIHED = 22.4929 - 1-4 NB = 18.4953 1-4 EEL = -669.5441 VDWAALS = 2735.6508 - EELEC = -21135.6196 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60259.4586 - Density = 0.9845 - DV/DL = -58.8280 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 202000 TIME(PS) = 424.000 TEMP(K) = 298.72 PRESS = 0.0 - Etot = -15439.8367 EKtot = 3544.4736 EPtot = -18984.3103 - BOND = 17.8755 ANGLE = 26.3388 DIHED = 22.4929 - 1-4 NB = 18.4953 1-4 EEL = -669.5441 VDWAALS = 2735.6508 - EELEC = -21135.6196 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60259.4586 - Density = 0.9845 - DV/DL = -58.8280 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 203000 TIME(PS) = 426.000 TEMP(K) = 301.62 PRESS = 0.0 - Etot = -15457.5584 EKtot = 3578.8901 EPtot = -19036.4486 - BOND = 17.8920 ANGLE = 21.7906 DIHED = 20.4272 - 1-4 NB = 15.8972 1-4 EEL = -665.5098 VDWAALS = 2764.6594 - EELEC = -21211.6051 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60306.0573 - Density = 0.9837 - DV/DL = -60.5387 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 203000 TIME(PS) = 426.000 TEMP(K) = 301.62 PRESS = 0.0 - Etot = -15457.5584 EKtot = 3578.8901 EPtot = -19036.4486 - BOND = 17.8920 ANGLE = 21.7906 DIHED = 20.4272 - 1-4 NB = 15.8972 1-4 EEL = -665.5098 VDWAALS = 2764.6594 - EELEC = -21211.6051 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60306.0573 - Density = 0.9837 - DV/DL = -60.5387 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 204000 TIME(PS) = 428.000 TEMP(K) = 296.82 PRESS = 0.0 - Etot = -15499.5484 EKtot = 3521.9688 EPtot = -19021.5172 - BOND = 27.6244 ANGLE = 25.7345 DIHED = 23.1959 - 1-4 NB = 16.8344 1-4 EEL = -668.5984 VDWAALS = 2862.1523 - EELEC = -21308.4603 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60574.4388 - Density = 0.9793 - DV/DL = -55.4628 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 204000 TIME(PS) = 428.000 TEMP(K) = 296.82 PRESS = 0.0 - Etot = -15499.5484 EKtot = 3521.9688 EPtot = -19021.5172 - BOND = 27.6244 ANGLE = 25.7345 DIHED = 23.1959 - 1-4 NB = 16.8344 1-4 EEL = -668.5984 VDWAALS = 2862.1523 - EELEC = -21308.4603 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60574.4388 - Density = 0.9793 - DV/DL = -55.4628 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 205000 TIME(PS) = 430.000 TEMP(K) = 291.97 PRESS = 0.0 - Etot = -15453.0474 EKtot = 3464.3235 EPtot = -18917.3709 - BOND = 19.1952 ANGLE = 24.5511 DIHED = 24.8923 - 1-4 NB = 15.2216 1-4 EEL = -671.0936 VDWAALS = 2813.2711 - EELEC = -21143.4086 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60693.0301 - Density = 0.9774 - DV/DL = -58.8990 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 205000 TIME(PS) = 430.000 TEMP(K) = 291.97 PRESS = 0.0 - Etot = -15453.0474 EKtot = 3464.3235 EPtot = -18917.3709 - BOND = 19.1952 ANGLE = 24.5511 DIHED = 24.8923 - 1-4 NB = 15.2216 1-4 EEL = -671.0936 VDWAALS = 2813.2711 - EELEC = -21143.4086 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60693.0301 - Density = 0.9774 - DV/DL = -58.8990 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 206000 TIME(PS) = 432.000 TEMP(K) = 301.58 PRESS = 0.0 - Etot = -15311.0179 EKtot = 3578.4258 EPtot = -18889.4437 - BOND = 31.0890 ANGLE = 22.2989 DIHED = 25.6800 - 1-4 NB = 16.6004 1-4 EEL = -671.7646 VDWAALS = 2620.4050 - EELEC = -20933.7524 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60933.7135 - Density = 0.9736 - DV/DL = -54.6607 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 206000 TIME(PS) = 432.000 TEMP(K) = 301.58 PRESS = 0.0 - Etot = -15311.0179 EKtot = 3578.4258 EPtot = -18889.4437 - BOND = 31.0890 ANGLE = 22.2989 DIHED = 25.6800 - 1-4 NB = 16.6004 1-4 EEL = -671.7646 VDWAALS = 2620.4050 - EELEC = -20933.7524 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60933.7135 - Density = 0.9736 - DV/DL = -54.6607 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 207000 TIME(PS) = 434.000 TEMP(K) = 297.12 PRESS = 0.0 - Etot = -15575.7148 EKtot = 3525.4817 EPtot = -19101.1965 - BOND = 22.1290 ANGLE = 23.9429 DIHED = 30.5585 - 1-4 NB = 13.6407 1-4 EEL = -663.8884 VDWAALS = 2827.2811 - EELEC = -21354.8603 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60489.5470 - Density = 0.9807 - DV/DL = -51.7770 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 207000 TIME(PS) = 434.000 TEMP(K) = 297.12 PRESS = 0.0 - Etot = -15575.7148 EKtot = 3525.4817 EPtot = -19101.1965 - BOND = 22.1290 ANGLE = 23.9429 DIHED = 30.5585 - 1-4 NB = 13.6407 1-4 EEL = -663.8884 VDWAALS = 2827.2811 - EELEC = -21354.8603 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60489.5470 - Density = 0.9807 - DV/DL = -51.7770 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 208000 TIME(PS) = 436.000 TEMP(K) = 299.03 PRESS = 0.0 - Etot = -15354.9403 EKtot = 3548.1248 EPtot = -18903.0650 - BOND = 23.4582 ANGLE = 21.4423 DIHED = 17.6199 - 1-4 NB = 18.5219 1-4 EEL = -667.3077 VDWAALS = 2728.9350 - EELEC = -21045.7347 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60213.8562 - Density = 0.9852 - DV/DL = -56.4115 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 208000 TIME(PS) = 436.000 TEMP(K) = 299.03 PRESS = 0.0 - Etot = -15354.9403 EKtot = 3548.1248 EPtot = -18903.0650 - BOND = 23.4582 ANGLE = 21.4423 DIHED = 17.6199 - 1-4 NB = 18.5219 1-4 EEL = -667.3077 VDWAALS = 2728.9350 - EELEC = -21045.7347 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60213.8562 - Density = 0.9852 - DV/DL = -56.4115 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 209000 TIME(PS) = 438.000 TEMP(K) = 291.53 PRESS = 0.0 - Etot = -15446.6231 EKtot = 3459.1899 EPtot = -18905.8130 - BOND = 22.4449 ANGLE = 17.4370 DIHED = 17.5874 - 1-4 NB = 17.8672 1-4 EEL = -663.2931 VDWAALS = 2717.2903 - EELEC = -21035.1468 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61053.8409 - Density = 0.9717 - DV/DL = -53.3248 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 209000 TIME(PS) = 438.000 TEMP(K) = 291.53 PRESS = 0.0 - Etot = -15446.6231 EKtot = 3459.1899 EPtot = -18905.8130 - BOND = 22.4449 ANGLE = 17.4370 DIHED = 17.5874 - 1-4 NB = 17.8672 1-4 EEL = -663.2931 VDWAALS = 2717.2903 - EELEC = -21035.1468 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61053.8409 - Density = 0.9717 - DV/DL = -53.3248 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 210000 TIME(PS) = 440.000 TEMP(K) = 298.84 PRESS = 0.0 - Etot = -15466.1482 EKtot = 3545.9382 EPtot = -19012.0865 - BOND = 17.6754 ANGLE = 26.4202 DIHED = 23.1371 - 1-4 NB = 15.6397 1-4 EEL = -667.2209 VDWAALS = 2834.4500 - EELEC = -21262.1880 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60661.2760 - Density = 0.9779 - DV/DL = -54.4244 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 210000 TIME(PS) = 440.000 TEMP(K) = 298.84 PRESS = 0.0 - Etot = -15466.1482 EKtot = 3545.9382 EPtot = -19012.0865 - BOND = 17.6754 ANGLE = 26.4202 DIHED = 23.1371 - 1-4 NB = 15.6397 1-4 EEL = -667.2209 VDWAALS = 2834.4500 - EELEC = -21262.1880 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60661.2760 - Density = 0.9779 - DV/DL = -54.4244 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 211000 TIME(PS) = 442.000 TEMP(K) = 300.86 PRESS = 0.0 - Etot = -15436.6532 EKtot = 3569.8579 EPtot = -19006.5111 - BOND = 17.7822 ANGLE = 19.4426 DIHED = 26.8684 - 1-4 NB = 19.2143 1-4 EEL = -669.0693 VDWAALS = 2766.4219 - EELEC = -21187.1710 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60086.7217 - Density = 0.9873 - DV/DL = -59.7029 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 211000 TIME(PS) = 442.000 TEMP(K) = 300.86 PRESS = 0.0 - Etot = -15436.6532 EKtot = 3569.8579 EPtot = -19006.5111 - BOND = 17.7822 ANGLE = 19.4426 DIHED = 26.8684 - 1-4 NB = 19.2143 1-4 EEL = -669.0693 VDWAALS = 2766.4219 - EELEC = -21187.1710 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60086.7217 - Density = 0.9873 - DV/DL = -59.7029 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 212000 TIME(PS) = 444.000 TEMP(K) = 296.16 PRESS = 0.0 - Etot = -15532.4285 EKtot = 3514.1079 EPtot = -19046.5364 - BOND = 22.1546 ANGLE = 16.8895 DIHED = 22.7482 - 1-4 NB = 15.6087 1-4 EEL = -665.5475 VDWAALS = 2714.9027 - EELEC = -21173.2925 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60099.8693 - Density = 0.9871 - DV/DL = -61.2700 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 212000 TIME(PS) = 444.000 TEMP(K) = 296.16 PRESS = 0.0 - Etot = -15532.4285 EKtot = 3514.1079 EPtot = -19046.5364 - BOND = 22.1546 ANGLE = 16.8895 DIHED = 22.7482 - 1-4 NB = 15.6087 1-4 EEL = -665.5475 VDWAALS = 2714.9027 - EELEC = -21173.2925 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60099.8693 - Density = 0.9871 - DV/DL = -61.2700 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 213000 TIME(PS) = 446.000 TEMP(K) = 300.53 PRESS = 0.0 - Etot = -15354.0204 EKtot = 3565.9336 EPtot = -18919.9540 - BOND = 15.9661 ANGLE = 29.4684 DIHED = 20.8292 - 1-4 NB = 15.0757 1-4 EEL = -666.4117 VDWAALS = 2777.1625 - EELEC = -21112.0442 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60182.1426 - Density = 0.9857 - DV/DL = -59.7954 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 213000 TIME(PS) = 446.000 TEMP(K) = 300.53 PRESS = 0.0 - Etot = -15354.0204 EKtot = 3565.9336 EPtot = -18919.9540 - BOND = 15.9661 ANGLE = 29.4684 DIHED = 20.8292 - 1-4 NB = 15.0757 1-4 EEL = -666.4117 VDWAALS = 2777.1625 - EELEC = -21112.0442 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60182.1426 - Density = 0.9857 - DV/DL = -59.7954 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 214000 TIME(PS) = 448.000 TEMP(K) = 296.37 PRESS = 0.0 - Etot = -15460.5909 EKtot = 3516.5505 EPtot = -18977.1414 - BOND = 19.3853 ANGLE = 22.0850 DIHED = 18.5700 - 1-4 NB = 14.0508 1-4 EEL = -666.2984 VDWAALS = 2887.4543 - EELEC = -21272.3885 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60220.0851 - Density = 0.9851 - DV/DL = -56.3946 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 214000 TIME(PS) = 448.000 TEMP(K) = 296.37 PRESS = 0.0 - Etot = -15460.5909 EKtot = 3516.5505 EPtot = -18977.1414 - BOND = 19.3853 ANGLE = 22.0850 DIHED = 18.5700 - 1-4 NB = 14.0508 1-4 EEL = -666.2984 VDWAALS = 2887.4543 - EELEC = -21272.3885 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60220.0851 - Density = 0.9851 - DV/DL = -56.3946 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 215000 TIME(PS) = 450.000 TEMP(K) = 299.77 PRESS = 0.0 - Etot = -15568.8251 EKtot = 3556.9607 EPtot = -19125.7858 - BOND = 17.1988 ANGLE = 29.4982 DIHED = 20.8957 - 1-4 NB = 16.2944 1-4 EEL = -663.9372 VDWAALS = 2719.8311 - EELEC = -21265.5666 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60521.7455 - Density = 0.9802 - DV/DL = -61.9197 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 215000 TIME(PS) = 450.000 TEMP(K) = 299.77 PRESS = 0.0 - Etot = -15568.8251 EKtot = 3556.9607 EPtot = -19125.7858 - BOND = 17.1988 ANGLE = 29.4982 DIHED = 20.8957 - 1-4 NB = 16.2944 1-4 EEL = -663.9372 VDWAALS = 2719.8311 - EELEC = -21265.5666 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60521.7455 - Density = 0.9802 - DV/DL = -61.9197 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 216000 TIME(PS) = 452.000 TEMP(K) = 306.00 PRESS = 0.0 - Etot = -15481.6866 EKtot = 3630.8972 EPtot = -19112.5839 - BOND = 25.3546 ANGLE = 17.7708 DIHED = 28.2429 - 1-4 NB = 14.3937 1-4 EEL = -665.3118 VDWAALS = 2747.7464 - EELEC = -21280.7805 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60362.8398 - Density = 0.9828 - DV/DL = -55.1262 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 216000 TIME(PS) = 452.000 TEMP(K) = 306.00 PRESS = 0.0 - Etot = -15481.6866 EKtot = 3630.8972 EPtot = -19112.5839 - BOND = 25.3546 ANGLE = 17.7708 DIHED = 28.2429 - 1-4 NB = 14.3937 1-4 EEL = -665.3118 VDWAALS = 2747.7464 - EELEC = -21280.7805 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60362.8398 - Density = 0.9828 - DV/DL = -55.1262 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 217000 TIME(PS) = 454.000 TEMP(K) = 297.94 PRESS = 0.0 - Etot = -15477.4461 EKtot = 3535.1897 EPtot = -19012.6358 - BOND = 25.6445 ANGLE = 20.5305 DIHED = 18.3301 - 1-4 NB = 16.3487 1-4 EEL = -667.5669 VDWAALS = 2902.4999 - EELEC = -21328.4226 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60297.0939 - Density = 0.9839 - DV/DL = -55.6492 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 217000 TIME(PS) = 454.000 TEMP(K) = 297.94 PRESS = 0.0 - Etot = -15477.4463 EKtot = 3535.1895 EPtot = -19012.6358 - BOND = 25.6445 ANGLE = 20.5305 DIHED = 18.3301 - 1-4 NB = 16.3487 1-4 EEL = -667.5669 VDWAALS = 2902.4999 - EELEC = -21328.4226 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60297.0939 - Density = 0.9839 - DV/DL = -55.6492 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 218000 TIME(PS) = 456.000 TEMP(K) = 299.98 PRESS = 0.0 - Etot = -15456.2642 EKtot = 3559.4172 EPtot = -19015.6814 - BOND = 23.6152 ANGLE = 25.7725 DIHED = 16.0006 - 1-4 NB = 15.4176 1-4 EEL = -659.1414 VDWAALS = 2907.9267 - EELEC = -21345.2726 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59917.1023 - Density = 0.9901 - DV/DL = -59.0769 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 218000 TIME(PS) = 456.000 TEMP(K) = 299.98 PRESS = 0.0 - Etot = -15456.2642 EKtot = 3559.4172 EPtot = -19015.6814 - BOND = 23.6152 ANGLE = 25.7725 DIHED = 16.0006 - 1-4 NB = 15.4176 1-4 EEL = -659.1414 VDWAALS = 2907.9267 - EELEC = -21345.2726 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59917.1023 - Density = 0.9901 - DV/DL = -59.0769 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 219000 TIME(PS) = 458.000 TEMP(K) = 298.33 PRESS = 0.0 - Etot = -15535.6689 EKtot = 3539.7935 EPtot = -19075.4623 - BOND = 19.6394 ANGLE = 23.7037 DIHED = 20.6442 - 1-4 NB = 14.8764 1-4 EEL = -665.2569 VDWAALS = 2815.9375 - EELEC = -21305.0066 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60184.3888 - Density = 0.9857 - DV/DL = -59.6040 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 219000 TIME(PS) = 458.000 TEMP(K) = 298.33 PRESS = 0.0 - Etot = -15535.6689 EKtot = 3539.7935 EPtot = -19075.4623 - BOND = 19.6394 ANGLE = 23.7037 DIHED = 20.6442 - 1-4 NB = 14.8764 1-4 EEL = -665.2569 VDWAALS = 2815.9375 - EELEC = -21305.0066 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60184.3888 - Density = 0.9857 - DV/DL = -59.6040 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 220000 TIME(PS) = 460.000 TEMP(K) = 298.23 PRESS = 0.0 - Etot = -15463.6223 EKtot = 3538.6936 EPtot = -19002.3159 - BOND = 17.3603 ANGLE = 23.9531 DIHED = 16.1942 - 1-4 NB = 14.0340 1-4 EEL = -669.6925 VDWAALS = 2799.0480 - EELEC = -21203.2131 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59993.2961 - Density = 0.9888 - DV/DL = -54.0020 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 220000 TIME(PS) = 460.000 TEMP(K) = 298.23 PRESS = 0.0 - Etot = -15463.6223 EKtot = 3538.6936 EPtot = -19002.3159 - BOND = 17.3603 ANGLE = 23.9531 DIHED = 16.1942 - 1-4 NB = 14.0340 1-4 EEL = -669.6925 VDWAALS = 2799.0480 - EELEC = -21203.2131 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59993.2961 - Density = 0.9888 - DV/DL = -54.0020 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 221000 TIME(PS) = 462.000 TEMP(K) = 297.80 PRESS = 0.0 - Etot = -15500.2708 EKtot = 3533.5776 EPtot = -19033.8484 - BOND = 23.9677 ANGLE = 21.8654 DIHED = 19.2674 - 1-4 NB = 15.9053 1-4 EEL = -661.1411 VDWAALS = 2733.0285 - EELEC = -21186.7416 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60399.5253 - Density = 0.9822 - DV/DL = -60.7011 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 221000 TIME(PS) = 462.000 TEMP(K) = 297.80 PRESS = 0.0 - Etot = -15500.2708 EKtot = 3533.5776 EPtot = -19033.8484 - BOND = 23.9677 ANGLE = 21.8654 DIHED = 19.2674 - 1-4 NB = 15.9053 1-4 EEL = -661.1411 VDWAALS = 2733.0285 - EELEC = -21186.7416 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60399.5253 - Density = 0.9822 - DV/DL = -60.7011 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 222000 TIME(PS) = 464.000 TEMP(K) = 294.72 PRESS = 0.0 - Etot = -15695.8275 EKtot = 3497.0420 EPtot = -19192.8695 - BOND = 25.4346 ANGLE = 21.1361 DIHED = 22.0489 - 1-4 NB = 16.3716 1-4 EEL = -663.4085 VDWAALS = 2803.1790 - EELEC = -21417.6312 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60312.4818 - Density = 0.9836 - DV/DL = -60.2671 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 222000 TIME(PS) = 464.000 TEMP(K) = 294.72 PRESS = 0.0 - Etot = -15695.8275 EKtot = 3497.0420 EPtot = -19192.8695 - BOND = 25.4346 ANGLE = 21.1361 DIHED = 22.0489 - 1-4 NB = 16.3716 1-4 EEL = -663.4085 VDWAALS = 2803.1790 - EELEC = -21417.6312 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60312.4818 - Density = 0.9836 - DV/DL = -60.2671 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 223000 TIME(PS) = 466.000 TEMP(K) = 302.39 PRESS = 0.0 - Etot = -15433.7693 EKtot = 3588.0156 EPtot = -19021.7850 - BOND = 16.7324 ANGLE = 29.6876 DIHED = 22.4582 - 1-4 NB = 18.9510 1-4 EEL = -663.0484 VDWAALS = 2670.0503 - EELEC = -21116.6159 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60326.5859 - Density = 0.9834 - DV/DL = -56.8954 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 223000 TIME(PS) = 466.000 TEMP(K) = 302.39 PRESS = 0.0 - Etot = -15433.7693 EKtot = 3588.0156 EPtot = -19021.7850 - BOND = 16.7324 ANGLE = 29.6876 DIHED = 22.4582 - 1-4 NB = 18.9510 1-4 EEL = -663.0484 VDWAALS = 2670.0503 - EELEC = -21116.6159 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60326.5859 - Density = 0.9834 - DV/DL = -56.8954 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 224000 TIME(PS) = 468.000 TEMP(K) = 298.23 PRESS = 0.0 - Etot = -15500.9796 EKtot = 3538.6025 EPtot = -19039.5821 - BOND = 16.7849 ANGLE = 26.0182 DIHED = 21.5456 - 1-4 NB = 15.9360 1-4 EEL = -663.1453 VDWAALS = 2728.1141 - EELEC = -21184.8355 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59837.3405 - Density = 0.9914 - DV/DL = -57.7545 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 224000 TIME(PS) = 468.000 TEMP(K) = 298.23 PRESS = 0.0 - Etot = -15500.9796 EKtot = 3538.6025 EPtot = -19039.5821 - BOND = 16.7849 ANGLE = 26.0182 DIHED = 21.5456 - 1-4 NB = 15.9360 1-4 EEL = -663.1453 VDWAALS = 2728.1141 - EELEC = -21184.8355 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59837.3405 - Density = 0.9914 - DV/DL = -57.7545 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 225000 TIME(PS) = 470.000 TEMP(K) = 291.32 PRESS = 0.0 - Etot = -15527.8837 EKtot = 3456.6411 EPtot = -18984.5248 - BOND = 25.6774 ANGLE = 30.1182 DIHED = 18.3701 - 1-4 NB = 14.2806 1-4 EEL = -664.7189 VDWAALS = 2713.4229 - EELEC = -21121.6751 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60526.0634 - Density = 0.9801 - DV/DL = -62.5538 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 225000 TIME(PS) = 470.000 TEMP(K) = 291.32 PRESS = 0.0 - Etot = -15527.8834 EKtot = 3456.6414 EPtot = -18984.5248 - BOND = 25.6774 ANGLE = 30.1182 DIHED = 18.3701 - 1-4 NB = 14.2806 1-4 EEL = -664.7189 VDWAALS = 2713.4229 - EELEC = -21121.6751 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60526.0634 - Density = 0.9801 - DV/DL = -62.5538 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 226000 TIME(PS) = 472.000 TEMP(K) = 296.19 PRESS = 0.0 - Etot = -15551.7975 EKtot = 3514.4470 EPtot = -19066.2445 - BOND = 22.0389 ANGLE = 28.5231 DIHED = 13.4658 - 1-4 NB = 15.6641 1-4 EEL = -668.3535 VDWAALS = 2667.1370 - EELEC = -21144.7199 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60286.9509 - Density = 0.9840 - DV/DL = -58.4367 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 226000 TIME(PS) = 472.000 TEMP(K) = 296.19 PRESS = 0.0 - Etot = -15551.7975 EKtot = 3514.4470 EPtot = -19066.2445 - BOND = 22.0389 ANGLE = 28.5231 DIHED = 13.4658 - 1-4 NB = 15.6641 1-4 EEL = -668.3535 VDWAALS = 2667.1370 - EELEC = -21144.7199 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60286.9509 - Density = 0.9840 - DV/DL = -58.4367 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 227000 TIME(PS) = 474.000 TEMP(K) = 298.27 PRESS = 0.0 - Etot = -15532.6480 EKtot = 3539.1436 EPtot = -19071.7915 - BOND = 19.8995 ANGLE = 17.6083 DIHED = 28.3837 - 1-4 NB = 14.0280 1-4 EEL = -667.8693 VDWAALS = 2770.5033 - EELEC = -21254.3451 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59811.7092 - Density = 0.9918 - DV/DL = -60.2168 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 227000 TIME(PS) = 474.000 TEMP(K) = 298.27 PRESS = 0.0 - Etot = -15532.6480 EKtot = 3539.1436 EPtot = -19071.7915 - BOND = 19.8995 ANGLE = 17.6083 DIHED = 28.3837 - 1-4 NB = 14.0280 1-4 EEL = -667.8693 VDWAALS = 2770.5033 - EELEC = -21254.3451 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59811.7092 - Density = 0.9918 - DV/DL = -60.2168 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 228000 TIME(PS) = 476.000 TEMP(K) = 290.73 PRESS = 0.0 - Etot = -15601.5176 EKtot = 3449.6536 EPtot = -19051.1712 - BOND = 15.4917 ANGLE = 32.2625 DIHED = 17.3927 - 1-4 NB = 15.8044 1-4 EEL = -667.2827 VDWAALS = 2788.8426 - EELEC = -21253.6825 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60246.3804 - Density = 0.9847 - DV/DL = -55.4412 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 228000 TIME(PS) = 476.000 TEMP(K) = 290.73 PRESS = 0.0 - Etot = -15601.5176 EKtot = 3449.6536 EPtot = -19051.1712 - BOND = 15.4917 ANGLE = 32.2625 DIHED = 17.3927 - 1-4 NB = 15.8044 1-4 EEL = -667.2827 VDWAALS = 2788.8426 - EELEC = -21253.6825 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60246.3804 - Density = 0.9847 - DV/DL = -55.4412 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 229000 TIME(PS) = 478.000 TEMP(K) = 303.53 PRESS = 0.0 - Etot = -15353.7136 EKtot = 3601.5476 EPtot = -18955.2612 - BOND = 18.4009 ANGLE = 20.5578 DIHED = 18.3641 - 1-4 NB = 16.4429 1-4 EEL = -669.3631 VDWAALS = 2760.4298 - EELEC = -21120.0935 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60183.2444 - Density = 0.9857 - DV/DL = -61.3916 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 229000 TIME(PS) = 478.000 TEMP(K) = 303.53 PRESS = 0.0 - Etot = -15353.7136 EKtot = 3601.5476 EPtot = -18955.2612 - BOND = 18.4009 ANGLE = 20.5578 DIHED = 18.3641 - 1-4 NB = 16.4429 1-4 EEL = -669.3631 VDWAALS = 2760.4298 - EELEC = -21120.0935 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60183.2444 - Density = 0.9857 - DV/DL = -61.3916 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 230000 TIME(PS) = 480.000 TEMP(K) = 295.64 PRESS = 0.0 - Etot = -15570.0221 EKtot = 3507.9194 EPtot = -19077.9415 - BOND = 26.7635 ANGLE = 27.1816 DIHED = 17.3368 - 1-4 NB = 16.5861 1-4 EEL = -666.1692 VDWAALS = 2821.3046 - EELEC = -21320.9449 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60605.8250 - Density = 0.9788 - DV/DL = -56.7721 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 230000 TIME(PS) = 480.000 TEMP(K) = 295.64 PRESS = 0.0 - Etot = -15570.0221 EKtot = 3507.9194 EPtot = -19077.9415 - BOND = 26.7635 ANGLE = 27.1816 DIHED = 17.3368 - 1-4 NB = 16.5861 1-4 EEL = -666.1692 VDWAALS = 2821.3046 - EELEC = -21320.9449 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60605.8250 - Density = 0.9788 - DV/DL = -56.7721 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 231000 TIME(PS) = 482.000 TEMP(K) = 298.47 PRESS = 0.0 - Etot = -15513.1719 EKtot = 3541.4614 EPtot = -19054.6333 - BOND = 21.7714 ANGLE = 26.1338 DIHED = 20.5299 - 1-4 NB = 17.1178 1-4 EEL = -670.4016 VDWAALS = 2759.7709 - EELEC = -21229.5553 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60604.5405 - Density = 0.9789 - DV/DL = -61.0119 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 231000 TIME(PS) = 482.000 TEMP(K) = 298.47 PRESS = 0.0 - Etot = -15513.1719 EKtot = 3541.4614 EPtot = -19054.6333 - BOND = 21.7714 ANGLE = 26.1338 DIHED = 20.5299 - 1-4 NB = 17.1178 1-4 EEL = -670.4016 VDWAALS = 2759.7709 - EELEC = -21229.5553 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60604.5405 - Density = 0.9789 - DV/DL = -61.0119 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 232000 TIME(PS) = 484.000 TEMP(K) = 294.62 PRESS = 0.0 - Etot = -15423.5951 EKtot = 3495.8484 EPtot = -18919.4435 - BOND = 21.9296 ANGLE = 25.3021 DIHED = 25.4498 - 1-4 NB = 16.1344 1-4 EEL = -659.2452 VDWAALS = 2609.2639 - EELEC = -20958.2781 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60987.6519 - Density = 0.9727 - DV/DL = -55.8003 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 232000 TIME(PS) = 484.000 TEMP(K) = 294.62 PRESS = 0.0 - Etot = -15423.5949 EKtot = 3495.8486 EPtot = -18919.4435 - BOND = 21.9296 ANGLE = 25.3021 DIHED = 25.4498 - 1-4 NB = 16.1344 1-4 EEL = -659.2452 VDWAALS = 2609.2639 - EELEC = -20958.2781 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60987.6519 - Density = 0.9727 - DV/DL = -55.8003 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 233000 TIME(PS) = 486.000 TEMP(K) = 302.85 PRESS = 0.0 - Etot = -15280.2629 EKtot = 3593.4417 EPtot = -18873.7046 - BOND = 14.9379 ANGLE = 20.4039 DIHED = 25.5458 - 1-4 NB = 14.5484 1-4 EEL = -661.7043 VDWAALS = 2733.8695 - EELEC = -21021.3057 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60142.6347 - Density = 0.9864 - DV/DL = -62.5994 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 233000 TIME(PS) = 486.000 TEMP(K) = 302.85 PRESS = 0.0 - Etot = -15280.2629 EKtot = 3593.4417 EPtot = -18873.7046 - BOND = 14.9379 ANGLE = 20.4039 DIHED = 25.5458 - 1-4 NB = 14.5484 1-4 EEL = -661.7043 VDWAALS = 2733.8695 - EELEC = -21021.3057 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60142.6347 - Density = 0.9864 - DV/DL = -62.5994 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 234000 TIME(PS) = 488.000 TEMP(K) = 298.16 PRESS = 0.0 - Etot = -15474.6438 EKtot = 3537.8496 EPtot = -19012.4934 - BOND = 21.7716 ANGLE = 24.1951 DIHED = 28.4161 - 1-4 NB = 18.5755 1-4 EEL = -674.5837 VDWAALS = 2848.8866 - EELEC = -21279.7546 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59849.2899 - Density = 0.9912 - DV/DL = -60.5541 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 234000 TIME(PS) = 488.000 TEMP(K) = 298.16 PRESS = 0.0 - Etot = -15474.6438 EKtot = 3537.8496 EPtot = -19012.4934 - BOND = 21.7716 ANGLE = 24.1951 DIHED = 28.4161 - 1-4 NB = 18.5755 1-4 EEL = -674.5837 VDWAALS = 2848.8866 - EELEC = -21279.7546 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59849.2899 - Density = 0.9912 - DV/DL = -60.5541 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 235000 TIME(PS) = 490.000 TEMP(K) = 298.36 PRESS = 0.0 - Etot = -15578.6299 EKtot = 3540.1904 EPtot = -19118.8204 - BOND = 32.1609 ANGLE = 23.4582 DIHED = 19.8535 - 1-4 NB = 18.4408 1-4 EEL = -670.0275 VDWAALS = 2784.5943 - EELEC = -21327.3006 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59324.9453 - Density = 1.0000 - DV/DL = -56.9364 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 235000 TIME(PS) = 490.000 TEMP(K) = 298.36 PRESS = 0.0 - Etot = -15578.6299 EKtot = 3540.1904 EPtot = -19118.8204 - BOND = 32.1609 ANGLE = 23.4582 DIHED = 19.8535 - 1-4 NB = 18.4408 1-4 EEL = -670.0275 VDWAALS = 2784.5943 - EELEC = -21327.3006 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59324.9453 - Density = 1.0000 - DV/DL = -56.9364 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 236000 TIME(PS) = 492.000 TEMP(K) = 299.10 PRESS = 0.0 - Etot = -15449.6076 EKtot = 3548.9602 EPtot = -18998.5678 - BOND = 23.1624 ANGLE = 22.3264 DIHED = 26.5235 - 1-4 NB = 12.4176 1-4 EEL = -665.9381 VDWAALS = 2732.5535 - EELEC = -21149.6131 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59993.3216 - Density = 0.9888 - DV/DL = -63.0131 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 236000 TIME(PS) = 492.000 TEMP(K) = 299.10 PRESS = 0.0 - Etot = -15449.6076 EKtot = 3548.9602 EPtot = -18998.5678 - BOND = 23.1624 ANGLE = 22.3264 DIHED = 26.5235 - 1-4 NB = 12.4176 1-4 EEL = -665.9381 VDWAALS = 2732.5535 - EELEC = -21149.6131 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59993.3216 - Density = 0.9888 - DV/DL = -63.0131 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 237000 TIME(PS) = 494.000 TEMP(K) = 304.40 PRESS = 0.0 - Etot = -15323.8840 EKtot = 3611.8984 EPtot = -18935.7824 - BOND = 16.3645 ANGLE = 25.4310 DIHED = 32.9160 - 1-4 NB = 16.1006 1-4 EEL = -675.7323 VDWAALS = 2772.9388 - EELEC = -21123.8011 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60284.6202 - Density = 0.9841 - DV/DL = -58.0879 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 237000 TIME(PS) = 494.000 TEMP(K) = 304.40 PRESS = 0.0 - Etot = -15323.8840 EKtot = 3611.8984 EPtot = -18935.7824 - BOND = 16.3645 ANGLE = 25.4310 DIHED = 32.9160 - 1-4 NB = 16.1006 1-4 EEL = -675.7323 VDWAALS = 2772.9388 - EELEC = -21123.8011 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60284.6202 - Density = 0.9841 - DV/DL = -58.0879 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 238000 TIME(PS) = 496.000 TEMP(K) = 297.46 PRESS = 0.0 - Etot = -15541.6014 EKtot = 3529.4634 EPtot = -19071.0648 - BOND = 17.9042 ANGLE = 27.7379 DIHED = 17.3929 - 1-4 NB = 12.6126 1-4 EEL = -661.4258 VDWAALS = 2815.1859 - EELEC = -21300.4726 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60102.8178 - Density = 0.9870 - DV/DL = -60.0024 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 238000 TIME(PS) = 496.000 TEMP(K) = 297.46 PRESS = 0.0 - Etot = -15541.6014 EKtot = 3529.4634 EPtot = -19071.0648 - BOND = 17.9042 ANGLE = 27.7379 DIHED = 17.3929 - 1-4 NB = 12.6126 1-4 EEL = -661.4258 VDWAALS = 2815.1859 - EELEC = -21300.4726 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60102.8178 - Density = 0.9870 - DV/DL = -60.0024 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 239000 TIME(PS) = 498.000 TEMP(K) = 291.23 PRESS = 0.0 - Etot = -15677.5827 EKtot = 3455.5696 EPtot = -19133.1523 - BOND = 18.3617 ANGLE = 23.5899 DIHED = 28.3086 - 1-4 NB = 17.2769 1-4 EEL = -666.2630 VDWAALS = 2767.7894 - EELEC = -21322.2159 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60257.8832 - Density = 0.9845 - DV/DL = -64.2586 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 239000 TIME(PS) = 498.000 TEMP(K) = 291.23 PRESS = 0.0 - Etot = -15677.5827 EKtot = 3455.5696 EPtot = -19133.1523 - BOND = 18.3617 ANGLE = 23.5899 DIHED = 28.3086 - 1-4 NB = 17.2769 1-4 EEL = -666.2630 VDWAALS = 2767.7894 - EELEC = -21322.2159 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60257.8832 - Density = 0.9845 - DV/DL = -64.2586 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 240000 TIME(PS) = 500.000 TEMP(K) = 293.28 PRESS = 0.0 - Etot = -15584.1908 EKtot = 3479.9009 EPtot = -19064.0916 - BOND = 13.7107 ANGLE = 20.6513 DIHED = 15.9375 - 1-4 NB = 14.2747 1-4 EEL = -661.4824 VDWAALS = 2922.3594 - EELEC = -21389.5429 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60098.4494 - Density = 0.9871 - DV/DL = -57.5921 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 240000 TIME(PS) = 500.000 TEMP(K) = 293.28 PRESS = 0.0 - Etot = -15584.1908 EKtot = 3479.9009 EPtot = -19064.0916 - BOND = 13.7107 ANGLE = 20.6513 DIHED = 15.9375 - 1-4 NB = 14.2747 1-4 EEL = -661.4824 VDWAALS = 2922.3594 - EELEC = -21389.5429 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60098.4494 - Density = 0.9871 - DV/DL = -57.5921 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 241000 TIME(PS) = 502.000 TEMP(K) = 297.82 PRESS = 0.0 - Etot = -15558.9914 EKtot = 3533.8418 EPtot = -19092.8332 - BOND = 21.8532 ANGLE = 20.1484 DIHED = 23.6389 - 1-4 NB = 15.2473 1-4 EEL = -659.6736 VDWAALS = 2767.2509 - EELEC = -21281.2984 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60427.2912 - Density = 0.9817 - DV/DL = -58.1319 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 241000 TIME(PS) = 502.000 TEMP(K) = 297.82 PRESS = 0.0 - Etot = -15558.9914 EKtot = 3533.8418 EPtot = -19092.8332 - BOND = 21.8532 ANGLE = 20.1484 DIHED = 23.6389 - 1-4 NB = 15.2473 1-4 EEL = -659.6736 VDWAALS = 2767.2509 - EELEC = -21281.2984 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60427.2912 - Density = 0.9817 - DV/DL = -58.1319 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 242000 TIME(PS) = 504.000 TEMP(K) = 296.37 PRESS = 0.0 - Etot = -15517.9226 EKtot = 3516.5759 EPtot = -19034.4985 - BOND = 18.1982 ANGLE = 23.0436 DIHED = 21.6698 - 1-4 NB = 13.6620 1-4 EEL = -658.6268 VDWAALS = 2883.6150 - EELEC = -21336.0605 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60331.0654 - Density = 0.9833 - DV/DL = -52.1197 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 242000 TIME(PS) = 504.000 TEMP(K) = 296.37 PRESS = 0.0 - Etot = -15517.9226 EKtot = 3516.5759 EPtot = -19034.4985 - BOND = 18.1982 ANGLE = 23.0436 DIHED = 21.6698 - 1-4 NB = 13.6620 1-4 EEL = -658.6268 VDWAALS = 2883.6150 - EELEC = -21336.0605 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60331.0654 - Density = 0.9833 - DV/DL = -52.1197 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 243000 TIME(PS) = 506.000 TEMP(K) = 295.14 PRESS = 0.0 - Etot = -15480.4475 EKtot = 3501.9490 EPtot = -18982.3965 - BOND = 21.3760 ANGLE = 18.8056 DIHED = 21.9221 - 1-4 NB = 15.4840 1-4 EEL = -661.0496 VDWAALS = 2736.6532 - EELEC = -21135.5878 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60588.3484 - Density = 0.9791 - DV/DL = -52.3914 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 243000 TIME(PS) = 506.000 TEMP(K) = 295.14 PRESS = 0.0 - Etot = -15480.4475 EKtot = 3501.9490 EPtot = -18982.3965 - BOND = 21.3760 ANGLE = 18.8056 DIHED = 21.9221 - 1-4 NB = 15.4840 1-4 EEL = -661.0496 VDWAALS = 2736.6532 - EELEC = -21135.5878 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60588.3484 - Density = 0.9791 - DV/DL = -52.3914 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 244000 TIME(PS) = 508.000 TEMP(K) = 299.61 PRESS = 0.0 - Etot = -15402.6669 EKtot = 3555.0364 EPtot = -18957.7032 - BOND = 17.5888 ANGLE = 23.6589 DIHED = 19.6627 - 1-4 NB = 17.1531 1-4 EEL = -668.2140 VDWAALS = 2682.1540 - EELEC = -21049.7067 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60636.7797 - Density = 0.9783 - DV/DL = -62.3212 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 244000 TIME(PS) = 508.000 TEMP(K) = 299.61 PRESS = 0.0 - Etot = -15402.6669 EKtot = 3555.0364 EPtot = -18957.7032 - BOND = 17.5888 ANGLE = 23.6589 DIHED = 19.6627 - 1-4 NB = 17.1531 1-4 EEL = -668.2140 VDWAALS = 2682.1540 - EELEC = -21049.7067 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60636.7797 - Density = 0.9783 - DV/DL = -62.3212 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 245000 TIME(PS) = 510.000 TEMP(K) = 297.35 PRESS = 0.0 - Etot = -15403.5845 EKtot = 3528.2712 EPtot = -18931.8558 - BOND = 20.7880 ANGLE = 21.6074 DIHED = 22.8020 - 1-4 NB = 16.9882 1-4 EEL = -668.5604 VDWAALS = 2710.9468 - EELEC = -21056.4279 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60699.8187 - Density = 0.9773 - DV/DL = -53.8633 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 245000 TIME(PS) = 510.000 TEMP(K) = 297.35 PRESS = 0.0 - Etot = -15403.5850 EKtot = 3528.2708 EPtot = -18931.8558 - BOND = 20.7880 ANGLE = 21.6074 DIHED = 22.8020 - 1-4 NB = 16.9882 1-4 EEL = -668.5604 VDWAALS = 2710.9468 - EELEC = -21056.4279 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60699.8187 - Density = 0.9773 - DV/DL = -53.8633 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 246000 TIME(PS) = 512.000 TEMP(K) = 298.09 PRESS = 0.0 - Etot = -15495.6444 EKtot = 3536.9565 EPtot = -19032.6010 - BOND = 23.5337 ANGLE = 20.6148 DIHED = 25.0099 - 1-4 NB = 15.9453 1-4 EEL = -666.4590 VDWAALS = 2758.2756 - EELEC = -21209.5212 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59939.3067 - Density = 0.9897 - DV/DL = -60.9993 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 246000 TIME(PS) = 512.000 TEMP(K) = 298.09 PRESS = 0.0 - Etot = -15495.6444 EKtot = 3536.9565 EPtot = -19032.6010 - BOND = 23.5337 ANGLE = 20.6148 DIHED = 25.0099 - 1-4 NB = 15.9453 1-4 EEL = -666.4590 VDWAALS = 2758.2756 - EELEC = -21209.5212 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59939.3067 - Density = 0.9897 - DV/DL = -60.9993 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 247000 TIME(PS) = 514.000 TEMP(K) = 298.48 PRESS = 0.0 - Etot = -15519.7911 EKtot = 3541.5657 EPtot = -19061.3568 - BOND = 20.9203 ANGLE = 27.8151 DIHED = 27.7539 - 1-4 NB = 14.2069 1-4 EEL = -661.9524 VDWAALS = 2784.6615 - EELEC = -21274.7621 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59894.1697 - Density = 0.9905 - DV/DL = -61.9831 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 247000 TIME(PS) = 514.000 TEMP(K) = 298.48 PRESS = 0.0 - Etot = -15519.7911 EKtot = 3541.5657 EPtot = -19061.3568 - BOND = 20.9203 ANGLE = 27.8151 DIHED = 27.7539 - 1-4 NB = 14.2069 1-4 EEL = -661.9524 VDWAALS = 2784.6615 - EELEC = -21274.7621 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59894.1697 - Density = 0.9905 - DV/DL = -61.9831 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 248000 TIME(PS) = 516.000 TEMP(K) = 295.75 PRESS = 0.0 - Etot = -15498.1254 EKtot = 3509.2183 EPtot = -19007.3436 - BOND = 24.1335 ANGLE = 34.4652 DIHED = 25.0721 - 1-4 NB = 12.7585 1-4 EEL = -663.8344 VDWAALS = 2712.8893 - EELEC = -21152.8277 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.9274 - Density = 0.9843 - DV/DL = -54.9976 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 248000 TIME(PS) = 516.000 TEMP(K) = 295.75 PRESS = 0.0 - Etot = -15498.1254 EKtot = 3509.2183 EPtot = -19007.3436 - BOND = 24.1335 ANGLE = 34.4652 DIHED = 25.0721 - 1-4 NB = 12.7585 1-4 EEL = -663.8344 VDWAALS = 2712.8893 - EELEC = -21152.8277 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.9274 - Density = 0.9843 - DV/DL = -54.9976 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 249000 TIME(PS) = 518.000 TEMP(K) = 296.76 PRESS = 0.0 - Etot = -15462.5820 EKtot = 3521.2585 EPtot = -18983.8406 - BOND = 26.6494 ANGLE = 19.0306 DIHED = 24.8392 - 1-4 NB = 14.8428 1-4 EEL = -672.2159 VDWAALS = 2717.7914 - EELEC = -21114.7782 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60745.1334 - Density = 0.9766 - DV/DL = -60.9991 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 249000 TIME(PS) = 518.000 TEMP(K) = 296.76 PRESS = 0.0 - Etot = -15462.5820 EKtot = 3521.2585 EPtot = -18983.8406 - BOND = 26.6494 ANGLE = 19.0306 DIHED = 24.8392 - 1-4 NB = 14.8428 1-4 EEL = -672.2159 VDWAALS = 2717.7914 - EELEC = -21114.7782 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60745.1334 - Density = 0.9766 - DV/DL = -60.9991 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 305.16 PRESS = 0.0 - Etot = -15358.5861 EKtot = 3620.9146 EPtot = -18979.5007 - BOND = 18.4370 ANGLE = 34.3147 DIHED = 23.8959 - 1-4 NB = 17.0252 1-4 EEL = -662.3750 VDWAALS = 2746.5094 - EELEC = -21157.3078 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60775.3727 - Density = 0.9761 - DV/DL = -58.6283 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 305.16 PRESS = 0.0 - Etot = -15358.5861 EKtot = 3620.9146 EPtot = -18979.5007 - BOND = 18.4370 ANGLE = 34.3147 DIHED = 23.8959 - 1-4 NB = 17.0252 1-4 EEL = -662.3750 VDWAALS = 2746.5094 - EELEC = -21157.3078 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60775.3727 - Density = 0.9761 - DV/DL = -58.6283 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 297.78 PRESS = 0.0 - Etot = -15492.5141 EKtot = 3533.3505 EPtot = -19025.8645 - BOND = 21.2140 ANGLE = 24.0070 DIHED = 22.5479 - 1-4 NB = 15.6750 1-4 EEL = -666.1325 VDWAALS = 2775.2248 - EELEC = -21218.4007 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60278.8979 - Density = 0.9842 - DV/DL = -58.5754 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.92 PRESS = 0.0 - Etot = 89.1832 EKtot = 46.5397 EPtot = 72.2422 - BOND = 4.0506 ANGLE = 3.9481 DIHED = 3.7927 - 1-4 NB = 1.4968 1-4 EEL = 4.2816 VDWAALS = 68.4108 - EELEC = 112.1653 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 327.7620 - Density = 0.0053 - DV/DL = 3.6902 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 297.78 PRESS = 0.0 - Etot = -15492.5140 EKtot = 3533.3505 EPtot = -19025.8645 - BOND = 21.2140 ANGLE = 24.0070 DIHED = 22.5479 - 1-4 NB = 15.6750 1-4 EEL = -666.1325 VDWAALS = 2775.2248 - EELEC = -21218.4007 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60278.8979 - Density = 0.9842 - DV/DL = -58.5754 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.92 PRESS = 0.0 - Etot = 89.1832 EKtot = 46.5397 EPtot = 72.2422 - BOND = 4.0506 ANGLE = 3.9481 DIHED = 3.7927 - 1-4 NB = 1.4968 1-4 EEL = 4.2816 VDWAALS = 68.4108 - EELEC = 112.1653 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 327.7620 - Density = 0.0053 - DV/DL = 3.6902 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.92 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -57.9912 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -57.9912 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 251000 TIME(PS) = 522.000 TEMP(K) = 296.49 PRESS = 0.0 - Etot = -15510.4986 EKtot = 3518.0464 EPtot = -19028.5449 - BOND = 20.5262 ANGLE = 21.2848 DIHED = 21.8922 - 1-4 NB = 18.9922 1-4 EEL = -667.0832 VDWAALS = 2705.5895 - EELEC = -21149.7466 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60602.6650 - Density = 0.9789 - DV/DL = -56.2510 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 251000 TIME(PS) = 522.000 TEMP(K) = 296.49 PRESS = 0.0 - Etot = -15510.4986 EKtot = 3518.0464 EPtot = -19028.5449 - BOND = 20.5262 ANGLE = 21.2848 DIHED = 21.8922 - 1-4 NB = 18.9922 1-4 EEL = -667.0832 VDWAALS = 2705.5895 - EELEC = -21149.7466 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60602.6650 - Density = 0.9789 - DV/DL = -56.2510 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 252000 TIME(PS) = 524.000 TEMP(K) = 295.63 PRESS = 0.0 - Etot = -15591.7819 EKtot = 3507.7986 EPtot = -19099.5805 - BOND = 18.7725 ANGLE = 22.0615 DIHED = 19.9642 - 1-4 NB = 14.9955 1-4 EEL = -656.3556 VDWAALS = 2766.7159 - EELEC = -21285.7344 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60030.5916 - Density = 0.9882 - DV/DL = -68.6917 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 252000 TIME(PS) = 524.000 TEMP(K) = 295.63 PRESS = 0.0 - Etot = -15591.7819 EKtot = 3507.7986 EPtot = -19099.5805 - BOND = 18.7725 ANGLE = 22.0615 DIHED = 19.9642 - 1-4 NB = 14.9955 1-4 EEL = -656.3556 VDWAALS = 2766.7159 - EELEC = -21285.7344 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60030.5916 - Density = 0.9882 - DV/DL = -68.6917 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 253000 TIME(PS) = 526.000 TEMP(K) = 297.21 PRESS = 0.0 - Etot = -15524.9917 EKtot = 3526.5105 EPtot = -19051.5022 - BOND = 25.7256 ANGLE = 32.2098 DIHED = 32.5972 - 1-4 NB = 15.8085 1-4 EEL = -672.1636 VDWAALS = 2724.1680 - EELEC = -21209.8478 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60292.0319 - Density = 0.9839 - DV/DL = -58.1157 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 253000 TIME(PS) = 526.000 TEMP(K) = 297.21 PRESS = 0.0 - Etot = -15524.9917 EKtot = 3526.5105 EPtot = -19051.5022 - BOND = 25.7256 ANGLE = 32.2098 DIHED = 32.5972 - 1-4 NB = 15.8085 1-4 EEL = -672.1636 VDWAALS = 2724.1680 - EELEC = -21209.8478 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60292.0319 - Density = 0.9839 - DV/DL = -58.1157 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 254000 TIME(PS) = 528.000 TEMP(K) = 300.72 PRESS = 0.0 - Etot = -15409.3101 EKtot = 3568.2185 EPtot = -18977.5286 - BOND = 19.6197 ANGLE = 24.5561 DIHED = 22.6693 - 1-4 NB = 17.1368 1-4 EEL = -663.8051 VDWAALS = 2823.6693 - EELEC = -21221.3748 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60424.1427 - Density = 0.9818 - DV/DL = -60.9604 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 254000 TIME(PS) = 528.000 TEMP(K) = 300.72 PRESS = 0.0 - Etot = -15409.3101 EKtot = 3568.2185 EPtot = -18977.5286 - BOND = 19.6197 ANGLE = 24.5561 DIHED = 22.6693 - 1-4 NB = 17.1368 1-4 EEL = -663.8051 VDWAALS = 2823.6693 - EELEC = -21221.3748 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60424.1427 - Density = 0.9818 - DV/DL = -60.9604 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 255000 TIME(PS) = 530.000 TEMP(K) = 296.11 PRESS = 0.0 - Etot = -15534.2460 EKtot = 3513.4883 EPtot = -19047.7343 - BOND = 16.4772 ANGLE = 17.0841 DIHED = 24.8772 - 1-4 NB = 15.8301 1-4 EEL = -661.0835 VDWAALS = 2752.0705 - EELEC = -21212.9898 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60192.3031 - Density = 0.9856 - DV/DL = -54.4875 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 255000 TIME(PS) = 530.000 TEMP(K) = 296.11 PRESS = 0.0 - Etot = -15534.2460 EKtot = 3513.4883 EPtot = -19047.7343 - BOND = 16.4772 ANGLE = 17.0841 DIHED = 24.8772 - 1-4 NB = 15.8301 1-4 EEL = -661.0835 VDWAALS = 2752.0705 - EELEC = -21212.9898 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60192.3031 - Density = 0.9856 - DV/DL = -54.4875 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 256000 TIME(PS) = 532.000 TEMP(K) = 294.68 PRESS = 0.0 - Etot = -15594.2160 EKtot = 3496.5056 EPtot = -19090.7216 - BOND = 16.9310 ANGLE = 24.5155 DIHED = 29.7599 - 1-4 NB = 15.1975 1-4 EEL = -669.5242 VDWAALS = 2803.6820 - EELEC = -21311.2833 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60386.1063 - Density = 0.9824 - DV/DL = -59.9339 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 256000 TIME(PS) = 532.000 TEMP(K) = 294.68 PRESS = 0.0 - Etot = -15594.2160 EKtot = 3496.5056 EPtot = -19090.7216 - BOND = 16.9310 ANGLE = 24.5155 DIHED = 29.7599 - 1-4 NB = 15.1975 1-4 EEL = -669.5242 VDWAALS = 2803.6820 - EELEC = -21311.2833 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60386.1063 - Density = 0.9824 - DV/DL = -59.9339 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 257000 TIME(PS) = 534.000 TEMP(K) = 293.72 PRESS = 0.0 - Etot = -15585.5326 EKtot = 3485.1602 EPtot = -19070.6928 - BOND = 22.2095 ANGLE = 26.7843 DIHED = 26.7283 - 1-4 NB = 15.1322 1-4 EEL = -673.3052 VDWAALS = 2792.4330 - EELEC = -21280.6749 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60444.4698 - Density = 0.9815 - DV/DL = -62.1638 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 257000 TIME(PS) = 534.000 TEMP(K) = 293.72 PRESS = 0.0 - Etot = -15585.5326 EKtot = 3485.1602 EPtot = -19070.6928 - BOND = 22.2095 ANGLE = 26.7843 DIHED = 26.7283 - 1-4 NB = 15.1322 1-4 EEL = -673.3052 VDWAALS = 2792.4330 - EELEC = -21280.6749 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60444.4698 - Density = 0.9815 - DV/DL = -62.1638 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 258000 TIME(PS) = 536.000 TEMP(K) = 299.86 PRESS = 0.0 - Etot = -15507.5334 EKtot = 3557.9875 EPtot = -19065.5209 - BOND = 27.5575 ANGLE = 21.1738 DIHED = 29.3888 - 1-4 NB = 16.6088 1-4 EEL = -676.8173 VDWAALS = 2727.1167 - EELEC = -21210.5492 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59939.0018 - Density = 0.9897 - DV/DL = -49.4768 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 258000 TIME(PS) = 536.000 TEMP(K) = 299.86 PRESS = 0.0 - Etot = -15507.5334 EKtot = 3557.9875 EPtot = -19065.5209 - BOND = 27.5575 ANGLE = 21.1738 DIHED = 29.3888 - 1-4 NB = 16.6088 1-4 EEL = -676.8173 VDWAALS = 2727.1167 - EELEC = -21210.5492 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59939.0018 - Density = 0.9897 - DV/DL = -49.4768 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 259000 TIME(PS) = 538.000 TEMP(K) = 297.05 PRESS = 0.0 - Etot = -15531.1747 EKtot = 3524.6560 EPtot = -19055.8307 - BOND = 16.1017 ANGLE = 25.9898 DIHED = 23.7954 - 1-4 NB = 15.0066 1-4 EEL = -666.5005 VDWAALS = 2727.7838 - EELEC = -21198.0076 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60228.0513 - Density = 0.9850 - DV/DL = -54.0855 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 259000 TIME(PS) = 538.000 TEMP(K) = 297.05 PRESS = 0.0 - Etot = -15531.1747 EKtot = 3524.6560 EPtot = -19055.8307 - BOND = 16.1017 ANGLE = 25.9898 DIHED = 23.7954 - 1-4 NB = 15.0066 1-4 EEL = -666.5005 VDWAALS = 2727.7838 - EELEC = -21198.0076 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60228.0513 - Density = 0.9850 - DV/DL = -54.0855 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 260000 TIME(PS) = 540.000 TEMP(K) = 299.75 PRESS = 0.0 - Etot = -15568.2926 EKtot = 3556.6309 EPtot = -19124.9235 - BOND = 24.7598 ANGLE = 24.5529 DIHED = 15.5920 - 1-4 NB = 14.4992 1-4 EEL = -666.4127 VDWAALS = 2726.5591 - EELEC = -21264.4738 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59857.5721 - Density = 0.9911 - DV/DL = -54.9054 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 260000 TIME(PS) = 540.000 TEMP(K) = 299.75 PRESS = 0.0 - Etot = -15568.2926 EKtot = 3556.6309 EPtot = -19124.9235 - BOND = 24.7598 ANGLE = 24.5529 DIHED = 15.5920 - 1-4 NB = 14.4992 1-4 EEL = -666.4127 VDWAALS = 2726.5591 - EELEC = -21264.4738 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59857.5721 - Density = 0.9911 - DV/DL = -54.9054 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 261000 TIME(PS) = 542.000 TEMP(K) = 300.04 PRESS = 0.0 - Etot = -15444.4686 EKtot = 3560.1499 EPtot = -19004.6185 - BOND = 23.0031 ANGLE = 20.5558 DIHED = 26.3117 - 1-4 NB = 15.9718 1-4 EEL = -667.4708 VDWAALS = 2801.7573 - EELEC = -21224.7474 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60066.9691 - Density = 0.9876 - DV/DL = -57.6510 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 261000 TIME(PS) = 542.000 TEMP(K) = 300.04 PRESS = 0.0 - Etot = -15444.4686 EKtot = 3560.1499 EPtot = -19004.6185 - BOND = 23.0031 ANGLE = 20.5558 DIHED = 26.3117 - 1-4 NB = 15.9718 1-4 EEL = -667.4708 VDWAALS = 2801.7573 - EELEC = -21224.7474 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60066.9691 - Density = 0.9876 - DV/DL = -57.6510 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 262000 TIME(PS) = 544.000 TEMP(K) = 296.50 PRESS = 0.0 - Etot = -15452.8462 EKtot = 3518.1147 EPtot = -18970.9609 - BOND = 25.3217 ANGLE = 19.9531 DIHED = 26.6692 - 1-4 NB = 16.8475 1-4 EEL = -668.1305 VDWAALS = 2870.8826 - EELEC = -21262.5046 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60030.4827 - Density = 0.9882 - DV/DL = -61.5582 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 262000 TIME(PS) = 544.000 TEMP(K) = 296.50 PRESS = 0.0 - Etot = -15452.8462 EKtot = 3518.1147 EPtot = -18970.9609 - BOND = 25.3217 ANGLE = 19.9531 DIHED = 26.6692 - 1-4 NB = 16.8475 1-4 EEL = -668.1305 VDWAALS = 2870.8826 - EELEC = -21262.5046 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60030.4827 - Density = 0.9882 - DV/DL = -61.5582 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 263000 TIME(PS) = 546.000 TEMP(K) = 304.13 PRESS = 0.0 - Etot = -15470.4696 EKtot = 3608.6187 EPtot = -19079.0882 - BOND = 26.9711 ANGLE = 22.7415 DIHED = 27.1076 - 1-4 NB = 15.6297 1-4 EEL = -669.8231 VDWAALS = 2919.0738 - EELEC = -21420.7888 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59677.9317 - Density = 0.9941 - DV/DL = -59.3796 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 263000 TIME(PS) = 546.000 TEMP(K) = 304.13 PRESS = 0.0 - Etot = -15470.4696 EKtot = 3608.6187 EPtot = -19079.0882 - BOND = 26.9711 ANGLE = 22.7415 DIHED = 27.1076 - 1-4 NB = 15.6297 1-4 EEL = -669.8231 VDWAALS = 2919.0738 - EELEC = -21420.7888 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59677.9317 - Density = 0.9941 - DV/DL = -59.3796 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 264000 TIME(PS) = 548.000 TEMP(K) = 296.39 PRESS = 0.0 - Etot = -15468.1403 EKtot = 3516.7822 EPtot = -18984.9225 - BOND = 29.5430 ANGLE = 26.9236 DIHED = 25.0557 - 1-4 NB = 17.1284 1-4 EEL = -666.6145 VDWAALS = 2739.2949 - EELEC = -21156.2536 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60358.3641 - Density = 0.9829 - DV/DL = -60.3020 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 264000 TIME(PS) = 548.000 TEMP(K) = 296.39 PRESS = 0.0 - Etot = -15468.1403 EKtot = 3516.7822 EPtot = -18984.9225 - BOND = 29.5430 ANGLE = 26.9236 DIHED = 25.0557 - 1-4 NB = 17.1284 1-4 EEL = -666.6145 VDWAALS = 2739.2949 - EELEC = -21156.2536 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60358.3641 - Density = 0.9829 - DV/DL = -60.3020 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 265000 TIME(PS) = 550.000 TEMP(K) = 303.51 PRESS = 0.0 - Etot = -15320.9873 EKtot = 3601.3345 EPtot = -18922.3218 - BOND = 36.3142 ANGLE = 21.3734 DIHED = 19.7597 - 1-4 NB = 14.4444 1-4 EEL = -659.0270 VDWAALS = 2857.6213 - EELEC = -21212.8077 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60454.3934 - Density = 0.9813 - DV/DL = -53.7430 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 265000 TIME(PS) = 550.000 TEMP(K) = 303.51 PRESS = 0.0 - Etot = -15320.9873 EKtot = 3601.3345 EPtot = -18922.3218 - BOND = 36.3142 ANGLE = 21.3734 DIHED = 19.7597 - 1-4 NB = 14.4444 1-4 EEL = -659.0270 VDWAALS = 2857.6213 - EELEC = -21212.8077 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60454.3934 - Density = 0.9813 - DV/DL = -53.7430 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 266000 TIME(PS) = 552.000 TEMP(K) = 293.28 PRESS = 0.0 - Etot = -15545.6234 EKtot = 3479.8647 EPtot = -19025.4882 - BOND = 20.2632 ANGLE = 21.9097 DIHED = 20.0796 - 1-4 NB = 16.4788 1-4 EEL = -668.0034 VDWAALS = 2857.7081 - EELEC = -21293.9242 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60270.6328 - Density = 0.9843 - DV/DL = -56.8244 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 266000 TIME(PS) = 552.000 TEMP(K) = 293.28 PRESS = 0.0 - Etot = -15545.6234 EKtot = 3479.8647 EPtot = -19025.4882 - BOND = 20.2632 ANGLE = 21.9097 DIHED = 20.0796 - 1-4 NB = 16.4788 1-4 EEL = -668.0034 VDWAALS = 2857.7081 - EELEC = -21293.9242 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60270.6328 - Density = 0.9843 - DV/DL = -56.8244 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 267000 TIME(PS) = 554.000 TEMP(K) = 293.77 PRESS = 0.0 - Etot = -15513.8359 EKtot = 3485.6860 EPtot = -18999.5219 - BOND = 21.3177 ANGLE = 23.1576 DIHED = 25.6750 - 1-4 NB = 16.2937 1-4 EEL = -671.8089 VDWAALS = 2796.9483 - EELEC = -21211.1053 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60087.3792 - Density = 0.9873 - DV/DL = -55.2105 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 267000 TIME(PS) = 554.000 TEMP(K) = 293.77 PRESS = 0.0 - Etot = -15513.8359 EKtot = 3485.6860 EPtot = -18999.5219 - BOND = 21.3177 ANGLE = 23.1576 DIHED = 25.6750 - 1-4 NB = 16.2937 1-4 EEL = -671.8089 VDWAALS = 2796.9483 - EELEC = -21211.1053 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60087.3792 - Density = 0.9873 - DV/DL = -55.2105 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 268000 TIME(PS) = 556.000 TEMP(K) = 298.90 PRESS = 0.0 - Etot = -15581.3873 EKtot = 3546.6260 EPtot = -19128.0133 - BOND = 19.9466 ANGLE = 20.7887 DIHED = 26.4814 - 1-4 NB = 16.1254 1-4 EEL = -667.3567 VDWAALS = 2910.7199 - EELEC = -21454.7186 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59890.9123 - Density = 0.9905 - DV/DL = -57.4223 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 268000 TIME(PS) = 556.000 TEMP(K) = 298.90 PRESS = 0.0 - Etot = -15581.3873 EKtot = 3546.6260 EPtot = -19128.0133 - BOND = 19.9466 ANGLE = 20.7887 DIHED = 26.4814 - 1-4 NB = 16.1254 1-4 EEL = -667.3567 VDWAALS = 2910.7199 - EELEC = -21454.7186 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59890.9123 - Density = 0.9905 - DV/DL = -57.4223 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 269000 TIME(PS) = 558.000 TEMP(K) = 296.76 PRESS = 0.0 - Etot = -15545.9679 EKtot = 3521.2034 EPtot = -19067.1713 - BOND = 31.6207 ANGLE = 23.4686 DIHED = 23.4034 - 1-4 NB = 16.9369 1-4 EEL = -663.8225 VDWAALS = 2698.5890 - EELEC = -21197.3673 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59587.6354 - Density = 0.9956 - DV/DL = -58.5865 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 269000 TIME(PS) = 558.000 TEMP(K) = 296.76 PRESS = 0.0 - Etot = -15545.9679 EKtot = 3521.2034 EPtot = -19067.1713 - BOND = 31.6207 ANGLE = 23.4686 DIHED = 23.4034 - 1-4 NB = 16.9369 1-4 EEL = -663.8225 VDWAALS = 2698.5890 - EELEC = -21197.3673 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59587.6354 - Density = 0.9956 - DV/DL = -58.5865 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.11091 - -| TI region 1 - - - NSTEP = 270000 TIME(PS) = 560.000 TEMP(K) = 297.12 PRESS = 0.0 - Etot = -15409.3214 EKtot = 3525.5430 EPtot = -18934.8644 - BOND = 19.7381 ANGLE = 25.9247 DIHED = 20.5047 - 1-4 NB = 15.2181 1-4 EEL = -662.5657 VDWAALS = 2816.8236 - EELEC = -21170.5079 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59924.0824 - Density = 0.9900 - DV/DL = -56.5514 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 270000 TIME(PS) = 560.000 TEMP(K) = 297.12 PRESS = 0.0 - Etot = -15409.3214 EKtot = 3525.5430 EPtot = -18934.8644 - BOND = 19.7381 ANGLE = 25.9247 DIHED = 20.5047 - 1-4 NB = 15.2181 1-4 EEL = -662.5657 VDWAALS = 2816.8236 - EELEC = -21170.5079 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59924.0824 - Density = 0.9900 - DV/DL = -56.5514 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 271000 TIME(PS) = 562.000 TEMP(K) = 297.29 PRESS = 0.0 - Etot = -15448.6694 EKtot = 3527.4976 EPtot = -18976.1670 - BOND = 22.0031 ANGLE = 24.7059 DIHED = 25.9729 - 1-4 NB = 14.3300 1-4 EEL = -668.1505 VDWAALS = 2755.5226 - EELEC = -21150.5508 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60170.3430 - Density = 0.9859 - DV/DL = -58.8379 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 271000 TIME(PS) = 562.000 TEMP(K) = 297.29 PRESS = 0.0 - Etot = -15448.6694 EKtot = 3527.4976 EPtot = -18976.1670 - BOND = 22.0031 ANGLE = 24.7059 DIHED = 25.9729 - 1-4 NB = 14.3300 1-4 EEL = -668.1505 VDWAALS = 2755.5226 - EELEC = -21150.5508 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60170.3430 - Density = 0.9859 - DV/DL = -58.8379 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 272000 TIME(PS) = 564.000 TEMP(K) = 302.40 PRESS = 0.0 - Etot = -15361.9897 EKtot = 3588.1455 EPtot = -18950.1352 - BOND = 18.8821 ANGLE = 30.7368 DIHED = 20.8507 - 1-4 NB = 13.2787 1-4 EEL = -661.9245 VDWAALS = 2602.6635 - EELEC = -20974.6226 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60678.1137 - Density = 0.9777 - DV/DL = -60.4050 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 272000 TIME(PS) = 564.000 TEMP(K) = 302.40 PRESS = 0.0 - Etot = -15361.9897 EKtot = 3588.1455 EPtot = -18950.1352 - BOND = 18.8821 ANGLE = 30.7368 DIHED = 20.8507 - 1-4 NB = 13.2787 1-4 EEL = -661.9245 VDWAALS = 2602.6635 - EELEC = -20974.6226 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60678.1137 - Density = 0.9777 - DV/DL = -60.4050 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 273000 TIME(PS) = 566.000 TEMP(K) = 296.69 PRESS = 0.0 - Etot = -15438.0408 EKtot = 3520.4312 EPtot = -18958.4720 - BOND = 19.0459 ANGLE = 27.9680 DIHED = 16.8830 - 1-4 NB = 16.6578 1-4 EEL = -662.3531 VDWAALS = 2666.3912 - EELEC = -21043.0648 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60087.3247 - Density = 0.9873 - DV/DL = -61.1394 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 273000 TIME(PS) = 566.000 TEMP(K) = 296.69 PRESS = 0.0 - Etot = -15438.0408 EKtot = 3520.4312 EPtot = -18958.4720 - BOND = 19.0459 ANGLE = 27.9680 DIHED = 16.8830 - 1-4 NB = 16.6578 1-4 EEL = -662.3531 VDWAALS = 2666.3912 - EELEC = -21043.0648 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60087.3247 - Density = 0.9873 - DV/DL = -61.1394 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 274000 TIME(PS) = 568.000 TEMP(K) = 301.05 PRESS = 0.0 - Etot = -15520.9179 EKtot = 3572.1335 EPtot = -19093.0515 - BOND = 24.2117 ANGLE = 22.1187 DIHED = 23.6871 - 1-4 NB = 14.3615 1-4 EEL = -660.5638 VDWAALS = 2843.1291 - EELEC = -21359.9958 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59882.9657 - Density = 0.9907 - DV/DL = -60.6600 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 274000 TIME(PS) = 568.000 TEMP(K) = 301.05 PRESS = 0.0 - Etot = -15520.9179 EKtot = 3572.1335 EPtot = -19093.0515 - BOND = 24.2117 ANGLE = 22.1187 DIHED = 23.6871 - 1-4 NB = 14.3615 1-4 EEL = -660.5638 VDWAALS = 2843.1291 - EELEC = -21359.9958 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59882.9657 - Density = 0.9907 - DV/DL = -60.6600 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 275000 TIME(PS) = 570.000 TEMP(K) = 295.07 PRESS = 0.0 - Etot = -15553.0571 EKtot = 3501.1804 EPtot = -19054.2375 - BOND = 22.2141 ANGLE = 16.5877 DIHED = 22.3977 - 1-4 NB = 13.4161 1-4 EEL = -659.8190 VDWAALS = 2736.0316 - EELEC = -21205.0657 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59368.3894 - Density = 0.9992 - DV/DL = -64.2908 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 275000 TIME(PS) = 570.000 TEMP(K) = 295.07 PRESS = 0.0 - Etot = -15553.0571 EKtot = 3501.1804 EPtot = -19054.2375 - BOND = 22.2141 ANGLE = 16.5877 DIHED = 22.3977 - 1-4 NB = 13.4161 1-4 EEL = -659.8190 VDWAALS = 2736.0316 - EELEC = -21205.0657 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59368.3894 - Density = 0.9992 - DV/DL = -64.2908 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 276000 TIME(PS) = 572.000 TEMP(K) = 305.69 PRESS = 0.0 - Etot = -15336.7261 EKtot = 3627.2053 EPtot = -18963.9315 - BOND = 18.4217 ANGLE = 21.4152 DIHED = 17.7060 - 1-4 NB = 14.7244 1-4 EEL = -660.8762 VDWAALS = 2723.0620 - EELEC = -21098.3845 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59331.6288 - Density = 0.9999 - DV/DL = -67.1404 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 276000 TIME(PS) = 572.000 TEMP(K) = 305.69 PRESS = 0.0 - Etot = -15336.7261 EKtot = 3627.2053 EPtot = -18963.9315 - BOND = 18.4217 ANGLE = 21.4152 DIHED = 17.7060 - 1-4 NB = 14.7244 1-4 EEL = -660.8762 VDWAALS = 2723.0620 - EELEC = -21098.3845 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59331.6288 - Density = 0.9999 - DV/DL = -67.1404 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 277000 TIME(PS) = 574.000 TEMP(K) = 294.28 PRESS = 0.0 - Etot = -15492.0082 EKtot = 3491.7871 EPtot = -18983.7953 - BOND = 24.6018 ANGLE = 26.8857 DIHED = 23.6460 - 1-4 NB = 12.5131 1-4 EEL = -657.9480 VDWAALS = 2767.8673 - EELEC = -21181.3613 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59922.0059 - Density = 0.9900 - DV/DL = -60.1888 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 277000 TIME(PS) = 574.000 TEMP(K) = 294.28 PRESS = 0.0 - Etot = -15492.0082 EKtot = 3491.7871 EPtot = -18983.7953 - BOND = 24.6018 ANGLE = 26.8857 DIHED = 23.6460 - 1-4 NB = 12.5131 1-4 EEL = -657.9480 VDWAALS = 2767.8673 - EELEC = -21181.3613 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59922.0059 - Density = 0.9900 - DV/DL = -60.1888 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 278000 TIME(PS) = 576.000 TEMP(K) = 301.12 PRESS = 0.0 - Etot = -15363.9040 EKtot = 3573.0010 EPtot = -18936.9050 - BOND = 21.9435 ANGLE = 22.8961 DIHED = 25.2258 - 1-4 NB = 18.2155 1-4 EEL = -667.3394 VDWAALS = 2802.5089 - EELEC = -21160.3554 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60170.8902 - Density = 0.9859 - DV/DL = -62.3662 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 278000 TIME(PS) = 576.000 TEMP(K) = 301.12 PRESS = 0.0 - Etot = -15363.9040 EKtot = 3573.0010 EPtot = -18936.9050 - BOND = 21.9435 ANGLE = 22.8961 DIHED = 25.2258 - 1-4 NB = 18.2155 1-4 EEL = -667.3394 VDWAALS = 2802.5089 - EELEC = -21160.3554 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60170.8902 - Density = 0.9859 - DV/DL = -62.3662 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 279000 TIME(PS) = 578.000 TEMP(K) = 294.56 PRESS = 0.0 - Etot = -15533.3609 EKtot = 3495.0781 EPtot = -19028.4391 - BOND = 21.8535 ANGLE = 27.3499 DIHED = 21.9518 - 1-4 NB = 16.4541 1-4 EEL = -663.4056 VDWAALS = 2713.5020 - EELEC = -21166.1447 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59861.6780 - Density = 0.9910 - DV/DL = -54.6186 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 279000 TIME(PS) = 578.000 TEMP(K) = 294.56 PRESS = 0.0 - Etot = -15533.3609 EKtot = 3495.0781 EPtot = -19028.4391 - BOND = 21.8535 ANGLE = 27.3499 DIHED = 21.9518 - 1-4 NB = 16.4541 1-4 EEL = -663.4056 VDWAALS = 2713.5020 - EELEC = -21166.1447 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59861.6780 - Density = 0.9910 - DV/DL = -54.6186 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.16811 - -| TI region 1 - - - NSTEP = 280000 TIME(PS) = 580.000 TEMP(K) = 296.60 PRESS = 0.0 - Etot = -15550.0970 EKtot = 3519.3215 EPtot = -19069.4185 - BOND = 20.4964 ANGLE = 23.4803 DIHED = 19.6489 - 1-4 NB = 17.0247 1-4 EEL = -672.8316 VDWAALS = 2794.8194 - EELEC = -21272.0565 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60226.0312 - Density = 0.9850 - DV/DL = -55.5225 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 280000 TIME(PS) = 580.000 TEMP(K) = 296.60 PRESS = 0.0 - Etot = -15550.0970 EKtot = 3519.3215 EPtot = -19069.4185 - BOND = 20.4964 ANGLE = 23.4803 DIHED = 19.6489 - 1-4 NB = 17.0247 1-4 EEL = -672.8316 VDWAALS = 2794.8194 - EELEC = -21272.0565 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60226.0312 - Density = 0.9850 - DV/DL = -55.5225 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 281000 TIME(PS) = 582.000 TEMP(K) = 298.39 PRESS = 0.0 - Etot = -15546.9857 EKtot = 3540.5183 EPtot = -19087.5040 - BOND = 30.3518 ANGLE = 19.3643 DIHED = 26.8779 - 1-4 NB = 15.2290 1-4 EEL = -661.6680 VDWAALS = 2822.0194 - EELEC = -21339.6785 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59882.2640 - Density = 0.9907 - DV/DL = -58.7205 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 281000 TIME(PS) = 582.000 TEMP(K) = 298.39 PRESS = 0.0 - Etot = -15546.9857 EKtot = 3540.5183 EPtot = -19087.5040 - BOND = 30.3518 ANGLE = 19.3643 DIHED = 26.8779 - 1-4 NB = 15.2290 1-4 EEL = -661.6680 VDWAALS = 2822.0194 - EELEC = -21339.6785 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59882.2640 - Density = 0.9907 - DV/DL = -58.7205 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 282000 TIME(PS) = 584.000 TEMP(K) = 293.55 PRESS = 0.0 - Etot = -15434.4711 EKtot = 3483.0781 EPtot = -18917.5492 - BOND = 21.9342 ANGLE = 20.6497 DIHED = 21.5745 - 1-4 NB = 15.7710 1-4 EEL = -666.3227 VDWAALS = 2795.3037 - EELEC = -21126.4597 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60291.3717 - Density = 0.9839 - DV/DL = -67.2007 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 282000 TIME(PS) = 584.000 TEMP(K) = 293.55 PRESS = 0.0 - Etot = -15434.4711 EKtot = 3483.0781 EPtot = -18917.5492 - BOND = 21.9342 ANGLE = 20.6497 DIHED = 21.5745 - 1-4 NB = 15.7710 1-4 EEL = -666.3227 VDWAALS = 2795.3037 - EELEC = -21126.4597 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60291.3717 - Density = 0.9839 - DV/DL = -67.2007 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 283000 TIME(PS) = 586.000 TEMP(K) = 297.99 PRESS = 0.0 - Etot = -15545.5065 EKtot = 3535.7559 EPtot = -19081.2623 - BOND = 21.7053 ANGLE = 17.0323 DIHED = 19.8111 - 1-4 NB = 16.3932 1-4 EEL = -669.6775 VDWAALS = 2713.4058 - EELEC = -21199.9325 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59820.0601 - Density = 0.9917 - DV/DL = -59.9084 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 283000 TIME(PS) = 586.000 TEMP(K) = 297.99 PRESS = 0.0 - Etot = -15545.5065 EKtot = 3535.7559 EPtot = -19081.2623 - BOND = 21.7053 ANGLE = 17.0323 DIHED = 19.8111 - 1-4 NB = 16.3932 1-4 EEL = -669.6775 VDWAALS = 2713.4058 - EELEC = -21199.9325 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59820.0601 - Density = 0.9917 - DV/DL = -59.9084 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 284000 TIME(PS) = 588.000 TEMP(K) = 302.10 PRESS = 0.0 - Etot = -15441.4075 EKtot = 3584.5596 EPtot = -19025.9671 - BOND = 17.4431 ANGLE = 24.9269 DIHED = 19.4419 - 1-4 NB = 13.7082 1-4 EEL = -662.8654 VDWAALS = 2769.7410 - EELEC = -21208.3628 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59579.9725 - Density = 0.9957 - DV/DL = -62.0842 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 284000 TIME(PS) = 588.000 TEMP(K) = 302.10 PRESS = 0.0 - Etot = -15441.4075 EKtot = 3584.5596 EPtot = -19025.9671 - BOND = 17.4431 ANGLE = 24.9269 DIHED = 19.4419 - 1-4 NB = 13.7082 1-4 EEL = -662.8654 VDWAALS = 2769.7410 - EELEC = -21208.3628 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59579.9725 - Density = 0.9957 - DV/DL = -62.0842 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 285000 TIME(PS) = 590.000 TEMP(K) = 299.76 PRESS = 0.0 - Etot = -15488.2562 EKtot = 3556.8384 EPtot = -19045.0946 - BOND = 18.6616 ANGLE = 21.5983 DIHED = 24.7026 - 1-4 NB = 14.7415 1-4 EEL = -665.8415 VDWAALS = 2786.1658 - EELEC = -21245.1230 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59711.4250 - Density = 0.9935 - DV/DL = -62.8008 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 285000 TIME(PS) = 590.000 TEMP(K) = 299.76 PRESS = 0.0 - Etot = -15488.2562 EKtot = 3556.8384 EPtot = -19045.0946 - BOND = 18.6616 ANGLE = 21.5983 DIHED = 24.7026 - 1-4 NB = 14.7415 1-4 EEL = -665.8415 VDWAALS = 2786.1658 - EELEC = -21245.1230 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59711.4250 - Density = 0.9935 - DV/DL = -62.8008 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 286000 TIME(PS) = 592.000 TEMP(K) = 294.18 PRESS = 0.0 - Etot = -15656.3197 EKtot = 3490.6035 EPtot = -19146.9233 - BOND = 27.4008 ANGLE = 25.5447 DIHED = 20.4548 - 1-4 NB = 15.4351 1-4 EEL = -663.3131 VDWAALS = 2861.8005 - EELEC = -21434.2460 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59693.6442 - Density = 0.9938 - DV/DL = -60.4634 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 286000 TIME(PS) = 592.000 TEMP(K) = 294.18 PRESS = 0.0 - Etot = -15656.3197 EKtot = 3490.6035 EPtot = -19146.9233 - BOND = 27.4008 ANGLE = 25.5447 DIHED = 20.4548 - 1-4 NB = 15.4351 1-4 EEL = -663.3131 VDWAALS = 2861.8005 - EELEC = -21434.2460 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59693.6442 - Density = 0.9938 - DV/DL = -60.4634 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 287000 TIME(PS) = 594.000 TEMP(K) = 296.20 PRESS = 0.0 - Etot = -15431.1806 EKtot = 3514.5293 EPtot = -18945.7099 - BOND = 11.3425 ANGLE = 19.1259 DIHED = 25.9640 - 1-4 NB = 16.4503 1-4 EEL = -665.9038 VDWAALS = 2758.7133 - EELEC = -21111.4021 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60059.2992 - Density = 0.9877 - DV/DL = -55.7594 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 287000 TIME(PS) = 594.000 TEMP(K) = 296.20 PRESS = 0.0 - Etot = -15431.1806 EKtot = 3514.5293 EPtot = -18945.7099 - BOND = 11.3425 ANGLE = 19.1259 DIHED = 25.9640 - 1-4 NB = 16.4503 1-4 EEL = -665.9038 VDWAALS = 2758.7133 - EELEC = -21111.4021 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60059.2992 - Density = 0.9877 - DV/DL = -55.7594 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 288000 TIME(PS) = 596.000 TEMP(K) = 298.62 PRESS = 0.0 - Etot = -15386.6965 EKtot = 3543.2578 EPtot = -18929.9543 - BOND = 22.3863 ANGLE = 22.2962 DIHED = 24.2202 - 1-4 NB = 15.3671 1-4 EEL = -658.5980 VDWAALS = 2682.0931 - EELEC = -21037.7192 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60781.2767 - Density = 0.9760 - DV/DL = -65.8991 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 288000 TIME(PS) = 596.000 TEMP(K) = 298.62 PRESS = 0.0 - Etot = -15386.6965 EKtot = 3543.2578 EPtot = -18929.9543 - BOND = 22.3863 ANGLE = 22.2962 DIHED = 24.2202 - 1-4 NB = 15.3671 1-4 EEL = -658.5980 VDWAALS = 2682.0931 - EELEC = -21037.7192 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60781.2767 - Density = 0.9760 - DV/DL = -65.8991 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 289000 TIME(PS) = 598.000 TEMP(K) = 299.96 PRESS = 0.0 - Etot = -15441.5507 EKtot = 3559.1941 EPtot = -19000.7448 - BOND = 29.8027 ANGLE = 23.7329 DIHED = 20.3382 - 1-4 NB = 15.2069 1-4 EEL = -663.7775 VDWAALS = 2818.7462 - EELEC = -21244.7942 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60380.1339 - Density = 0.9825 - DV/DL = -61.3310 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 289000 TIME(PS) = 598.000 TEMP(K) = 299.96 PRESS = 0.0 - Etot = -15441.5507 EKtot = 3559.1941 EPtot = -19000.7448 - BOND = 29.8027 ANGLE = 23.7329 DIHED = 20.3382 - 1-4 NB = 15.2069 1-4 EEL = -663.7775 VDWAALS = 2818.7462 - EELEC = -21244.7942 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60380.1339 - Density = 0.9825 - DV/DL = -61.3310 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 290000 TIME(PS) = 600.000 TEMP(K) = 297.95 PRESS = 0.0 - Etot = -15494.8076 EKtot = 3535.3772 EPtot = -19030.1848 - BOND = 21.3259 ANGLE = 21.3613 DIHED = 25.7337 - 1-4 NB = 15.4121 1-4 EEL = -658.5681 VDWAALS = 2846.4538 - EELEC = -21301.9035 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60444.9002 - Density = 0.9814 - DV/DL = -56.6693 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 290000 TIME(PS) = 600.000 TEMP(K) = 297.95 PRESS = 0.0 - Etot = -15494.8076 EKtot = 3535.3772 EPtot = -19030.1848 - BOND = 21.3259 ANGLE = 21.3613 DIHED = 25.7337 - 1-4 NB = 15.4121 1-4 EEL = -658.5681 VDWAALS = 2846.4538 - EELEC = -21301.9035 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60444.9002 - Density = 0.9814 - DV/DL = -56.6693 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 291000 TIME(PS) = 602.000 TEMP(K) = 298.23 PRESS = 0.0 - Etot = -15394.8987 EKtot = 3538.6292 EPtot = -18933.5278 - BOND = 28.5696 ANGLE = 27.0817 DIHED = 21.5842 - 1-4 NB = 19.6193 1-4 EEL = -670.5670 VDWAALS = 2864.9764 - EELEC = -21224.7921 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60407.4028 - Density = 0.9821 - DV/DL = -50.4915 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 291000 TIME(PS) = 602.000 TEMP(K) = 298.23 PRESS = 0.0 - Etot = -15394.8987 EKtot = 3538.6292 EPtot = -18933.5278 - BOND = 28.5696 ANGLE = 27.0817 DIHED = 21.5842 - 1-4 NB = 19.6193 1-4 EEL = -670.5670 VDWAALS = 2864.9764 - EELEC = -21224.7921 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60407.4028 - Density = 0.9821 - DV/DL = -50.4915 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 292000 TIME(PS) = 604.000 TEMP(K) = 299.10 PRESS = 0.0 - Etot = -15435.4738 EKtot = 3548.9788 EPtot = -18984.4526 - BOND = 23.4829 ANGLE = 15.9547 DIHED = 25.8368 - 1-4 NB = 15.5708 1-4 EEL = -663.6141 VDWAALS = 2701.9693 - EELEC = -21103.6530 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60778.6798 - Density = 0.9761 - DV/DL = -54.9961 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 292000 TIME(PS) = 604.000 TEMP(K) = 299.10 PRESS = 0.0 - Etot = -15435.4738 EKtot = 3548.9788 EPtot = -18984.4526 - BOND = 23.4829 ANGLE = 15.9547 DIHED = 25.8368 - 1-4 NB = 15.5708 1-4 EEL = -663.6141 VDWAALS = 2701.9693 - EELEC = -21103.6530 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60778.6798 - Density = 0.9761 - DV/DL = -54.9961 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 293000 TIME(PS) = 606.000 TEMP(K) = 298.37 PRESS = 0.0 - Etot = -15435.7329 EKtot = 3540.3738 EPtot = -18976.1066 - BOND = 23.5210 ANGLE = 19.6739 DIHED = 28.4805 - 1-4 NB = 15.5650 1-4 EEL = -671.3733 VDWAALS = 2786.4870 - EELEC = -21178.4607 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60022.3274 - Density = 0.9884 - DV/DL = -63.2378 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 293000 TIME(PS) = 606.000 TEMP(K) = 298.37 PRESS = 0.0 - Etot = -15435.7329 EKtot = 3540.3738 EPtot = -18976.1066 - BOND = 23.5210 ANGLE = 19.6739 DIHED = 28.4805 - 1-4 NB = 15.5650 1-4 EEL = -671.3733 VDWAALS = 2786.4870 - EELEC = -21178.4607 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60022.3274 - Density = 0.9884 - DV/DL = -63.2378 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 294000 TIME(PS) = 608.000 TEMP(K) = 294.06 PRESS = 0.0 - Etot = -15557.4871 EKtot = 3489.1646 EPtot = -19046.6516 - BOND = 27.1957 ANGLE = 25.9958 DIHED = 23.9549 - 1-4 NB = 14.1895 1-4 EEL = -671.1793 VDWAALS = 2725.0741 - EELEC = -21191.8822 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60320.7497 - Density = 0.9835 - DV/DL = -52.6956 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 294000 TIME(PS) = 608.000 TEMP(K) = 294.06 PRESS = 0.0 - Etot = -15557.4871 EKtot = 3489.1646 EPtot = -19046.6516 - BOND = 27.1957 ANGLE = 25.9958 DIHED = 23.9549 - 1-4 NB = 14.1895 1-4 EEL = -671.1793 VDWAALS = 2725.0741 - EELEC = -21191.8822 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60320.7497 - Density = 0.9835 - DV/DL = -52.6956 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 295000 TIME(PS) = 610.000 TEMP(K) = 291.47 PRESS = 0.0 - Etot = -15593.7543 EKtot = 3458.3984 EPtot = -19052.1528 - BOND = 17.8907 ANGLE = 20.1861 DIHED = 27.6703 - 1-4 NB = 14.7196 1-4 EEL = -666.7458 VDWAALS = 2740.8091 - EELEC = -21206.6828 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60062.7065 - Density = 0.9877 - DV/DL = -59.4005 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 295000 TIME(PS) = 610.000 TEMP(K) = 291.47 PRESS = 0.0 - Etot = -15593.7543 EKtot = 3458.3984 EPtot = -19052.1528 - BOND = 17.8907 ANGLE = 20.1861 DIHED = 27.6703 - 1-4 NB = 14.7196 1-4 EEL = -666.7458 VDWAALS = 2740.8091 - EELEC = -21206.6828 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60062.7065 - Density = 0.9877 - DV/DL = -59.4005 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 296000 TIME(PS) = 612.000 TEMP(K) = 301.35 PRESS = 0.0 - Etot = -15450.4724 EKtot = 3575.6572 EPtot = -19026.1296 - BOND = 16.4314 ANGLE = 18.6812 DIHED = 26.0541 - 1-4 NB = 16.8445 1-4 EEL = -672.9048 VDWAALS = 2654.2099 - EELEC = -21085.4459 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60024.6456 - Density = 0.9883 - DV/DL = -57.6201 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 296000 TIME(PS) = 612.000 TEMP(K) = 301.35 PRESS = 0.0 - Etot = -15450.4724 EKtot = 3575.6572 EPtot = -19026.1296 - BOND = 16.4314 ANGLE = 18.6812 DIHED = 26.0541 - 1-4 NB = 16.8445 1-4 EEL = -672.9048 VDWAALS = 2654.2099 - EELEC = -21085.4459 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60024.6456 - Density = 0.9883 - DV/DL = -57.6201 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 297000 TIME(PS) = 614.000 TEMP(K) = 300.76 PRESS = 0.0 - Etot = -15320.0503 EKtot = 3568.6321 EPtot = -18888.6824 - BOND = 34.4310 ANGLE = 21.3154 DIHED = 23.9681 - 1-4 NB = 15.4906 1-4 EEL = -670.7296 VDWAALS = 2711.8715 - EELEC = -21025.0294 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60028.4107 - Density = 0.9883 - DV/DL = -58.5148 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 297000 TIME(PS) = 614.000 TEMP(K) = 300.76 PRESS = 0.0 - Etot = -15320.0503 EKtot = 3568.6321 EPtot = -18888.6824 - BOND = 34.4310 ANGLE = 21.3154 DIHED = 23.9681 - 1-4 NB = 15.4906 1-4 EEL = -670.7296 VDWAALS = 2711.8715 - EELEC = -21025.0294 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60028.4107 - Density = 0.9883 - DV/DL = -58.5148 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 298000 TIME(PS) = 616.000 TEMP(K) = 300.48 PRESS = 0.0 - Etot = -15541.8180 EKtot = 3565.3374 EPtot = -19107.1554 - BOND = 25.9497 ANGLE = 18.4279 DIHED = 23.7872 - 1-4 NB = 16.8073 1-4 EEL = -674.2914 VDWAALS = 2896.9056 - EELEC = -21414.7417 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59827.3091 - Density = 0.9916 - DV/DL = -58.0776 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 298000 TIME(PS) = 616.000 TEMP(K) = 300.48 PRESS = 0.0 - Etot = -15541.8180 EKtot = 3565.3374 EPtot = -19107.1554 - BOND = 25.9497 ANGLE = 18.4279 DIHED = 23.7872 - 1-4 NB = 16.8073 1-4 EEL = -674.2914 VDWAALS = 2896.9056 - EELEC = -21414.7417 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59827.3091 - Density = 0.9916 - DV/DL = -58.0776 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 299000 TIME(PS) = 618.000 TEMP(K) = 303.94 PRESS = 0.0 - Etot = -15471.9024 EKtot = 3606.3706 EPtot = -19078.2730 - BOND = 30.2717 ANGLE = 21.1989 DIHED = 20.3630 - 1-4 NB = 15.7418 1-4 EEL = -666.1793 VDWAALS = 2807.0667 - EELEC = -21306.7358 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60211.2496 - Density = 0.9853 - DV/DL = -55.4939 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 299000 TIME(PS) = 618.000 TEMP(K) = 303.94 PRESS = 0.0 - Etot = -15471.9024 EKtot = 3606.3706 EPtot = -19078.2730 - BOND = 30.2717 ANGLE = 21.1989 DIHED = 20.3630 - 1-4 NB = 15.7418 1-4 EEL = -666.1793 VDWAALS = 2807.0667 - EELEC = -21306.7358 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60211.2496 - Density = 0.9853 - DV/DL = -55.4939 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 298.47 PRESS = 0.0 - Etot = -15528.4489 EKtot = 3541.5400 EPtot = -19069.9889 - BOND = 14.1150 ANGLE = 26.6767 DIHED = 21.1822 - 1-4 NB = 13.4872 1-4 EEL = -656.8929 VDWAALS = 2851.7716 - EELEC = -21340.3287 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59953.7344 - Density = 0.9895 - DV/DL = -54.1204 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 298.47 PRESS = 0.0 - Etot = -15528.4489 EKtot = 3541.5400 EPtot = -19069.9889 - BOND = 14.1150 ANGLE = 26.6767 DIHED = 21.1822 - 1-4 NB = 13.4872 1-4 EEL = -656.8929 VDWAALS = 2851.7716 - EELEC = -21340.3287 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59953.7344 - Density = 0.9895 - DV/DL = -54.1204 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 298.13 PRESS = 0.0 - Etot = -15487.1287 EKtot = 3537.5254 EPtot = -19024.6540 - BOND = 21.4691 ANGLE = 23.9725 DIHED = 22.3524 - 1-4 NB = 15.6950 1-4 EEL = -665.5580 VDWAALS = 2778.8757 - EELEC = -21221.4607 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60085.0784 - Density = 0.9874 - DV/DL = -59.1970 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.70 PRESS = 0.0 - Etot = 68.4393 EKtot = 43.8825 EPtot = 58.7148 - BOND = 4.2417 ANGLE = 3.8731 DIHED = 3.8003 - 1-4 NB = 1.4678 1-4 EEL = 4.4439 VDWAALS = 67.0878 - EELEC = 98.9086 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 337.5455 - Density = 0.0056 - DV/DL = 3.7775 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 298.13 PRESS = 0.0 - Etot = -15487.1287 EKtot = 3537.5254 EPtot = -19024.6540 - BOND = 21.4691 ANGLE = 23.9725 DIHED = 22.3524 - 1-4 NB = 15.6950 1-4 EEL = -665.5580 VDWAALS = 2778.8757 - EELEC = -21221.4607 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60085.0784 - Density = 0.9874 - DV/DL = -59.1970 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.70 PRESS = 0.0 - Etot = 68.4393 EKtot = 43.8825 EPtot = 58.7148 - BOND = 4.2417 ANGLE = 3.8731 DIHED = 3.8003 - 1-4 NB = 1.4678 1-4 EEL = 4.4439 VDWAALS = 67.0878 - EELEC = 98.9086 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 337.5455 - Density = 0.0056 - DV/DL = 3.7775 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.70 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -58.6062 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -58.6062 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 301000 TIME(PS) = 622.000 TEMP(K) = 293.67 PRESS = 0.0 - Etot = -15524.0508 EKtot = 3484.5518 EPtot = -19008.6026 - BOND = 13.3790 ANGLE = 27.8410 DIHED = 26.4222 - 1-4 NB = 16.8425 1-4 EEL = -665.4318 VDWAALS = 2786.3013 - EELEC = -21213.9568 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60369.9294 - Density = 0.9827 - DV/DL = -56.3161 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 301000 TIME(PS) = 622.000 TEMP(K) = 293.67 PRESS = 0.0 - Etot = -15524.0508 EKtot = 3484.5518 EPtot = -19008.6026 - BOND = 13.3790 ANGLE = 27.8410 DIHED = 26.4222 - 1-4 NB = 16.8425 1-4 EEL = -665.4318 VDWAALS = 2786.3013 - EELEC = -21213.9568 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60369.9294 - Density = 0.9827 - DV/DL = -56.3161 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 302000 TIME(PS) = 624.000 TEMP(K) = 302.08 PRESS = 0.0 - Etot = -15410.1419 EKtot = 3584.3447 EPtot = -18994.4866 - BOND = 17.3752 ANGLE = 21.9440 DIHED = 27.2386 - 1-4 NB = 13.9458 1-4 EEL = -662.7500 VDWAALS = 2827.9371 - EELEC = -21240.1773 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60416.9075 - Density = 0.9819 - DV/DL = -62.1929 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 302000 TIME(PS) = 624.000 TEMP(K) = 302.08 PRESS = 0.0 - Etot = -15410.1419 EKtot = 3584.3447 EPtot = -18994.4866 - BOND = 17.3752 ANGLE = 21.9440 DIHED = 27.2386 - 1-4 NB = 13.9458 1-4 EEL = -662.7500 VDWAALS = 2827.9371 - EELEC = -21240.1773 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60416.9075 - Density = 0.9819 - DV/DL = -62.1929 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 303000 TIME(PS) = 626.000 TEMP(K) = 300.25 PRESS = 0.0 - Etot = -15548.7878 EKtot = 3562.6377 EPtot = -19111.4255 - BOND = 27.3431 ANGLE = 28.3639 DIHED = 24.0937 - 1-4 NB = 17.6269 1-4 EEL = -667.9660 VDWAALS = 2793.7572 - EELEC = -21334.6443 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59977.2659 - Density = 0.9891 - DV/DL = -53.3752 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 303000 TIME(PS) = 626.000 TEMP(K) = 300.25 PRESS = 0.0 - Etot = -15548.7878 EKtot = 3562.6377 EPtot = -19111.4255 - BOND = 27.3431 ANGLE = 28.3639 DIHED = 24.0937 - 1-4 NB = 17.6269 1-4 EEL = -667.9660 VDWAALS = 2793.7572 - EELEC = -21334.6443 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59977.2659 - Density = 0.9891 - DV/DL = -53.3752 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 304000 TIME(PS) = 628.000 TEMP(K) = 297.21 PRESS = 0.0 - Etot = -15588.6300 EKtot = 3526.5459 EPtot = -19115.1759 - BOND = 18.9117 ANGLE = 19.2891 DIHED = 18.9541 - 1-4 NB = 15.1797 1-4 EEL = -668.4614 VDWAALS = 2794.3759 - EELEC = -21313.4251 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59577.2927 - Density = 0.9957 - DV/DL = -62.0892 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 304000 TIME(PS) = 628.000 TEMP(K) = 297.21 PRESS = 0.0 - Etot = -15588.6300 EKtot = 3526.5459 EPtot = -19115.1759 - BOND = 18.9117 ANGLE = 19.2891 DIHED = 18.9541 - 1-4 NB = 15.1797 1-4 EEL = -668.4614 VDWAALS = 2794.3759 - EELEC = -21313.4251 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59577.2927 - Density = 0.9957 - DV/DL = -62.0892 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 305000 TIME(PS) = 630.000 TEMP(K) = 298.18 PRESS = 0.0 - Etot = -15508.8776 EKtot = 3538.0737 EPtot = -19046.9513 - BOND = 17.8949 ANGLE = 27.4844 DIHED = 24.4233 - 1-4 NB = 16.7719 1-4 EEL = -670.6615 VDWAALS = 2828.2694 - EELEC = -21291.1337 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60134.7479 - Density = 0.9865 - DV/DL = -60.6520 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 305000 TIME(PS) = 630.000 TEMP(K) = 298.18 PRESS = 0.0 - Etot = -15508.8776 EKtot = 3538.0737 EPtot = -19046.9513 - BOND = 17.8949 ANGLE = 27.4844 DIHED = 24.4233 - 1-4 NB = 16.7719 1-4 EEL = -670.6615 VDWAALS = 2828.2694 - EELEC = -21291.1337 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60134.7479 - Density = 0.9865 - DV/DL = -60.6520 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 306000 TIME(PS) = 632.000 TEMP(K) = 295.03 PRESS = 0.0 - Etot = -15387.2858 EKtot = 3500.7036 EPtot = -18887.9895 - BOND = 18.9253 ANGLE = 23.6865 DIHED = 22.0183 - 1-4 NB = 16.8451 1-4 EEL = -664.0713 VDWAALS = 2782.5106 - EELEC = -21087.9040 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60193.8356 - Density = 0.9855 - DV/DL = -56.6762 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 306000 TIME(PS) = 632.000 TEMP(K) = 295.03 PRESS = 0.0 - Etot = -15387.2858 EKtot = 3500.7036 EPtot = -18887.9895 - BOND = 18.9253 ANGLE = 23.6865 DIHED = 22.0183 - 1-4 NB = 16.8451 1-4 EEL = -664.0713 VDWAALS = 2782.5106 - EELEC = -21087.9040 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60193.8356 - Density = 0.9855 - DV/DL = -56.6762 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 307000 TIME(PS) = 634.000 TEMP(K) = 293.01 PRESS = 0.0 - Etot = -15629.6392 EKtot = 3476.6880 EPtot = -19106.3272 - BOND = 22.6976 ANGLE = 21.8364 DIHED = 20.5379 - 1-4 NB = 15.5512 1-4 EEL = -670.9948 VDWAALS = 2855.4946 - EELEC = -21371.4501 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60058.0896 - Density = 0.9878 - DV/DL = -61.8288 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 307000 TIME(PS) = 634.000 TEMP(K) = 293.01 PRESS = 0.0 - Etot = -15629.6392 EKtot = 3476.6880 EPtot = -19106.3272 - BOND = 22.6976 ANGLE = 21.8364 DIHED = 20.5379 - 1-4 NB = 15.5512 1-4 EEL = -670.9948 VDWAALS = 2855.4946 - EELEC = -21371.4501 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60058.0896 - Density = 0.9878 - DV/DL = -61.8288 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 308000 TIME(PS) = 636.000 TEMP(K) = 305.37 PRESS = 0.0 - Etot = -15353.4943 EKtot = 3623.3315 EPtot = -18976.8259 - BOND = 26.8546 ANGLE = 24.2261 DIHED = 24.6531 - 1-4 NB = 15.1578 1-4 EEL = -665.1423 VDWAALS = 2832.0823 - EELEC = -21234.6575 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59510.4334 - Density = 0.9969 - DV/DL = -57.3400 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 308000 TIME(PS) = 636.000 TEMP(K) = 305.37 PRESS = 0.0 - Etot = -15353.4943 EKtot = 3623.3315 EPtot = -18976.8259 - BOND = 26.8546 ANGLE = 24.2261 DIHED = 24.6531 - 1-4 NB = 15.1578 1-4 EEL = -665.1423 VDWAALS = 2832.0823 - EELEC = -21234.6575 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59510.4334 - Density = 0.9969 - DV/DL = -57.3400 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 309000 TIME(PS) = 638.000 TEMP(K) = 292.81 PRESS = 0.0 - Etot = -15540.7909 EKtot = 3474.2949 EPtot = -19015.0858 - BOND = 26.9502 ANGLE = 26.4831 DIHED = 21.2375 - 1-4 NB = 15.9926 1-4 EEL = -671.3435 VDWAALS = 2741.2992 - EELEC = -21175.7050 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60032.4223 - Density = 0.9882 - DV/DL = -62.6964 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 309000 TIME(PS) = 638.000 TEMP(K) = 292.81 PRESS = 0.0 - Etot = -15540.7909 EKtot = 3474.2949 EPtot = -19015.0858 - BOND = 26.9502 ANGLE = 26.4831 DIHED = 21.2375 - 1-4 NB = 15.9926 1-4 EEL = -671.3435 VDWAALS = 2741.2992 - EELEC = -21175.7050 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60032.4223 - Density = 0.9882 - DV/DL = -62.6964 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 310000 TIME(PS) = 640.000 TEMP(K) = 303.77 PRESS = 0.0 - Etot = -15463.8704 EKtot = 3604.4209 EPtot = -19068.2913 - BOND = 20.9554 ANGLE = 21.5246 DIHED = 21.2413 - 1-4 NB = 16.3182 1-4 EEL = -665.0157 VDWAALS = 2921.7700 - EELEC = -21405.0850 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60169.4716 - Density = 0.9859 - DV/DL = -55.6220 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 310000 TIME(PS) = 640.000 TEMP(K) = 303.77 PRESS = 0.0 - Etot = -15463.8704 EKtot = 3604.4209 EPtot = -19068.2913 - BOND = 20.9554 ANGLE = 21.5246 DIHED = 21.2413 - 1-4 NB = 16.3182 1-4 EEL = -665.0157 VDWAALS = 2921.7700 - EELEC = -21405.0850 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60169.4716 - Density = 0.9859 - DV/DL = -55.6220 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 311000 TIME(PS) = 642.000 TEMP(K) = 301.49 PRESS = 0.0 - Etot = -15498.5091 EKtot = 3577.3228 EPtot = -19075.8319 - BOND = 26.5148 ANGLE = 27.0826 DIHED = 27.1554 - 1-4 NB = 13.3921 1-4 EEL = -670.2011 VDWAALS = 2829.0988 - EELEC = -21328.8745 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59786.1003 - Density = 0.9923 - DV/DL = -59.4693 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 311000 TIME(PS) = 642.000 TEMP(K) = 301.49 PRESS = 0.0 - Etot = -15498.5091 EKtot = 3577.3228 EPtot = -19075.8319 - BOND = 26.5148 ANGLE = 27.0826 DIHED = 27.1554 - 1-4 NB = 13.3921 1-4 EEL = -670.2011 VDWAALS = 2829.0988 - EELEC = -21328.8745 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59786.1003 - Density = 0.9923 - DV/DL = -59.4693 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 312000 TIME(PS) = 644.000 TEMP(K) = 297.86 PRESS = 0.0 - Etot = -15611.4467 EKtot = 3534.2095 EPtot = -19145.6561 - BOND = 25.9487 ANGLE = 30.4447 DIHED = 21.0852 - 1-4 NB = 15.3408 1-4 EEL = -671.1157 VDWAALS = 2727.6920 - EELEC = -21295.0519 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59835.7977 - Density = 0.9914 - DV/DL = -65.3080 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 312000 TIME(PS) = 644.000 TEMP(K) = 297.86 PRESS = 0.0 - Etot = -15611.4467 EKtot = 3534.2095 EPtot = -19145.6561 - BOND = 25.9487 ANGLE = 30.4447 DIHED = 21.0852 - 1-4 NB = 15.3408 1-4 EEL = -671.1157 VDWAALS = 2727.6920 - EELEC = -21295.0519 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59835.7977 - Density = 0.9914 - DV/DL = -65.3080 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 313000 TIME(PS) = 646.000 TEMP(K) = 296.73 PRESS = 0.0 - Etot = -15560.5763 EKtot = 3520.8813 EPtot = -19081.4577 - BOND = 25.6643 ANGLE = 19.6475 DIHED = 23.8397 - 1-4 NB = 15.4336 1-4 EEL = -669.3749 VDWAALS = 2894.6026 - EELEC = -21391.2705 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59933.3337 - Density = 0.9898 - DV/DL = -61.7970 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 313000 TIME(PS) = 646.000 TEMP(K) = 296.73 PRESS = 0.0 - Etot = -15560.5763 EKtot = 3520.8813 EPtot = -19081.4577 - BOND = 25.6643 ANGLE = 19.6475 DIHED = 23.8397 - 1-4 NB = 15.4336 1-4 EEL = -669.3749 VDWAALS = 2894.6026 - EELEC = -21391.2705 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59933.3337 - Density = 0.9898 - DV/DL = -61.7970 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 314000 TIME(PS) = 648.000 TEMP(K) = 299.86 PRESS = 0.0 - Etot = -15406.2885 EKtot = 3558.0164 EPtot = -18964.3049 - BOND = 28.5590 ANGLE = 26.7799 DIHED = 24.6884 - 1-4 NB = 18.2946 1-4 EEL = -668.1240 VDWAALS = 2735.5182 - EELEC = -21130.0210 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60399.8823 - Density = 0.9822 - DV/DL = -54.0707 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 314000 TIME(PS) = 648.000 TEMP(K) = 299.86 PRESS = 0.0 - Etot = -15406.2885 EKtot = 3558.0164 EPtot = -18964.3049 - BOND = 28.5590 ANGLE = 26.7799 DIHED = 24.6884 - 1-4 NB = 18.2946 1-4 EEL = -668.1240 VDWAALS = 2735.5182 - EELEC = -21130.0210 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60399.8823 - Density = 0.9822 - DV/DL = -54.0707 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 315000 TIME(PS) = 650.000 TEMP(K) = 306.70 PRESS = 0.0 - Etot = -15343.4805 EKtot = 3639.1196 EPtot = -18982.6002 - BOND = 18.5339 ANGLE = 18.6328 DIHED = 20.7176 - 1-4 NB = 14.2456 1-4 EEL = -660.7773 VDWAALS = 2794.8800 - EELEC = -21188.8328 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60765.2692 - Density = 0.9763 - DV/DL = -53.7012 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 315000 TIME(PS) = 650.000 TEMP(K) = 306.70 PRESS = 0.0 - Etot = -15343.4805 EKtot = 3639.1196 EPtot = -18982.6002 - BOND = 18.5339 ANGLE = 18.6328 DIHED = 20.7176 - 1-4 NB = 14.2456 1-4 EEL = -660.7773 VDWAALS = 2794.8800 - EELEC = -21188.8328 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60765.2692 - Density = 0.9763 - DV/DL = -53.7012 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 316000 TIME(PS) = 652.000 TEMP(K) = 295.41 PRESS = 0.0 - Etot = -15623.6766 EKtot = 3505.2109 EPtot = -19128.8876 - BOND = 18.2699 ANGLE = 14.0769 DIHED = 23.8274 - 1-4 NB = 14.7172 1-4 EEL = -666.2543 VDWAALS = 2870.9585 - EELEC = -21404.4833 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60330.3422 - Density = 0.9833 - DV/DL = -56.5227 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 316000 TIME(PS) = 652.000 TEMP(K) = 295.41 PRESS = 0.0 - Etot = -15623.6766 EKtot = 3505.2109 EPtot = -19128.8876 - BOND = 18.2699 ANGLE = 14.0769 DIHED = 23.8274 - 1-4 NB = 14.7172 1-4 EEL = -666.2543 VDWAALS = 2870.9585 - EELEC = -21404.4833 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60330.3422 - Density = 0.9833 - DV/DL = -56.5227 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 317000 TIME(PS) = 654.000 TEMP(K) = 296.28 PRESS = 0.0 - Etot = -15516.7769 EKtot = 3515.4712 EPtot = -19032.2481 - BOND = 31.4704 ANGLE = 23.8437 DIHED = 28.2836 - 1-4 NB = 12.9624 1-4 EEL = -658.3748 VDWAALS = 2770.8055 - EELEC = -21241.2390 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60426.3009 - Density = 0.9817 - DV/DL = -61.7603 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 317000 TIME(PS) = 654.000 TEMP(K) = 296.28 PRESS = 0.0 - Etot = -15516.7769 EKtot = 3515.4712 EPtot = -19032.2481 - BOND = 31.4704 ANGLE = 23.8437 DIHED = 28.2836 - 1-4 NB = 12.9624 1-4 EEL = -658.3748 VDWAALS = 2770.8055 - EELEC = -21241.2390 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60426.3009 - Density = 0.9817 - DV/DL = -61.7603 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 318000 TIME(PS) = 656.000 TEMP(K) = 297.71 PRESS = 0.0 - Etot = -15532.4751 EKtot = 3532.4478 EPtot = -19064.9229 - BOND = 23.6121 ANGLE = 23.8729 DIHED = 20.8819 - 1-4 NB = 16.7124 1-4 EEL = -667.0781 VDWAALS = 2751.9159 - EELEC = -21234.8400 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60309.0646 - Density = 0.9837 - DV/DL = -56.3070 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 318000 TIME(PS) = 656.000 TEMP(K) = 297.71 PRESS = 0.0 - Etot = -15532.4751 EKtot = 3532.4478 EPtot = -19064.9229 - BOND = 23.6121 ANGLE = 23.8729 DIHED = 20.8819 - 1-4 NB = 16.7124 1-4 EEL = -667.0781 VDWAALS = 2751.9159 - EELEC = -21234.8400 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60309.0646 - Density = 0.9837 - DV/DL = -56.3070 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 319000 TIME(PS) = 658.000 TEMP(K) = 306.68 PRESS = 0.0 - Etot = -15415.9765 EKtot = 3638.9326 EPtot = -19054.9091 - BOND = 14.4262 ANGLE = 18.3946 DIHED = 20.2201 - 1-4 NB = 16.8931 1-4 EEL = -667.3722 VDWAALS = 2669.9857 - EELEC = -21127.4566 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59953.6492 - Density = 0.9895 - DV/DL = -52.8651 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 319000 TIME(PS) = 658.000 TEMP(K) = 306.68 PRESS = 0.0 - Etot = -15415.9765 EKtot = 3638.9326 EPtot = -19054.9091 - BOND = 14.4262 ANGLE = 18.3946 DIHED = 20.2201 - 1-4 NB = 16.8931 1-4 EEL = -667.3722 VDWAALS = 2669.9857 - EELEC = -21127.4566 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59953.6492 - Density = 0.9895 - DV/DL = -52.8651 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 320000 TIME(PS) = 660.000 TEMP(K) = 290.34 PRESS = 0.0 - Etot = -15527.4539 EKtot = 3445.0349 EPtot = -18972.4888 - BOND = 30.7822 ANGLE = 21.5016 DIHED = 17.7235 - 1-4 NB = 19.0496 1-4 EEL = -671.7100 VDWAALS = 2731.7171 - EELEC = -21121.5528 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60019.3981 - Density = 0.9884 - DV/DL = -65.3249 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 320000 TIME(PS) = 660.000 TEMP(K) = 290.34 PRESS = 0.0 - Etot = -15527.4539 EKtot = 3445.0349 EPtot = -18972.4888 - BOND = 30.7822 ANGLE = 21.5016 DIHED = 17.7235 - 1-4 NB = 19.0496 1-4 EEL = -671.7100 VDWAALS = 2731.7171 - EELEC = -21121.5528 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60019.3981 - Density = 0.9884 - DV/DL = -65.3249 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 321000 TIME(PS) = 662.000 TEMP(K) = 298.19 PRESS = 0.0 - Etot = -15543.6794 EKtot = 3538.2371 EPtot = -19081.9165 - BOND = 20.3762 ANGLE = 20.7211 DIHED = 21.7998 - 1-4 NB = 16.6049 1-4 EEL = -670.3290 VDWAALS = 2738.6661 - EELEC = -21229.7556 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60173.6012 - Density = 0.9859 - DV/DL = -57.8859 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 321000 TIME(PS) = 662.000 TEMP(K) = 298.19 PRESS = 0.0 - Etot = -15543.6794 EKtot = 3538.2371 EPtot = -19081.9165 - BOND = 20.3762 ANGLE = 20.7211 DIHED = 21.7998 - 1-4 NB = 16.6049 1-4 EEL = -670.3290 VDWAALS = 2738.6661 - EELEC = -21229.7556 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60173.6012 - Density = 0.9859 - DV/DL = -57.8859 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 322000 TIME(PS) = 664.000 TEMP(K) = 298.99 PRESS = 0.0 - Etot = -15430.6980 EKtot = 3547.6987 EPtot = -18978.3967 - BOND = 18.4361 ANGLE = 23.5101 DIHED = 20.3039 - 1-4 NB = 17.2039 1-4 EEL = -669.9949 VDWAALS = 2852.0463 - EELEC = -21239.9021 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59511.5998 - Density = 0.9968 - DV/DL = -64.8718 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 322000 TIME(PS) = 664.000 TEMP(K) = 298.99 PRESS = 0.0 - Etot = -15430.6980 EKtot = 3547.6987 EPtot = -18978.3967 - BOND = 18.4361 ANGLE = 23.5101 DIHED = 20.3039 - 1-4 NB = 17.2039 1-4 EEL = -669.9949 VDWAALS = 2852.0463 - EELEC = -21239.9021 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59511.5998 - Density = 0.9968 - DV/DL = -64.8718 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 323000 TIME(PS) = 666.000 TEMP(K) = 300.14 PRESS = 0.0 - Etot = -15474.8292 EKtot = 3561.3442 EPtot = -19036.1734 - BOND = 21.5495 ANGLE = 27.7319 DIHED = 25.6481 - 1-4 NB = 13.9271 1-4 EEL = -661.2894 VDWAALS = 2817.5144 - EELEC = -21281.2551 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59382.4937 - Density = 0.9990 - DV/DL = -57.7916 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 323000 TIME(PS) = 666.000 TEMP(K) = 300.14 PRESS = 0.0 - Etot = -15474.8292 EKtot = 3561.3442 EPtot = -19036.1734 - BOND = 21.5495 ANGLE = 27.7319 DIHED = 25.6481 - 1-4 NB = 13.9271 1-4 EEL = -661.2894 VDWAALS = 2817.5144 - EELEC = -21281.2551 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59382.4937 - Density = 0.9990 - DV/DL = -57.7916 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 324000 TIME(PS) = 668.000 TEMP(K) = 297.44 PRESS = 0.0 - Etot = -15543.0599 EKtot = 3529.2258 EPtot = -19072.2857 - BOND = 22.1224 ANGLE = 15.0284 DIHED = 26.5718 - 1-4 NB = 12.9602 1-4 EEL = -659.6815 VDWAALS = 2852.3557 - EELEC = -21341.6427 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59566.7347 - Density = 0.9959 - DV/DL = -64.9447 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 324000 TIME(PS) = 668.000 TEMP(K) = 297.44 PRESS = 0.0 - Etot = -15543.0601 EKtot = 3529.2256 EPtot = -19072.2857 - BOND = 22.1224 ANGLE = 15.0284 DIHED = 26.5718 - 1-4 NB = 12.9602 1-4 EEL = -659.6815 VDWAALS = 2852.3557 - EELEC = -21341.6427 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59566.7347 - Density = 0.9959 - DV/DL = -64.9447 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 325000 TIME(PS) = 670.000 TEMP(K) = 300.51 PRESS = 0.0 - Etot = -15530.3024 EKtot = 3565.6797 EPtot = -19095.9821 - BOND = 32.5759 ANGLE = 17.6980 DIHED = 24.1010 - 1-4 NB = 13.7000 1-4 EEL = -661.7953 VDWAALS = 2696.0886 - EELEC = -21218.3504 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60017.9154 - Density = 0.9884 - DV/DL = -59.0628 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 325000 TIME(PS) = 670.000 TEMP(K) = 300.51 PRESS = 0.0 - Etot = -15530.3024 EKtot = 3565.6797 EPtot = -19095.9821 - BOND = 32.5759 ANGLE = 17.6980 DIHED = 24.1010 - 1-4 NB = 13.7000 1-4 EEL = -661.7953 VDWAALS = 2696.0886 - EELEC = -21218.3504 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60017.9154 - Density = 0.9884 - DV/DL = -59.0628 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 326000 TIME(PS) = 672.000 TEMP(K) = 296.58 PRESS = 0.0 - Etot = -15516.4800 EKtot = 3519.0659 EPtot = -19035.5459 - BOND = 24.5500 ANGLE = 23.3663 DIHED = 25.5880 - 1-4 NB = 16.3568 1-4 EEL = -665.3263 VDWAALS = 2793.5026 - EELEC = -21253.5833 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60348.6688 - Density = 0.9830 - DV/DL = -66.0528 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 326000 TIME(PS) = 672.000 TEMP(K) = 296.58 PRESS = 0.0 - Etot = -15516.4800 EKtot = 3519.0659 EPtot = -19035.5459 - BOND = 24.5500 ANGLE = 23.3663 DIHED = 25.5880 - 1-4 NB = 16.3568 1-4 EEL = -665.3263 VDWAALS = 2793.5026 - EELEC = -21253.5833 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60348.6688 - Density = 0.9830 - DV/DL = -66.0528 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 327000 TIME(PS) = 674.000 TEMP(K) = 297.17 PRESS = 0.0 - Etot = -15542.0259 EKtot = 3526.0901 EPtot = -19068.1160 - BOND = 14.9385 ANGLE = 21.9027 DIHED = 22.8004 - 1-4 NB = 13.4762 1-4 EEL = -668.5507 VDWAALS = 2798.9927 - EELEC = -21271.6758 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60325.4807 - Density = 0.9834 - DV/DL = -58.8054 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 327000 TIME(PS) = 674.000 TEMP(K) = 297.17 PRESS = 0.0 - Etot = -15542.0259 EKtot = 3526.0901 EPtot = -19068.1160 - BOND = 14.9385 ANGLE = 21.9027 DIHED = 22.8004 - 1-4 NB = 13.4762 1-4 EEL = -668.5507 VDWAALS = 2798.9927 - EELEC = -21271.6758 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60325.4807 - Density = 0.9834 - DV/DL = -58.8054 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 328000 TIME(PS) = 676.000 TEMP(K) = 294.53 PRESS = 0.0 - Etot = -15533.4228 EKtot = 3494.6934 EPtot = -19028.1162 - BOND = 20.9262 ANGLE = 21.0432 DIHED = 28.4173 - 1-4 NB = 17.2445 1-4 EEL = -663.7243 VDWAALS = 2810.9518 - EELEC = -21262.9749 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.6057 - Density = 0.9827 - DV/DL = -65.3476 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 328000 TIME(PS) = 676.000 TEMP(K) = 294.53 PRESS = 0.0 - Etot = -15533.4228 EKtot = 3494.6934 EPtot = -19028.1162 - BOND = 20.9262 ANGLE = 21.0432 DIHED = 28.4173 - 1-4 NB = 17.2445 1-4 EEL = -663.7243 VDWAALS = 2810.9518 - EELEC = -21262.9749 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.6057 - Density = 0.9827 - DV/DL = -65.3476 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 329000 TIME(PS) = 678.000 TEMP(K) = 298.55 PRESS = 0.0 - Etot = -15504.9092 EKtot = 3542.4187 EPtot = -19047.3279 - BOND = 16.6649 ANGLE = 26.2138 DIHED = 25.4090 - 1-4 NB = 14.6460 1-4 EEL = -658.5184 VDWAALS = 2791.8656 - EELEC = -21263.6089 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59800.4784 - Density = 0.9920 - DV/DL = -64.6805 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 329000 TIME(PS) = 678.000 TEMP(K) = 298.55 PRESS = 0.0 - Etot = -15504.9092 EKtot = 3542.4187 EPtot = -19047.3279 - BOND = 16.6649 ANGLE = 26.2138 DIHED = 25.4090 - 1-4 NB = 14.6460 1-4 EEL = -658.5184 VDWAALS = 2791.8656 - EELEC = -21263.6089 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59800.4784 - Density = 0.9920 - DV/DL = -64.6805 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 330000 TIME(PS) = 680.000 TEMP(K) = 298.92 PRESS = 0.0 - Etot = -15625.9536 EKtot = 3546.7830 EPtot = -19172.7366 - BOND = 18.4208 ANGLE = 18.7929 DIHED = 27.1304 - 1-4 NB = 14.8605 1-4 EEL = -669.9922 VDWAALS = 2892.5549 - EELEC = -21474.5040 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59794.8321 - Density = 0.9921 - DV/DL = -61.6754 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 330000 TIME(PS) = 680.000 TEMP(K) = 298.92 PRESS = 0.0 - Etot = -15625.9534 EKtot = 3546.7832 EPtot = -19172.7366 - BOND = 18.4208 ANGLE = 18.7929 DIHED = 27.1304 - 1-4 NB = 14.8605 1-4 EEL = -669.9922 VDWAALS = 2892.5549 - EELEC = -21474.5040 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59794.8321 - Density = 0.9921 - DV/DL = -61.6754 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 331000 TIME(PS) = 682.000 TEMP(K) = 295.73 PRESS = 0.0 - Etot = -15563.8809 EKtot = 3509.0286 EPtot = -19072.9095 - BOND = 22.0190 ANGLE = 31.6380 DIHED = 20.2593 - 1-4 NB = 15.4582 1-4 EEL = -663.9126 VDWAALS = 2783.8888 - EELEC = -21282.2602 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60216.0394 - Density = 0.9852 - DV/DL = -59.8129 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 331000 TIME(PS) = 682.000 TEMP(K) = 295.73 PRESS = 0.0 - Etot = -15563.8809 EKtot = 3509.0286 EPtot = -19072.9095 - BOND = 22.0190 ANGLE = 31.6380 DIHED = 20.2593 - 1-4 NB = 15.4582 1-4 EEL = -663.9126 VDWAALS = 2783.8888 - EELEC = -21282.2602 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60216.0394 - Density = 0.9852 - DV/DL = -59.8129 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 332000 TIME(PS) = 684.000 TEMP(K) = 291.23 PRESS = 0.0 - Etot = -15680.3619 EKtot = 3455.5601 EPtot = -19135.9219 - BOND = 18.7613 ANGLE = 22.4757 DIHED = 20.6793 - 1-4 NB = 15.4911 1-4 EEL = -669.6073 VDWAALS = 2890.5432 - EELEC = -21434.2652 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59663.8686 - Density = 0.9943 - DV/DL = -56.6062 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 332000 TIME(PS) = 684.000 TEMP(K) = 291.23 PRESS = 0.0 - Etot = -15680.3619 EKtot = 3455.5601 EPtot = -19135.9219 - BOND = 18.7613 ANGLE = 22.4757 DIHED = 20.6793 - 1-4 NB = 15.4911 1-4 EEL = -669.6073 VDWAALS = 2890.5432 - EELEC = -21434.2652 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59663.8686 - Density = 0.9943 - DV/DL = -56.6062 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 333000 TIME(PS) = 686.000 TEMP(K) = 302.75 PRESS = 0.0 - Etot = -15434.5493 EKtot = 3592.3452 EPtot = -19026.8945 - BOND = 20.9577 ANGLE = 26.4854 DIHED = 22.8526 - 1-4 NB = 17.9691 1-4 EEL = -668.7035 VDWAALS = 2822.7628 - EELEC = -21269.2186 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60005.3608 - Density = 0.9886 - DV/DL = -60.0486 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 333000 TIME(PS) = 686.000 TEMP(K) = 302.75 PRESS = 0.0 - Etot = -15434.5493 EKtot = 3592.3452 EPtot = -19026.8945 - BOND = 20.9577 ANGLE = 26.4854 DIHED = 22.8526 - 1-4 NB = 17.9691 1-4 EEL = -668.7035 VDWAALS = 2822.7628 - EELEC = -21269.2186 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60005.3608 - Density = 0.9886 - DV/DL = -60.0486 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 334000 TIME(PS) = 688.000 TEMP(K) = 292.54 PRESS = 0.0 - Etot = -15587.7801 EKtot = 3471.1455 EPtot = -19058.9256 - BOND = 20.2128 ANGLE = 20.3226 DIHED = 21.8981 - 1-4 NB = 14.1474 1-4 EEL = -667.1646 VDWAALS = 2685.6015 - EELEC = -21153.9433 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60120.6571 - Density = 0.9867 - DV/DL = -67.2475 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 334000 TIME(PS) = 688.000 TEMP(K) = 292.54 PRESS = 0.0 - Etot = -15587.7801 EKtot = 3471.1455 EPtot = -19058.9256 - BOND = 20.2128 ANGLE = 20.3226 DIHED = 21.8981 - 1-4 NB = 14.1474 1-4 EEL = -667.1646 VDWAALS = 2685.6015 - EELEC = -21153.9433 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60120.6571 - Density = 0.9867 - DV/DL = -67.2475 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 335000 TIME(PS) = 690.000 TEMP(K) = 292.82 PRESS = 0.0 - Etot = -15440.6328 EKtot = 3474.4092 EPtot = -18915.0420 - BOND = 20.1351 ANGLE = 15.5499 DIHED = 23.3343 - 1-4 NB = 15.3831 1-4 EEL = -666.4538 VDWAALS = 2715.6472 - EELEC = -21038.6379 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60449.4332 - Density = 0.9814 - DV/DL = -59.1378 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 335000 TIME(PS) = 690.000 TEMP(K) = 292.82 PRESS = 0.0 - Etot = -15440.6328 EKtot = 3474.4092 EPtot = -18915.0420 - BOND = 20.1351 ANGLE = 15.5499 DIHED = 23.3343 - 1-4 NB = 15.3831 1-4 EEL = -666.4538 VDWAALS = 2715.6472 - EELEC = -21038.6379 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60449.4332 - Density = 0.9814 - DV/DL = -59.1378 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 336000 TIME(PS) = 692.000 TEMP(K) = 295.19 PRESS = 0.0 - Etot = -15598.1612 EKtot = 3502.6318 EPtot = -19100.7930 - BOND = 22.1011 ANGLE = 19.5555 DIHED = 28.9180 - 1-4 NB = 14.9160 1-4 EEL = -669.2679 VDWAALS = 2796.4991 - EELEC = -21313.5149 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60238.6804 - Density = 0.9848 - DV/DL = -58.4639 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 336000 TIME(PS) = 692.000 TEMP(K) = 295.19 PRESS = 0.0 - Etot = -15598.1612 EKtot = 3502.6318 EPtot = -19100.7930 - BOND = 22.1011 ANGLE = 19.5555 DIHED = 28.9180 - 1-4 NB = 14.9160 1-4 EEL = -669.2679 VDWAALS = 2796.4991 - EELEC = -21313.5149 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60238.6804 - Density = 0.9848 - DV/DL = -58.4639 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 337000 TIME(PS) = 694.000 TEMP(K) = 294.78 PRESS = 0.0 - Etot = -15434.5389 EKtot = 3497.7190 EPtot = -18932.2578 - BOND = 19.3483 ANGLE = 29.2738 DIHED = 30.4419 - 1-4 NB = 15.2267 1-4 EEL = -670.1543 VDWAALS = 2806.3845 - EELEC = -21162.7788 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60038.3231 - Density = 0.9881 - DV/DL = -55.4802 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 337000 TIME(PS) = 694.000 TEMP(K) = 294.78 PRESS = 0.0 - Etot = -15434.5389 EKtot = 3497.7190 EPtot = -18932.2578 - BOND = 19.3483 ANGLE = 29.2738 DIHED = 30.4419 - 1-4 NB = 15.2267 1-4 EEL = -670.1543 VDWAALS = 2806.3845 - EELEC = -21162.7788 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60038.3231 - Density = 0.9881 - DV/DL = -55.4802 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 338000 TIME(PS) = 696.000 TEMP(K) = 291.56 PRESS = 0.0 - Etot = -15560.1936 EKtot = 3459.5430 EPtot = -19019.7366 - BOND = 26.4953 ANGLE = 22.6835 DIHED = 29.6196 - 1-4 NB = 15.1112 1-4 EEL = -668.9992 VDWAALS = 2770.9933 - EELEC = -21215.6403 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59805.8693 - Density = 0.9919 - DV/DL = -53.6624 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 338000 TIME(PS) = 696.000 TEMP(K) = 291.56 PRESS = 0.0 - Etot = -15560.1936 EKtot = 3459.5430 EPtot = -19019.7366 - BOND = 26.4953 ANGLE = 22.6835 DIHED = 29.6196 - 1-4 NB = 15.1112 1-4 EEL = -668.9992 VDWAALS = 2770.9933 - EELEC = -21215.6403 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59805.8693 - Density = 0.9919 - DV/DL = -53.6624 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 339000 TIME(PS) = 698.000 TEMP(K) = 299.72 PRESS = 0.0 - Etot = -15420.8799 EKtot = 3556.3645 EPtot = -18977.2444 - BOND = 14.7457 ANGLE = 27.2463 DIHED = 24.1585 - 1-4 NB = 13.7045 1-4 EEL = -656.7353 VDWAALS = 2705.2281 - EELEC = -21105.5922 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60257.3730 - Density = 0.9845 - DV/DL = -56.0035 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 339000 TIME(PS) = 698.000 TEMP(K) = 299.72 PRESS = 0.0 - Etot = -15420.8799 EKtot = 3556.3645 EPtot = -18977.2444 - BOND = 14.7457 ANGLE = 27.2463 DIHED = 24.1585 - 1-4 NB = 13.7045 1-4 EEL = -656.7353 VDWAALS = 2705.2281 - EELEC = -21105.5922 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60257.3730 - Density = 0.9845 - DV/DL = -56.0035 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 340000 TIME(PS) = 700.000 TEMP(K) = 301.74 PRESS = 0.0 - Etot = -15397.5392 EKtot = 3580.2668 EPtot = -18977.8060 - BOND = 24.7119 ANGLE = 22.8921 DIHED = 33.8704 - 1-4 NB = 13.6037 1-4 EEL = -663.4422 VDWAALS = 2743.8234 - EELEC = -21153.2654 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60506.2931 - Density = 0.9805 - DV/DL = -59.8324 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 340000 TIME(PS) = 700.000 TEMP(K) = 301.74 PRESS = 0.0 - Etot = -15397.5392 EKtot = 3580.2668 EPtot = -18977.8060 - BOND = 24.7119 ANGLE = 22.8921 DIHED = 33.8704 - 1-4 NB = 13.6037 1-4 EEL = -663.4422 VDWAALS = 2743.8234 - EELEC = -21153.2654 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60506.2931 - Density = 0.9805 - DV/DL = -59.8324 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 341000 TIME(PS) = 702.000 TEMP(K) = 297.31 PRESS = 0.0 - Etot = -15450.8538 EKtot = 3527.6934 EPtot = -18978.5471 - BOND = 28.0934 ANGLE = 28.5080 DIHED = 27.6702 - 1-4 NB = 15.5902 1-4 EEL = -668.0150 VDWAALS = 2809.8499 - EELEC = -21220.2438 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60323.5942 - Density = 0.9834 - DV/DL = -53.0801 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 341000 TIME(PS) = 702.000 TEMP(K) = 297.31 PRESS = 0.0 - Etot = -15450.8538 EKtot = 3527.6934 EPtot = -18978.5471 - BOND = 28.0934 ANGLE = 28.5080 DIHED = 27.6702 - 1-4 NB = 15.5902 1-4 EEL = -668.0150 VDWAALS = 2809.8499 - EELEC = -21220.2438 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60323.5942 - Density = 0.9834 - DV/DL = -53.0801 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 342000 TIME(PS) = 704.000 TEMP(K) = 299.98 PRESS = 0.0 - Etot = -15518.2859 EKtot = 3559.3955 EPtot = -19077.6814 - BOND = 21.8280 ANGLE = 22.5733 DIHED = 29.8929 - 1-4 NB = 15.6788 1-4 EEL = -668.5957 VDWAALS = 2828.2281 - EELEC = -21327.2868 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60202.6008 - Density = 0.9854 - DV/DL = -55.3603 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 342000 TIME(PS) = 704.000 TEMP(K) = 299.98 PRESS = 0.0 - Etot = -15518.2859 EKtot = 3559.3955 EPtot = -19077.6814 - BOND = 21.8280 ANGLE = 22.5733 DIHED = 29.8929 - 1-4 NB = 15.6788 1-4 EEL = -668.5957 VDWAALS = 2828.2281 - EELEC = -21327.2868 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60202.6008 - Density = 0.9854 - DV/DL = -55.3603 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 343000 TIME(PS) = 706.000 TEMP(K) = 299.22 PRESS = 0.0 - Etot = -15545.4226 EKtot = 3550.3723 EPtot = -19095.7949 - BOND = 22.1011 ANGLE = 18.3958 DIHED = 21.5165 - 1-4 NB = 14.9701 1-4 EEL = -668.1979 VDWAALS = 2715.3100 - EELEC = -21219.8906 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60339.2980 - Density = 0.9832 - DV/DL = -56.9296 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 343000 TIME(PS) = 706.000 TEMP(K) = 299.22 PRESS = 0.0 - Etot = -15545.4226 EKtot = 3550.3723 EPtot = -19095.7949 - BOND = 22.1011 ANGLE = 18.3958 DIHED = 21.5165 - 1-4 NB = 14.9701 1-4 EEL = -668.1979 VDWAALS = 2715.3100 - EELEC = -21219.8906 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60339.2980 - Density = 0.9832 - DV/DL = -56.9296 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 344000 TIME(PS) = 708.000 TEMP(K) = 297.44 PRESS = 0.0 - Etot = -15443.4847 EKtot = 3529.2979 EPtot = -18972.7825 - BOND = 15.3645 ANGLE = 24.3341 DIHED = 28.6384 - 1-4 NB = 16.5264 1-4 EEL = -670.8845 VDWAALS = 2780.4396 - EELEC = -21167.2009 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60371.4273 - Density = 0.9826 - DV/DL = -62.7616 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 344000 TIME(PS) = 708.000 TEMP(K) = 297.44 PRESS = 0.0 - Etot = -15443.4851 EKtot = 3529.2974 EPtot = -18972.7825 - BOND = 15.3645 ANGLE = 24.3341 DIHED = 28.6384 - 1-4 NB = 16.5264 1-4 EEL = -670.8845 VDWAALS = 2780.4396 - EELEC = -21167.2009 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60371.4273 - Density = 0.9826 - DV/DL = -62.7616 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 345000 TIME(PS) = 710.000 TEMP(K) = 297.87 PRESS = 0.0 - Etot = -15397.7632 EKtot = 3534.3413 EPtot = -18932.1045 - BOND = 29.9893 ANGLE = 19.2330 DIHED = 24.2632 - 1-4 NB = 16.3701 1-4 EEL = -663.5669 VDWAALS = 2743.8639 - EELEC = -21102.2572 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60960.6427 - Density = 0.9731 - DV/DL = -55.8989 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 345000 TIME(PS) = 710.000 TEMP(K) = 297.87 PRESS = 0.0 - Etot = -15397.7632 EKtot = 3534.3413 EPtot = -18932.1045 - BOND = 29.9893 ANGLE = 19.2330 DIHED = 24.2632 - 1-4 NB = 16.3701 1-4 EEL = -663.5669 VDWAALS = 2743.8639 - EELEC = -21102.2572 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60960.6427 - Density = 0.9731 - DV/DL = -55.8989 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 346000 TIME(PS) = 712.000 TEMP(K) = 298.55 PRESS = 0.0 - Etot = -15436.1348 EKtot = 3542.4612 EPtot = -18978.5959 - BOND = 21.4494 ANGLE = 25.7223 DIHED = 17.3938 - 1-4 NB = 15.7754 1-4 EEL = -669.6740 VDWAALS = 2688.1891 - EELEC = -21077.4520 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60295.0633 - Density = 0.9839 - DV/DL = -64.1637 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 346000 TIME(PS) = 712.000 TEMP(K) = 298.55 PRESS = 0.0 - Etot = -15436.1348 EKtot = 3542.4612 EPtot = -18978.5959 - BOND = 21.4494 ANGLE = 25.7223 DIHED = 17.3938 - 1-4 NB = 15.7754 1-4 EEL = -669.6740 VDWAALS = 2688.1891 - EELEC = -21077.4520 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60295.0633 - Density = 0.9839 - DV/DL = -64.1637 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 347000 TIME(PS) = 714.000 TEMP(K) = 301.02 PRESS = 0.0 - Etot = -15447.4514 EKtot = 3571.7239 EPtot = -19019.1753 - BOND = 20.7535 ANGLE = 26.2407 DIHED = 21.6218 - 1-4 NB = 14.3056 1-4 EEL = -662.4447 VDWAALS = 2818.9342 - EELEC = -21258.5865 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59875.6272 - Density = 0.9908 - DV/DL = -56.9844 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 347000 TIME(PS) = 714.000 TEMP(K) = 301.02 PRESS = 0.0 - Etot = -15447.4514 EKtot = 3571.7239 EPtot = -19019.1753 - BOND = 20.7535 ANGLE = 26.2407 DIHED = 21.6218 - 1-4 NB = 14.3056 1-4 EEL = -662.4447 VDWAALS = 2818.9342 - EELEC = -21258.5865 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59875.6272 - Density = 0.9908 - DV/DL = -56.9844 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 348000 TIME(PS) = 716.000 TEMP(K) = 293.76 PRESS = 0.0 - Etot = -15603.9536 EKtot = 3485.6536 EPtot = -19089.6071 - BOND = 25.2664 ANGLE = 28.4147 DIHED = 21.1432 - 1-4 NB = 18.6652 1-4 EEL = -671.2553 VDWAALS = 2827.6537 - EELEC = -21339.4949 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59986.2250 - Density = 0.9890 - DV/DL = -50.6009 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 348000 TIME(PS) = 716.000 TEMP(K) = 293.76 PRESS = 0.0 - Etot = -15603.9540 EKtot = 3485.6531 EPtot = -19089.6071 - BOND = 25.2664 ANGLE = 28.4147 DIHED = 21.1432 - 1-4 NB = 18.6652 1-4 EEL = -671.2553 VDWAALS = 2827.6537 - EELEC = -21339.4949 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59986.2250 - Density = 0.9890 - DV/DL = -50.6009 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 349000 TIME(PS) = 718.000 TEMP(K) = 301.60 PRESS = 0.0 - Etot = -15456.5605 EKtot = 3578.6313 EPtot = -19035.1919 - BOND = 23.7189 ANGLE = 24.9668 DIHED = 21.4258 - 1-4 NB = 16.7218 1-4 EEL = -670.2199 VDWAALS = 2791.7245 - EELEC = -21243.5298 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60155.2165 - Density = 0.9862 - DV/DL = -62.6280 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 349000 TIME(PS) = 718.000 TEMP(K) = 301.60 PRESS = 0.0 - Etot = -15456.5605 EKtot = 3578.6313 EPtot = -19035.1919 - BOND = 23.7189 ANGLE = 24.9668 DIHED = 21.4258 - 1-4 NB = 16.7218 1-4 EEL = -670.2199 VDWAALS = 2791.7245 - EELEC = -21243.5298 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60155.2165 - Density = 0.9862 - DV/DL = -62.6280 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 289.48 PRESS = 0.0 - Etot = -15598.9508 EKtot = 3434.8811 EPtot = -19033.8319 - BOND = 14.4266 ANGLE = 18.3716 DIHED = 27.3928 - 1-4 NB = 13.7161 1-4 EEL = -661.5193 VDWAALS = 2839.3626 - EELEC = -21285.5823 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60455.7321 - Density = 0.9813 - DV/DL = -61.0015 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 289.48 PRESS = 0.0 - Etot = -15598.9508 EKtot = 3434.8811 EPtot = -19033.8319 - BOND = 14.4266 ANGLE = 18.3716 DIHED = 27.3928 - 1-4 NB = 13.7161 1-4 EEL = -661.5193 VDWAALS = 2839.3626 - EELEC = -21285.5823 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60455.7321 - Density = 0.9813 - DV/DL = -61.0015 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 297.52 PRESS = 0.0 - Etot = -15508.6575 EKtot = 3530.2583 EPtot = -19038.9158 - BOND = 21.3811 ANGLE = 23.7476 DIHED = 23.5201 - 1-4 NB = 15.7460 1-4 EEL = -665.7955 VDWAALS = 2783.6545 - EELEC = -21241.1696 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60117.7282 - Density = 0.9868 - DV/DL = -59.1631 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.94 PRESS = 0.0 - Etot = 86.9136 EKtot = 46.6960 EPtot = 70.1220 - BOND = 4.0093 ANGLE = 3.9616 DIHED = 3.8583 - 1-4 NB = 1.4577 1-4 EEL = 4.2637 VDWAALS = 68.4980 - EELEC = 109.4383 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 333.6240 - Density = 0.0055 - DV/DL = 3.7619 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 297.52 PRESS = 0.0 - Etot = -15508.6575 EKtot = 3530.2583 EPtot = -19038.9158 - BOND = 21.3811 ANGLE = 23.7476 DIHED = 23.5201 - 1-4 NB = 15.7460 1-4 EEL = -665.7955 VDWAALS = 2783.6545 - EELEC = -21241.1696 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60117.7282 - Density = 0.9868 - DV/DL = -59.1631 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.94 PRESS = 0.0 - Etot = 86.9136 EKtot = 46.6960 EPtot = 70.1220 - BOND = 4.0093 ANGLE = 3.9616 DIHED = 3.8583 - 1-4 NB = 1.4577 1-4 EEL = 4.2637 VDWAALS = 68.4980 - EELEC = 109.4383 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 333.6240 - Density = 0.0055 - DV/DL = 3.7619 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.94 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -58.5702 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -58.5702 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 351000 TIME(PS) = 722.000 TEMP(K) = 294.01 PRESS = 0.0 - Etot = -15469.5735 EKtot = 3488.5508 EPtot = -18958.1243 - BOND = 20.0214 ANGLE = 23.4675 DIHED = 19.2933 - 1-4 NB = 15.1254 1-4 EEL = -660.5048 VDWAALS = 2782.4547 - EELEC = -21157.9818 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60468.4529 - Density = 0.9811 - DV/DL = -60.7594 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 351000 TIME(PS) = 722.000 TEMP(K) = 294.01 PRESS = 0.0 - Etot = -15469.5735 EKtot = 3488.5508 EPtot = -18958.1243 - BOND = 20.0214 ANGLE = 23.4675 DIHED = 19.2933 - 1-4 NB = 15.1254 1-4 EEL = -660.5048 VDWAALS = 2782.4547 - EELEC = -21157.9818 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60468.4529 - Density = 0.9811 - DV/DL = -60.7594 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 352000 TIME(PS) = 724.000 TEMP(K) = 298.86 PRESS = 0.0 - Etot = -15523.8443 EKtot = 3546.1011 EPtot = -19069.9453 - BOND = 16.1294 ANGLE = 28.1261 DIHED = 19.5261 - 1-4 NB = 15.7490 1-4 EEL = -663.1834 VDWAALS = 2837.3733 - EELEC = -21323.6659 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59979.4174 - Density = 0.9891 - DV/DL = -56.7291 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 352000 TIME(PS) = 724.000 TEMP(K) = 298.86 PRESS = 0.0 - Etot = -15523.8443 EKtot = 3546.1011 EPtot = -19069.9453 - BOND = 16.1294 ANGLE = 28.1261 DIHED = 19.5261 - 1-4 NB = 15.7490 1-4 EEL = -663.1834 VDWAALS = 2837.3733 - EELEC = -21323.6659 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59979.4174 - Density = 0.9891 - DV/DL = -56.7291 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 353000 TIME(PS) = 726.000 TEMP(K) = 296.82 PRESS = 0.0 - Etot = -15485.2216 EKtot = 3521.9431 EPtot = -19007.1647 - BOND = 24.7928 ANGLE = 25.1818 DIHED = 19.2664 - 1-4 NB = 18.1433 1-4 EEL = -675.2476 VDWAALS = 2700.3641 - EELEC = -21119.6656 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60486.4222 - Density = 0.9808 - DV/DL = -62.7239 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 353000 TIME(PS) = 726.000 TEMP(K) = 296.82 PRESS = 0.0 - Etot = -15485.2216 EKtot = 3521.9431 EPtot = -19007.1647 - BOND = 24.7928 ANGLE = 25.1818 DIHED = 19.2664 - 1-4 NB = 18.1433 1-4 EEL = -675.2476 VDWAALS = 2700.3641 - EELEC = -21119.6656 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60486.4222 - Density = 0.9808 - DV/DL = -62.7239 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 354000 TIME(PS) = 728.000 TEMP(K) = 294.95 PRESS = 0.0 - Etot = -15595.9810 EKtot = 3499.6838 EPtot = -19095.6649 - BOND = 19.5611 ANGLE = 28.6194 DIHED = 19.1377 - 1-4 NB = 13.8434 1-4 EEL = -661.7774 VDWAALS = 2746.8644 - EELEC = -21261.9134 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59868.6932 - Density = 0.9909 - DV/DL = -56.4223 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 354000 TIME(PS) = 728.000 TEMP(K) = 294.95 PRESS = 0.0 - Etot = -15595.9810 EKtot = 3499.6838 EPtot = -19095.6649 - BOND = 19.5611 ANGLE = 28.6194 DIHED = 19.1377 - 1-4 NB = 13.8434 1-4 EEL = -661.7774 VDWAALS = 2746.8644 - EELEC = -21261.9134 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59868.6932 - Density = 0.9909 - DV/DL = -56.4223 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 355000 TIME(PS) = 730.000 TEMP(K) = 300.98 PRESS = 0.0 - Etot = -15461.1988 EKtot = 3571.3315 EPtot = -19032.5303 - BOND = 22.6649 ANGLE = 22.8533 DIHED = 18.9800 - 1-4 NB = 14.5695 1-4 EEL = -661.6918 VDWAALS = 2728.7564 - EELEC = -21178.6626 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59868.6932 - Density = 0.9909 - DV/DL = -68.4701 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 355000 TIME(PS) = 730.000 TEMP(K) = 300.98 PRESS = 0.0 - Etot = -15461.1988 EKtot = 3571.3315 EPtot = -19032.5303 - BOND = 22.6649 ANGLE = 22.8533 DIHED = 18.9800 - 1-4 NB = 14.5695 1-4 EEL = -661.6918 VDWAALS = 2728.7564 - EELEC = -21178.6626 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59868.6932 - Density = 0.9909 - DV/DL = -68.4701 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 356000 TIME(PS) = 732.000 TEMP(K) = 297.24 PRESS = 0.0 - Etot = -15521.0086 EKtot = 3526.8540 EPtot = -19047.8626 - BOND = 21.5589 ANGLE = 27.4260 DIHED = 25.0680 - 1-4 NB = 14.2246 1-4 EEL = -664.6377 VDWAALS = 2811.7419 - EELEC = -21283.2444 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59929.6621 - Density = 0.9899 - DV/DL = -56.1899 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 356000 TIME(PS) = 732.000 TEMP(K) = 297.24 PRESS = 0.0 - Etot = -15521.0084 EKtot = 3526.8542 EPtot = -19047.8626 - BOND = 21.5589 ANGLE = 27.4260 DIHED = 25.0680 - 1-4 NB = 14.2246 1-4 EEL = -664.6377 VDWAALS = 2811.7419 - EELEC = -21283.2444 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59929.6621 - Density = 0.9899 - DV/DL = -56.1899 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 357000 TIME(PS) = 734.000 TEMP(K) = 300.38 PRESS = 0.0 - Etot = -15506.5655 EKtot = 3564.1260 EPtot = -19070.6914 - BOND = 16.6623 ANGLE = 32.2020 DIHED = 28.0386 - 1-4 NB = 16.1367 1-4 EEL = -667.9495 VDWAALS = 2774.8629 - EELEC = -21270.6443 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59789.3983 - Density = 0.9922 - DV/DL = -65.3041 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 357000 TIME(PS) = 734.000 TEMP(K) = 300.38 PRESS = 0.0 - Etot = -15506.5655 EKtot = 3564.1260 EPtot = -19070.6914 - BOND = 16.6623 ANGLE = 32.2020 DIHED = 28.0386 - 1-4 NB = 16.1367 1-4 EEL = -667.9495 VDWAALS = 2774.8629 - EELEC = -21270.6443 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59789.3983 - Density = 0.9922 - DV/DL = -65.3041 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 358000 TIME(PS) = 736.000 TEMP(K) = 296.70 PRESS = 0.0 - Etot = -15479.6757 EKtot = 3520.5227 EPtot = -19000.1984 - BOND = 19.0005 ANGLE = 26.7962 DIHED = 18.6355 - 1-4 NB = 17.4264 1-4 EEL = -667.6019 VDWAALS = 2693.5272 - EELEC = -21107.9822 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59895.0767 - Density = 0.9905 - DV/DL = -61.9646 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 358000 TIME(PS) = 736.000 TEMP(K) = 296.70 PRESS = 0.0 - Etot = -15479.6757 EKtot = 3520.5227 EPtot = -19000.1984 - BOND = 19.0005 ANGLE = 26.7962 DIHED = 18.6355 - 1-4 NB = 17.4264 1-4 EEL = -667.6019 VDWAALS = 2693.5272 - EELEC = -21107.9822 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59895.0767 - Density = 0.9905 - DV/DL = -61.9646 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 359000 TIME(PS) = 738.000 TEMP(K) = 298.67 PRESS = 0.0 - Etot = -15581.5681 EKtot = 3543.8792 EPtot = -19125.4472 - BOND = 23.9293 ANGLE = 20.4923 DIHED = 26.6581 - 1-4 NB = 14.8384 1-4 EEL = -666.0839 VDWAALS = 2716.6954 - EELEC = -21261.9769 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59877.0841 - Density = 0.9908 - DV/DL = -60.8800 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 359000 TIME(PS) = 738.000 TEMP(K) = 298.67 PRESS = 0.0 - Etot = -15581.5681 EKtot = 3543.8792 EPtot = -19125.4472 - BOND = 23.9293 ANGLE = 20.4923 DIHED = 26.6581 - 1-4 NB = 14.8384 1-4 EEL = -666.0839 VDWAALS = 2716.6954 - EELEC = -21261.9769 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59877.0841 - Density = 0.9908 - DV/DL = -60.8800 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 360000 TIME(PS) = 740.000 TEMP(K) = 301.39 PRESS = 0.0 - Etot = -15425.9484 EKtot = 3576.1958 EPtot = -19002.1442 - BOND = 22.3664 ANGLE = 17.9591 DIHED = 30.7545 - 1-4 NB = 17.0349 1-4 EEL = -668.1195 VDWAALS = 2756.4913 - EELEC = -21178.6309 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.0455 - Density = 0.9856 - DV/DL = -60.7480 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 360000 TIME(PS) = 740.000 TEMP(K) = 301.39 PRESS = 0.0 - Etot = -15425.9484 EKtot = 3576.1958 EPtot = -19002.1442 - BOND = 22.3664 ANGLE = 17.9591 DIHED = 30.7545 - 1-4 NB = 17.0349 1-4 EEL = -668.1195 VDWAALS = 2756.4913 - EELEC = -21178.6309 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.0455 - Density = 0.9856 - DV/DL = -60.7480 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 361000 TIME(PS) = 742.000 TEMP(K) = 301.64 PRESS = 0.0 - Etot = -15494.9208 EKtot = 3579.1108 EPtot = -19074.0316 - BOND = 27.6309 ANGLE = 21.5729 DIHED = 23.0670 - 1-4 NB = 16.7380 1-4 EEL = -670.1759 VDWAALS = 2817.4438 - EELEC = -21310.3084 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59799.1891 - Density = 0.9920 - DV/DL = -55.1004 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 361000 TIME(PS) = 742.000 TEMP(K) = 301.64 PRESS = 0.0 - Etot = -15494.9208 EKtot = 3579.1108 EPtot = -19074.0316 - BOND = 27.6309 ANGLE = 21.5729 DIHED = 23.0670 - 1-4 NB = 16.7380 1-4 EEL = -670.1759 VDWAALS = 2817.4438 - EELEC = -21310.3084 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59799.1891 - Density = 0.9920 - DV/DL = -55.1004 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 362000 TIME(PS) = 744.000 TEMP(K) = 295.69 PRESS = 0.0 - Etot = -15480.3873 EKtot = 3508.5374 EPtot = -18988.9247 - BOND = 27.9033 ANGLE = 18.3319 DIHED = 21.9698 - 1-4 NB = 19.7633 1-4 EEL = -673.4282 VDWAALS = 2700.4520 - EELEC = -21103.9168 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60188.4592 - Density = 0.9856 - DV/DL = -57.7372 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 362000 TIME(PS) = 744.000 TEMP(K) = 295.69 PRESS = 0.0 - Etot = -15480.3873 EKtot = 3508.5374 EPtot = -18988.9247 - BOND = 27.9033 ANGLE = 18.3319 DIHED = 21.9698 - 1-4 NB = 19.7633 1-4 EEL = -673.4282 VDWAALS = 2700.4520 - EELEC = -21103.9168 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60188.4592 - Density = 0.9856 - DV/DL = -57.7372 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 363000 TIME(PS) = 746.000 TEMP(K) = 299.76 PRESS = 0.0 - Etot = -15472.7174 EKtot = 3556.7822 EPtot = -19029.4997 - BOND = 22.9832 ANGLE = 27.9681 DIHED = 27.8910 - 1-4 NB = 14.8850 1-4 EEL = -660.2830 VDWAALS = 2638.3068 - EELEC = -21101.2509 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59930.8926 - Density = 0.9899 - DV/DL = -61.4763 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 363000 TIME(PS) = 746.000 TEMP(K) = 299.76 PRESS = 0.0 - Etot = -15472.7174 EKtot = 3556.7822 EPtot = -19029.4997 - BOND = 22.9832 ANGLE = 27.9681 DIHED = 27.8910 - 1-4 NB = 14.8850 1-4 EEL = -660.2830 VDWAALS = 2638.3068 - EELEC = -21101.2509 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59930.8926 - Density = 0.9899 - DV/DL = -61.4763 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 364000 TIME(PS) = 748.000 TEMP(K) = 285.38 PRESS = 0.0 - Etot = -15580.2472 EKtot = 3386.2166 EPtot = -18966.4638 - BOND = 21.8385 ANGLE = 26.2536 DIHED = 21.9311 - 1-4 NB = 15.7462 1-4 EEL = -667.3275 VDWAALS = 2689.5183 - EELEC = -21074.4240 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60327.4989 - Density = 0.9834 - DV/DL = -59.9546 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 364000 TIME(PS) = 748.000 TEMP(K) = 285.38 PRESS = 0.0 - Etot = -15580.2472 EKtot = 3386.2166 EPtot = -18966.4638 - BOND = 21.8385 ANGLE = 26.2536 DIHED = 21.9311 - 1-4 NB = 15.7462 1-4 EEL = -667.3275 VDWAALS = 2689.5183 - EELEC = -21074.4240 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60327.4989 - Density = 0.9834 - DV/DL = -59.9546 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 365000 TIME(PS) = 750.000 TEMP(K) = 296.87 PRESS = 0.0 - Etot = -15500.6174 EKtot = 3522.5540 EPtot = -19023.1714 - BOND = 19.4850 ANGLE = 26.2845 DIHED = 25.5103 - 1-4 NB = 15.4664 1-4 EEL = -674.3760 VDWAALS = 2741.9678 - EELEC = -21177.5094 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60398.7804 - Density = 0.9822 - DV/DL = -56.2857 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 365000 TIME(PS) = 750.000 TEMP(K) = 296.87 PRESS = 0.0 - Etot = -15500.6174 EKtot = 3522.5540 EPtot = -19023.1714 - BOND = 19.4850 ANGLE = 26.2845 DIHED = 25.5103 - 1-4 NB = 15.4664 1-4 EEL = -674.3760 VDWAALS = 2741.9678 - EELEC = -21177.5094 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60398.7804 - Density = 0.9822 - DV/DL = -56.2857 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 366000 TIME(PS) = 752.000 TEMP(K) = 296.47 PRESS = 0.0 - Etot = -15527.2727 EKtot = 3517.7683 EPtot = -19045.0410 - BOND = 29.2275 ANGLE = 20.3887 DIHED = 25.6651 - 1-4 NB = 16.0899 1-4 EEL = -671.3876 VDWAALS = 2826.7274 - EELEC = -21291.7521 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60238.0535 - Density = 0.9848 - DV/DL = -51.8808 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 366000 TIME(PS) = 752.000 TEMP(K) = 296.47 PRESS = 0.0 - Etot = -15527.2727 EKtot = 3517.7683 EPtot = -19045.0410 - BOND = 29.2275 ANGLE = 20.3887 DIHED = 25.6651 - 1-4 NB = 16.0899 1-4 EEL = -671.3876 VDWAALS = 2826.7274 - EELEC = -21291.7521 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60238.0535 - Density = 0.9848 - DV/DL = -51.8808 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 367000 TIME(PS) = 754.000 TEMP(K) = 299.02 PRESS = 0.0 - Etot = -15593.7337 EKtot = 3548.0010 EPtot = -19141.7347 - BOND = 33.5598 ANGLE = 24.3183 DIHED = 22.4124 - 1-4 NB = 18.2292 1-4 EEL = -670.2680 VDWAALS = 2881.1020 - EELEC = -21451.0885 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60103.0420 - Density = 0.9870 - DV/DL = -64.5952 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 367000 TIME(PS) = 754.000 TEMP(K) = 299.02 PRESS = 0.0 - Etot = -15593.7337 EKtot = 3548.0010 EPtot = -19141.7347 - BOND = 33.5598 ANGLE = 24.3183 DIHED = 22.4124 - 1-4 NB = 18.2292 1-4 EEL = -670.2680 VDWAALS = 2881.1020 - EELEC = -21451.0885 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60103.0420 - Density = 0.9870 - DV/DL = -64.5952 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 368000 TIME(PS) = 756.000 TEMP(K) = 302.97 PRESS = 0.0 - Etot = -15503.6477 EKtot = 3594.8408 EPtot = -19098.4885 - BOND = 19.8435 ANGLE = 24.8165 DIHED = 21.8866 - 1-4 NB = 13.1306 1-4 EEL = -664.2379 VDWAALS = 2828.4340 - EELEC = -21342.3618 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59281.9700 - Density = 1.0007 - DV/DL = -56.9597 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 368000 TIME(PS) = 756.000 TEMP(K) = 302.97 PRESS = 0.0 - Etot = -15503.6477 EKtot = 3594.8408 EPtot = -19098.4885 - BOND = 19.8435 ANGLE = 24.8165 DIHED = 21.8866 - 1-4 NB = 13.1306 1-4 EEL = -664.2379 VDWAALS = 2828.4340 - EELEC = -21342.3618 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59281.9700 - Density = 1.0007 - DV/DL = -56.9597 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 369000 TIME(PS) = 758.000 TEMP(K) = 297.70 PRESS = 0.0 - Etot = -15459.1774 EKtot = 3532.3130 EPtot = -18991.4904 - BOND = 15.7618 ANGLE = 23.3783 DIHED = 21.9265 - 1-4 NB = 13.5062 1-4 EEL = -664.7416 VDWAALS = 2771.3578 - EELEC = -21172.6793 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59732.9363 - Density = 0.9931 - DV/DL = -54.2178 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 369000 TIME(PS) = 758.000 TEMP(K) = 297.70 PRESS = 0.0 - Etot = -15459.1774 EKtot = 3532.3130 EPtot = -18991.4904 - BOND = 15.7618 ANGLE = 23.3783 DIHED = 21.9265 - 1-4 NB = 13.5062 1-4 EEL = -664.7416 VDWAALS = 2771.3578 - EELEC = -21172.6793 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59732.9363 - Density = 0.9931 - DV/DL = -54.2178 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 370000 TIME(PS) = 760.000 TEMP(K) = 296.24 PRESS = 0.0 - Etot = -15619.1093 EKtot = 3515.0278 EPtot = -19134.1371 - BOND = 24.3764 ANGLE = 21.2383 DIHED = 20.6887 - 1-4 NB = 17.0738 1-4 EEL = -668.3629 VDWAALS = 2821.9090 - EELEC = -21371.0604 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59462.2832 - Density = 0.9977 - DV/DL = -51.7634 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 370000 TIME(PS) = 760.000 TEMP(K) = 296.24 PRESS = 0.0 - Etot = -15619.1093 EKtot = 3515.0278 EPtot = -19134.1371 - BOND = 24.3764 ANGLE = 21.2383 DIHED = 20.6887 - 1-4 NB = 17.0738 1-4 EEL = -668.3629 VDWAALS = 2821.9090 - EELEC = -21371.0604 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59462.2832 - Density = 0.9977 - DV/DL = -51.7634 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 371000 TIME(PS) = 762.000 TEMP(K) = 289.74 PRESS = 0.0 - Etot = -15678.2300 EKtot = 3437.8926 EPtot = -19116.1225 - BOND = 17.7972 ANGLE = 25.2666 DIHED = 24.6694 - 1-4 NB = 17.9960 1-4 EEL = -665.7766 VDWAALS = 2882.5181 - EELEC = -21418.5932 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59829.8852 - Density = 0.9915 - DV/DL = -65.9709 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 371000 TIME(PS) = 762.000 TEMP(K) = 289.74 PRESS = 0.0 - Etot = -15678.2300 EKtot = 3437.8926 EPtot = -19116.1225 - BOND = 17.7972 ANGLE = 25.2666 DIHED = 24.6694 - 1-4 NB = 17.9960 1-4 EEL = -665.7766 VDWAALS = 2882.5181 - EELEC = -21418.5932 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59829.8852 - Density = 0.9915 - DV/DL = -65.9709 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 372000 TIME(PS) = 764.000 TEMP(K) = 296.57 PRESS = 0.0 - Etot = -15394.3929 EKtot = 3518.9351 EPtot = -18913.3280 - BOND = 29.3980 ANGLE = 17.7093 DIHED = 19.9662 - 1-4 NB = 16.8109 1-4 EEL = -666.0421 VDWAALS = 2655.9006 - EELEC = -20987.0709 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60262.3738 - Density = 0.9844 - DV/DL = -58.1578 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 372000 TIME(PS) = 764.000 TEMP(K) = 296.57 PRESS = 0.0 - Etot = -15394.3929 EKtot = 3518.9351 EPtot = -18913.3280 - BOND = 29.3980 ANGLE = 17.7093 DIHED = 19.9662 - 1-4 NB = 16.8109 1-4 EEL = -666.0421 VDWAALS = 2655.9006 - EELEC = -20987.0709 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60262.3738 - Density = 0.9844 - DV/DL = -58.1578 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 373000 TIME(PS) = 766.000 TEMP(K) = 287.62 PRESS = 0.0 - Etot = -15650.1509 EKtot = 3412.7861 EPtot = -19062.9371 - BOND = 14.3073 ANGLE = 22.6063 DIHED = 29.7307 - 1-4 NB = 16.2862 1-4 EEL = -668.6334 VDWAALS = 2810.5704 - EELEC = -21287.8045 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59971.4022 - Density = 0.9892 - DV/DL = -61.1365 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 373000 TIME(PS) = 766.000 TEMP(K) = 287.62 PRESS = 0.0 - Etot = -15650.1509 EKtot = 3412.7861 EPtot = -19062.9371 - BOND = 14.3073 ANGLE = 22.6063 DIHED = 29.7307 - 1-4 NB = 16.2862 1-4 EEL = -668.6334 VDWAALS = 2810.5704 - EELEC = -21287.8045 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59971.4022 - Density = 0.9892 - DV/DL = -61.1365 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 374000 TIME(PS) = 768.000 TEMP(K) = 300.62 PRESS = 0.0 - Etot = -15524.6388 EKtot = 3567.0615 EPtot = -19091.7003 - BOND = 19.6153 ANGLE = 22.7097 DIHED = 18.5286 - 1-4 NB = 15.1625 1-4 EEL = -657.6459 VDWAALS = 2892.8569 - EELEC = -21402.9272 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60081.9937 - Density = 0.9874 - DV/DL = -57.7342 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 374000 TIME(PS) = 768.000 TEMP(K) = 300.62 PRESS = 0.0 - Etot = -15524.6388 EKtot = 3567.0615 EPtot = -19091.7003 - BOND = 19.6153 ANGLE = 22.7097 DIHED = 18.5286 - 1-4 NB = 15.1625 1-4 EEL = -657.6459 VDWAALS = 2892.8569 - EELEC = -21402.9272 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60081.9937 - Density = 0.9874 - DV/DL = -57.7342 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 375000 TIME(PS) = 770.000 TEMP(K) = 291.76 PRESS = 0.0 - Etot = -15556.9052 EKtot = 3461.8379 EPtot = -19018.7431 - BOND = 16.7669 ANGLE = 28.1082 DIHED = 23.9831 - 1-4 NB = 15.5236 1-4 EEL = -668.9978 VDWAALS = 2869.9529 - EELEC = -21304.0800 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60244.5641 - Density = 0.9847 - DV/DL = -57.4114 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 375000 TIME(PS) = 770.000 TEMP(K) = 291.76 PRESS = 0.0 - Etot = -15556.9052 EKtot = 3461.8379 EPtot = -19018.7431 - BOND = 16.7669 ANGLE = 28.1082 DIHED = 23.9831 - 1-4 NB = 15.5236 1-4 EEL = -668.9978 VDWAALS = 2869.9529 - EELEC = -21304.0800 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60244.5641 - Density = 0.9847 - DV/DL = -57.4114 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 376000 TIME(PS) = 772.000 TEMP(K) = 293.32 PRESS = 0.0 - Etot = -15431.9528 EKtot = 3480.3984 EPtot = -18912.3513 - BOND = 19.6215 ANGLE = 20.7494 DIHED = 27.0094 - 1-4 NB = 16.8994 1-4 EEL = -670.8035 VDWAALS = 2705.2086 - EELEC = -21031.0361 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59922.7335 - Density = 0.9900 - DV/DL = -62.6857 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 376000 TIME(PS) = 772.000 TEMP(K) = 293.32 PRESS = 0.0 - Etot = -15431.9528 EKtot = 3480.3984 EPtot = -18912.3513 - BOND = 19.6215 ANGLE = 20.7494 DIHED = 27.0094 - 1-4 NB = 16.8994 1-4 EEL = -670.8035 VDWAALS = 2705.2086 - EELEC = -21031.0361 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59922.7335 - Density = 0.9900 - DV/DL = -62.6857 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 377000 TIME(PS) = 774.000 TEMP(K) = 292.31 PRESS = 0.0 - Etot = -15612.4927 EKtot = 3468.4297 EPtot = -19080.9224 - BOND = 21.6523 ANGLE = 19.9389 DIHED = 20.3340 - 1-4 NB = 18.6900 1-4 EEL = -665.1011 VDWAALS = 2782.1351 - EELEC = -21278.5717 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59616.5080 - Density = 0.9951 - DV/DL = -57.6085 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 377000 TIME(PS) = 774.000 TEMP(K) = 292.31 PRESS = 0.0 - Etot = -15612.4927 EKtot = 3468.4297 EPtot = -19080.9224 - BOND = 21.6523 ANGLE = 19.9389 DIHED = 20.3340 - 1-4 NB = 18.6900 1-4 EEL = -665.1011 VDWAALS = 2782.1351 - EELEC = -21278.5717 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59616.5080 - Density = 0.9951 - DV/DL = -57.6085 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 378000 TIME(PS) = 776.000 TEMP(K) = 307.19 PRESS = 0.0 - Etot = -15459.7453 EKtot = 3645.0210 EPtot = -19104.7663 - BOND = 21.7960 ANGLE = 22.2359 DIHED = 28.0285 - 1-4 NB = 15.4037 1-4 EEL = -660.7355 VDWAALS = 2697.0917 - EELEC = -21228.5867 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60010.7313 - Density = 0.9885 - DV/DL = -58.8084 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 378000 TIME(PS) = 776.000 TEMP(K) = 307.19 PRESS = 0.0 - Etot = -15459.7453 EKtot = 3645.0210 EPtot = -19104.7663 - BOND = 21.7960 ANGLE = 22.2359 DIHED = 28.0285 - 1-4 NB = 15.4037 1-4 EEL = -660.7355 VDWAALS = 2697.0917 - EELEC = -21228.5867 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60010.7313 - Density = 0.9885 - DV/DL = -58.8084 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 379000 TIME(PS) = 778.000 TEMP(K) = 297.44 PRESS = 0.0 - Etot = -15410.7167 EKtot = 3529.2368 EPtot = -18939.9535 - BOND = 20.1579 ANGLE = 26.7345 DIHED = 23.1361 - 1-4 NB = 13.7320 1-4 EEL = -662.4061 VDWAALS = 2679.7522 - EELEC = -21041.0600 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60212.1843 - Density = 0.9852 - DV/DL = -62.1213 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 379000 TIME(PS) = 778.000 TEMP(K) = 297.44 PRESS = 0.0 - Etot = -15410.7167 EKtot = 3529.2368 EPtot = -18939.9535 - BOND = 20.1579 ANGLE = 26.7345 DIHED = 23.1361 - 1-4 NB = 13.7320 1-4 EEL = -662.4061 VDWAALS = 2679.7522 - EELEC = -21041.0600 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60212.1843 - Density = 0.9852 - DV/DL = -62.1213 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 380000 TIME(PS) = 780.000 TEMP(K) = 289.65 PRESS = 0.0 - Etot = -15587.1382 EKtot = 3436.8416 EPtot = -19023.9798 - BOND = 16.3750 ANGLE = 30.2598 DIHED = 22.8343 - 1-4 NB = 15.0412 1-4 EEL = -667.3783 VDWAALS = 2774.3737 - EELEC = -21215.4853 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59999.7133 - Density = 0.9887 - DV/DL = -54.3865 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 380000 TIME(PS) = 780.000 TEMP(K) = 289.65 PRESS = 0.0 - Etot = -15587.1382 EKtot = 3436.8416 EPtot = -19023.9798 - BOND = 16.3750 ANGLE = 30.2598 DIHED = 22.8343 - 1-4 NB = 15.0412 1-4 EEL = -667.3783 VDWAALS = 2774.3737 - EELEC = -21215.4853 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59999.7133 - Density = 0.9887 - DV/DL = -54.3865 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 381000 TIME(PS) = 782.000 TEMP(K) = 295.58 PRESS = 0.0 - Etot = -15473.8549 EKtot = 3507.2151 EPtot = -18981.0700 - BOND = 26.4114 ANGLE = 25.3381 DIHED = 28.2758 - 1-4 NB = 13.7710 1-4 EEL = -669.8900 VDWAALS = 2638.6512 - EELEC = -21043.6276 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59841.8641 - Density = 0.9913 - DV/DL = -52.8495 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 381000 TIME(PS) = 782.000 TEMP(K) = 295.58 PRESS = 0.0 - Etot = -15473.8549 EKtot = 3507.2151 EPtot = -18981.0700 - BOND = 26.4114 ANGLE = 25.3381 DIHED = 28.2758 - 1-4 NB = 13.7710 1-4 EEL = -669.8900 VDWAALS = 2638.6512 - EELEC = -21043.6276 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59841.8641 - Density = 0.9913 - DV/DL = -52.8495 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 382000 TIME(PS) = 784.000 TEMP(K) = 300.00 PRESS = 0.0 - Etot = -15387.6036 EKtot = 3559.6831 EPtot = -18947.2867 - BOND = 21.0623 ANGLE = 23.9755 DIHED = 15.5812 - 1-4 NB = 13.9770 1-4 EEL = -657.8499 VDWAALS = 2705.0925 - EELEC = -21069.1253 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60001.3529 - Density = 0.9887 - DV/DL = -59.6015 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 382000 TIME(PS) = 784.000 TEMP(K) = 300.00 PRESS = 0.0 - Etot = -15387.6036 EKtot = 3559.6831 EPtot = -18947.2867 - BOND = 21.0623 ANGLE = 23.9755 DIHED = 15.5812 - 1-4 NB = 13.9770 1-4 EEL = -657.8499 VDWAALS = 2705.0925 - EELEC = -21069.1253 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60001.3529 - Density = 0.9887 - DV/DL = -59.6015 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 383000 TIME(PS) = 786.000 TEMP(K) = 298.46 PRESS = 0.0 - Etot = -15444.6380 EKtot = 3541.3792 EPtot = -18986.0171 - BOND = 23.7361 ANGLE = 27.7890 DIHED = 21.9002 - 1-4 NB = 15.1127 1-4 EEL = -666.2042 VDWAALS = 2726.2799 - EELEC = -21134.6308 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.9651 - Density = 0.9843 - DV/DL = -56.8583 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 383000 TIME(PS) = 786.000 TEMP(K) = 298.46 PRESS = 0.0 - Etot = -15444.6380 EKtot = 3541.3792 EPtot = -18986.0171 - BOND = 23.7361 ANGLE = 27.7890 DIHED = 21.9002 - 1-4 NB = 15.1127 1-4 EEL = -666.2042 VDWAALS = 2726.2799 - EELEC = -21134.6308 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.9651 - Density = 0.9843 - DV/DL = -56.8583 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 384000 TIME(PS) = 788.000 TEMP(K) = 299.77 PRESS = 0.0 - Etot = -15394.0751 EKtot = 3556.9324 EPtot = -18951.0075 - BOND = 20.2282 ANGLE = 25.9520 DIHED = 21.5305 - 1-4 NB = 16.3295 1-4 EEL = -663.4645 VDWAALS = 2767.8186 - EELEC = -21139.4017 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60291.8352 - Density = 0.9839 - DV/DL = -55.6389 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 384000 TIME(PS) = 788.000 TEMP(K) = 299.77 PRESS = 0.0 - Etot = -15394.0751 EKtot = 3556.9324 EPtot = -18951.0075 - BOND = 20.2282 ANGLE = 25.9520 DIHED = 21.5305 - 1-4 NB = 16.3295 1-4 EEL = -663.4645 VDWAALS = 2767.8186 - EELEC = -21139.4017 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60291.8352 - Density = 0.9839 - DV/DL = -55.6389 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 385000 TIME(PS) = 790.000 TEMP(K) = 300.16 PRESS = 0.0 - Etot = -15469.0256 EKtot = 3561.6013 EPtot = -19030.6269 - BOND = 21.5944 ANGLE = 21.4749 DIHED = 24.6502 - 1-4 NB = 16.8090 1-4 EEL = -671.8978 VDWAALS = 2816.2791 - EELEC = -21259.5367 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.0404 - Density = 0.9827 - DV/DL = -59.2479 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 385000 TIME(PS) = 790.000 TEMP(K) = 300.16 PRESS = 0.0 - Etot = -15469.0256 EKtot = 3561.6013 EPtot = -19030.6269 - BOND = 21.5944 ANGLE = 21.4749 DIHED = 24.6502 - 1-4 NB = 16.8090 1-4 EEL = -671.8978 VDWAALS = 2816.2791 - EELEC = -21259.5367 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.0404 - Density = 0.9827 - DV/DL = -59.2479 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 386000 TIME(PS) = 792.000 TEMP(K) = 297.61 PRESS = 0.0 - Etot = -15513.9659 EKtot = 3531.2827 EPtot = -19045.2486 - BOND = 22.7611 ANGLE = 23.0842 DIHED = 30.0197 - 1-4 NB = 15.8587 1-4 EEL = -671.8099 VDWAALS = 2873.4345 - EELEC = -21338.5969 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60618.8616 - Density = 0.9786 - DV/DL = -62.7706 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 386000 TIME(PS) = 792.000 TEMP(K) = 297.61 PRESS = 0.0 - Etot = -15513.9659 EKtot = 3531.2827 EPtot = -19045.2486 - BOND = 22.7611 ANGLE = 23.0842 DIHED = 30.0197 - 1-4 NB = 15.8587 1-4 EEL = -671.8099 VDWAALS = 2873.4345 - EELEC = -21338.5969 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60618.8616 - Density = 0.9786 - DV/DL = -62.7706 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 387000 TIME(PS) = 794.000 TEMP(K) = 294.50 PRESS = 0.0 - Etot = -15496.6201 EKtot = 3494.4209 EPtot = -18991.0410 - BOND = 20.3311 ANGLE = 29.1922 DIHED = 28.2191 - 1-4 NB = 19.1037 1-4 EEL = -659.7965 VDWAALS = 2744.7504 - EELEC = -21172.8411 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60586.6408 - Density = 0.9791 - DV/DL = -52.9408 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 387000 TIME(PS) = 794.000 TEMP(K) = 294.50 PRESS = 0.0 - Etot = -15496.6201 EKtot = 3494.4209 EPtot = -18991.0410 - BOND = 20.3311 ANGLE = 29.1922 DIHED = 28.2191 - 1-4 NB = 19.1037 1-4 EEL = -659.7965 VDWAALS = 2744.7504 - EELEC = -21172.8411 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60586.6408 - Density = 0.9791 - DV/DL = -52.9408 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 388000 TIME(PS) = 796.000 TEMP(K) = 297.38 PRESS = 0.0 - Etot = -15536.6160 EKtot = 3528.5442 EPtot = -19065.1602 - BOND = 11.9576 ANGLE = 25.4611 DIHED = 20.5901 - 1-4 NB = 15.4991 1-4 EEL = -661.5239 VDWAALS = 2743.3101 - EELEC = -21220.4542 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60723.4628 - Density = 0.9769 - DV/DL = -54.1587 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 388000 TIME(PS) = 796.000 TEMP(K) = 297.38 PRESS = 0.0 - Etot = -15536.6160 EKtot = 3528.5442 EPtot = -19065.1602 - BOND = 11.9576 ANGLE = 25.4611 DIHED = 20.5901 - 1-4 NB = 15.4991 1-4 EEL = -661.5239 VDWAALS = 2743.3101 - EELEC = -21220.4542 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60723.4628 - Density = 0.9769 - DV/DL = -54.1587 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 389000 TIME(PS) = 798.000 TEMP(K) = 292.66 PRESS = 0.0 - Etot = -15443.7757 EKtot = 3472.5686 EPtot = -18916.3443 - BOND = 23.8949 ANGLE = 22.9565 DIHED = 23.1545 - 1-4 NB = 15.3060 1-4 EEL = -664.9882 VDWAALS = 2685.4634 - EELEC = -21022.1314 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60300.7606 - Density = 0.9838 - DV/DL = -58.7725 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 389000 TIME(PS) = 798.000 TEMP(K) = 292.66 PRESS = 0.0 - Etot = -15443.7757 EKtot = 3472.5686 EPtot = -18916.3443 - BOND = 23.8949 ANGLE = 22.9565 DIHED = 23.1545 - 1-4 NB = 15.3060 1-4 EEL = -664.9882 VDWAALS = 2685.4634 - EELEC = -21022.1314 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60300.7606 - Density = 0.9838 - DV/DL = -58.7725 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 390000 TIME(PS) = 800.000 TEMP(K) = 295.03 PRESS = 0.0 - Etot = -15469.4288 EKtot = 3500.6670 EPtot = -18970.0958 - BOND = 19.7149 ANGLE = 21.5223 DIHED = 21.0274 - 1-4 NB = 12.2139 1-4 EEL = -653.4431 VDWAALS = 2896.9140 - EELEC = -21288.0451 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60308.6807 - Density = 0.9837 - DV/DL = -58.7735 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 390000 TIME(PS) = 800.000 TEMP(K) = 295.03 PRESS = 0.0 - Etot = -15469.4288 EKtot = 3500.6670 EPtot = -18970.0958 - BOND = 19.7149 ANGLE = 21.5223 DIHED = 21.0274 - 1-4 NB = 12.2139 1-4 EEL = -653.4431 VDWAALS = 2896.9140 - EELEC = -21288.0451 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60308.6807 - Density = 0.9837 - DV/DL = -58.7735 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 391000 TIME(PS) = 802.000 TEMP(K) = 297.91 PRESS = 0.0 - Etot = -15497.2094 EKtot = 3534.8916 EPtot = -19032.1010 - BOND = 16.8461 ANGLE = 21.1427 DIHED = 24.9990 - 1-4 NB = 17.5753 1-4 EEL = -667.3427 VDWAALS = 2602.2001 - EELEC = -21047.5215 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60702.2112 - Density = 0.9773 - DV/DL = -57.4776 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 391000 TIME(PS) = 802.000 TEMP(K) = 297.91 PRESS = 0.0 - Etot = -15497.2094 EKtot = 3534.8916 EPtot = -19032.1010 - BOND = 16.8461 ANGLE = 21.1427 DIHED = 24.9990 - 1-4 NB = 17.5753 1-4 EEL = -667.3427 VDWAALS = 2602.2001 - EELEC = -21047.5215 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60702.2112 - Density = 0.9773 - DV/DL = -57.4776 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 392000 TIME(PS) = 804.000 TEMP(K) = 291.10 PRESS = 0.0 - Etot = -15627.8863 EKtot = 3454.1042 EPtot = -19081.9905 - BOND = 21.3640 ANGLE = 28.4435 DIHED = 22.2110 - 1-4 NB = 15.1971 1-4 EEL = -669.6626 VDWAALS = 2826.8302 - EELEC = -21326.3735 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60303.9219 - Density = 0.9837 - DV/DL = -65.8346 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 392000 TIME(PS) = 804.000 TEMP(K) = 291.10 PRESS = 0.0 - Etot = -15627.8863 EKtot = 3454.1042 EPtot = -19081.9905 - BOND = 21.3640 ANGLE = 28.4435 DIHED = 22.2110 - 1-4 NB = 15.1971 1-4 EEL = -669.6626 VDWAALS = 2826.8302 - EELEC = -21326.3735 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60303.9219 - Density = 0.9837 - DV/DL = -65.8346 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 393000 TIME(PS) = 806.000 TEMP(K) = 294.83 PRESS = 0.0 - Etot = -15597.1452 EKtot = 3498.2788 EPtot = -19095.4240 - BOND = 25.1754 ANGLE = 23.6930 DIHED = 24.1337 - 1-4 NB = 15.7862 1-4 EEL = -668.0640 VDWAALS = 2806.6326 - EELEC = -21322.7808 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60174.5145 - Density = 0.9859 - DV/DL = -64.7394 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 393000 TIME(PS) = 806.000 TEMP(K) = 294.83 PRESS = 0.0 - Etot = -15597.1452 EKtot = 3498.2788 EPtot = -19095.4240 - BOND = 25.1754 ANGLE = 23.6930 DIHED = 24.1337 - 1-4 NB = 15.7862 1-4 EEL = -668.0640 VDWAALS = 2806.6326 - EELEC = -21322.7808 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60174.5145 - Density = 0.9859 - DV/DL = -64.7394 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 394000 TIME(PS) = 808.000 TEMP(K) = 299.72 PRESS = 0.0 - Etot = -15443.1571 EKtot = 3556.3823 EPtot = -18999.5394 - BOND = 19.0088 ANGLE = 27.5048 DIHED = 16.6733 - 1-4 NB = 15.9906 1-4 EEL = -664.5824 VDWAALS = 2800.7381 - EELEC = -21214.8726 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59985.8773 - Density = 0.9890 - DV/DL = -63.6781 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 394000 TIME(PS) = 808.000 TEMP(K) = 299.72 PRESS = 0.0 - Etot = -15443.1571 EKtot = 3556.3823 EPtot = -18999.5394 - BOND = 19.0088 ANGLE = 27.5048 DIHED = 16.6733 - 1-4 NB = 15.9906 1-4 EEL = -664.5824 VDWAALS = 2800.7381 - EELEC = -21214.8726 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59985.8773 - Density = 0.9890 - DV/DL = -63.6781 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 395000 TIME(PS) = 810.000 TEMP(K) = 294.95 PRESS = 0.0 - Etot = -15497.6144 EKtot = 3499.7791 EPtot = -18997.3935 - BOND = 17.8727 ANGLE = 27.7088 DIHED = 19.6480 - 1-4 NB = 17.6150 1-4 EEL = -661.3846 VDWAALS = 2683.1462 - EELEC = -21101.9997 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60564.3750 - Density = 0.9795 - DV/DL = -63.4016 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 395000 TIME(PS) = 810.000 TEMP(K) = 294.95 PRESS = 0.0 - Etot = -15497.6144 EKtot = 3499.7791 EPtot = -18997.3935 - BOND = 17.8727 ANGLE = 27.7088 DIHED = 19.6480 - 1-4 NB = 17.6150 1-4 EEL = -661.3846 VDWAALS = 2683.1462 - EELEC = -21101.9997 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60564.3750 - Density = 0.9795 - DV/DL = -63.4016 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 396000 TIME(PS) = 812.000 TEMP(K) = 302.25 PRESS = 0.0 - Etot = -15501.0665 EKtot = 3586.3162 EPtot = -19087.3827 - BOND = 14.6989 ANGLE = 20.2812 DIHED = 26.3304 - 1-4 NB = 13.9925 1-4 EEL = -664.9669 VDWAALS = 2733.4470 - EELEC = -21231.1658 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60625.5340 - Density = 0.9785 - DV/DL = -53.1125 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 396000 TIME(PS) = 812.000 TEMP(K) = 302.25 PRESS = 0.0 - Etot = -15501.0665 EKtot = 3586.3162 EPtot = -19087.3827 - BOND = 14.6989 ANGLE = 20.2812 DIHED = 26.3304 - 1-4 NB = 13.9925 1-4 EEL = -664.9669 VDWAALS = 2733.4470 - EELEC = -21231.1658 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60625.5340 - Density = 0.9785 - DV/DL = -53.1125 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 397000 TIME(PS) = 814.000 TEMP(K) = 297.31 PRESS = 0.0 - Etot = -15464.9392 EKtot = 3527.7671 EPtot = -18992.7063 - BOND = 26.6778 ANGLE = 25.3551 DIHED = 24.8498 - 1-4 NB = 15.6934 1-4 EEL = -665.8931 VDWAALS = 2634.8250 - EELEC = -21054.2142 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60421.2111 - Density = 0.9818 - DV/DL = -61.5351 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 397000 TIME(PS) = 814.000 TEMP(K) = 297.31 PRESS = 0.0 - Etot = -15464.9392 EKtot = 3527.7671 EPtot = -18992.7063 - BOND = 26.6778 ANGLE = 25.3551 DIHED = 24.8498 - 1-4 NB = 15.6934 1-4 EEL = -665.8931 VDWAALS = 2634.8250 - EELEC = -21054.2142 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60421.2111 - Density = 0.9818 - DV/DL = -61.5351 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 398000 TIME(PS) = 816.000 TEMP(K) = 291.58 PRESS = 0.0 - Etot = -15443.9438 EKtot = 3459.7266 EPtot = -18903.6703 - BOND = 27.5562 ANGLE = 22.0669 DIHED = 20.1926 - 1-4 NB = 17.2783 1-4 EEL = -674.8983 VDWAALS = 2778.0754 - EELEC = -21093.9416 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60012.8907 - Density = 0.9885 - DV/DL = -64.9631 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 398000 TIME(PS) = 816.000 TEMP(K) = 291.58 PRESS = 0.0 - Etot = -15443.9438 EKtot = 3459.7266 EPtot = -18903.6703 - BOND = 27.5562 ANGLE = 22.0669 DIHED = 20.1926 - 1-4 NB = 17.2783 1-4 EEL = -674.8983 VDWAALS = 2778.0754 - EELEC = -21093.9416 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60012.8907 - Density = 0.9885 - DV/DL = -64.9631 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 399000 TIME(PS) = 818.000 TEMP(K) = 296.68 PRESS = 0.0 - Etot = -15474.5991 EKtot = 3520.2056 EPtot = -18994.8047 - BOND = 25.7932 ANGLE = 22.8242 DIHED = 21.3598 - 1-4 NB = 17.1177 1-4 EEL = -661.0849 VDWAALS = 2644.3573 - EELEC = -21065.1719 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60358.3391 - Density = 0.9829 - DV/DL = -52.0982 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 399000 TIME(PS) = 818.000 TEMP(K) = 296.68 PRESS = 0.0 - Etot = -15474.5991 EKtot = 3520.2056 EPtot = -18994.8047 - BOND = 25.7932 ANGLE = 22.8242 DIHED = 21.3598 - 1-4 NB = 17.1177 1-4 EEL = -661.0849 VDWAALS = 2644.3573 - EELEC = -21065.1719 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60358.3391 - Density = 0.9829 - DV/DL = -52.0982 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 305.20 PRESS = 0.0 - Etot = -15412.1240 EKtot = 3621.3313 EPtot = -19033.4553 - BOND = 19.2247 ANGLE = 25.6419 DIHED = 28.3880 - 1-4 NB = 14.4969 1-4 EEL = -665.0236 VDWAALS = 2731.8589 - EELEC = -21188.0422 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60651.7599 - Density = 0.9781 - DV/DL = -60.3636 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 305.20 PRESS = 0.0 - Etot = -15412.1240 EKtot = 3621.3313 EPtot = -19033.4553 - BOND = 19.2247 ANGLE = 25.6419 DIHED = 28.3880 - 1-4 NB = 14.4969 1-4 EEL = -665.0236 VDWAALS = 2731.8589 - EELEC = -21188.0422 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60651.7599 - Density = 0.9781 - DV/DL = -60.3636 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 297.37 PRESS = 0.0 - Etot = -15512.4756 EKtot = 3528.5065 EPtot = -19040.9821 - BOND = 21.6751 ANGLE = 23.5551 DIHED = 22.8926 - 1-4 NB = 15.8453 1-4 EEL = -665.6306 VDWAALS = 2778.6250 - EELEC = -21237.9446 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60104.6227 - Density = 0.9870 - DV/DL = -58.9875 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.80 PRESS = 0.0 - Etot = 65.3130 EKtot = 45.0820 EPtot = 56.2565 - BOND = 4.1594 ANGLE = 3.8379 DIHED = 3.7490 - 1-4 NB = 1.4654 1-4 EEL = 4.3333 VDWAALS = 67.7031 - EELEC = 99.4443 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 338.0553 - Density = 0.0056 - DV/DL = 3.8200 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 297.37 PRESS = 0.0 - Etot = -15512.4756 EKtot = 3528.5065 EPtot = -19040.9821 - BOND = 21.6751 ANGLE = 23.5551 DIHED = 22.8926 - 1-4 NB = 15.8453 1-4 EEL = -665.6306 VDWAALS = 2778.6250 - EELEC = -21237.9446 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60104.6227 - Density = 0.9870 - DV/DL = -58.9875 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.80 PRESS = 0.0 - Etot = 65.3130 EKtot = 45.0820 EPtot = 56.2565 - BOND = 4.1594 ANGLE = 3.8379 DIHED = 3.7490 - 1-4 NB = 1.4654 1-4 EEL = 4.3333 VDWAALS = 67.7031 - EELEC = 99.4443 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 338.0553 - Density = 0.0056 - DV/DL = 3.8200 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.80 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -58.3979 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -58.3979 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 401000 TIME(PS) = 822.000 TEMP(K) = 301.42 PRESS = 0.0 - Etot = -15398.0563 EKtot = 3576.5100 EPtot = -18974.5664 - BOND = 20.9451 ANGLE = 27.7566 DIHED = 18.9719 - 1-4 NB = 17.8588 1-4 EEL = -666.3743 VDWAALS = 2834.9917 - EELEC = -21228.7161 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59950.1897 - Density = 0.9895 - DV/DL = -62.7145 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 401000 TIME(PS) = 822.000 TEMP(K) = 301.42 PRESS = 0.0 - Etot = -15398.0563 EKtot = 3576.5100 EPtot = -18974.5664 - BOND = 20.9451 ANGLE = 27.7566 DIHED = 18.9719 - 1-4 NB = 17.8588 1-4 EEL = -666.3743 VDWAALS = 2834.9917 - EELEC = -21228.7161 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59950.1897 - Density = 0.9895 - DV/DL = -62.7145 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 402000 TIME(PS) = 824.000 TEMP(K) = 299.86 PRESS = 0.0 - Etot = -15506.5716 EKtot = 3557.9380 EPtot = -19064.5096 - BOND = 20.9430 ANGLE = 23.1883 DIHED = 24.1758 - 1-4 NB = 16.4139 1-4 EEL = -671.8630 VDWAALS = 2793.4077 - EELEC = -21270.7753 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.6052 - Density = 0.9905 - DV/DL = -56.6060 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 402000 TIME(PS) = 824.000 TEMP(K) = 299.86 PRESS = 0.0 - Etot = -15506.5716 EKtot = 3557.9380 EPtot = -19064.5096 - BOND = 20.9430 ANGLE = 23.1883 DIHED = 24.1758 - 1-4 NB = 16.4139 1-4 EEL = -671.8630 VDWAALS = 2793.4077 - EELEC = -21270.7753 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.6052 - Density = 0.9905 - DV/DL = -56.6060 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 403000 TIME(PS) = 826.000 TEMP(K) = 295.94 PRESS = 0.0 - Etot = -15613.3498 EKtot = 3511.5002 EPtot = -19124.8501 - BOND = 13.2047 ANGLE = 21.8317 DIHED = 28.0236 - 1-4 NB = 15.0179 1-4 EEL = -659.3858 VDWAALS = 2842.6783 - EELEC = -21386.2204 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59845.8956 - Density = 0.9913 - DV/DL = -55.6893 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 403000 TIME(PS) = 826.000 TEMP(K) = 295.94 PRESS = 0.0 - Etot = -15613.3498 EKtot = 3511.5002 EPtot = -19124.8501 - BOND = 13.2047 ANGLE = 21.8317 DIHED = 28.0236 - 1-4 NB = 15.0179 1-4 EEL = -659.3858 VDWAALS = 2842.6783 - EELEC = -21386.2204 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59845.8956 - Density = 0.9913 - DV/DL = -55.6893 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 404000 TIME(PS) = 828.000 TEMP(K) = 291.01 PRESS = 0.0 - Etot = -15632.4673 EKtot = 3452.9370 EPtot = -19085.4043 - BOND = 21.1423 ANGLE = 20.4910 DIHED = 24.1594 - 1-4 NB = 18.6796 1-4 EEL = -670.0911 VDWAALS = 2747.2436 - EELEC = -21247.0291 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60273.8914 - Density = 0.9842 - DV/DL = -52.5555 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 404000 TIME(PS) = 828.000 TEMP(K) = 291.01 PRESS = 0.0 - Etot = -15632.4668 EKtot = 3452.9375 EPtot = -19085.4043 - BOND = 21.1423 ANGLE = 20.4910 DIHED = 24.1594 - 1-4 NB = 18.6796 1-4 EEL = -670.0911 VDWAALS = 2747.2436 - EELEC = -21247.0291 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60273.8914 - Density = 0.9842 - DV/DL = -52.5555 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 405000 TIME(PS) = 830.000 TEMP(K) = 299.92 PRESS = 0.0 - Etot = -15520.4778 EKtot = 3558.7163 EPtot = -19079.1941 - BOND = 24.6357 ANGLE = 21.3065 DIHED = 21.8656 - 1-4 NB = 16.5323 1-4 EEL = -672.3904 VDWAALS = 2706.2900 - EELEC = -21197.4339 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59994.4935 - Density = 0.9888 - DV/DL = -54.7063 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 405000 TIME(PS) = 830.000 TEMP(K) = 299.92 PRESS = 0.0 - Etot = -15520.4774 EKtot = 3558.7168 EPtot = -19079.1941 - BOND = 24.6357 ANGLE = 21.3065 DIHED = 21.8656 - 1-4 NB = 16.5323 1-4 EEL = -672.3904 VDWAALS = 2706.2900 - EELEC = -21197.4339 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59994.4935 - Density = 0.9888 - DV/DL = -54.7063 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 406000 TIME(PS) = 832.000 TEMP(K) = 303.66 PRESS = 0.0 - Etot = -15423.8245 EKtot = 3603.1279 EPtot = -19026.9524 - BOND = 19.9253 ANGLE = 21.7569 DIHED = 21.2500 - 1-4 NB = 15.4202 1-4 EEL = -664.2537 VDWAALS = 2843.8498 - EELEC = -21284.9009 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60502.9694 - Density = 0.9805 - DV/DL = -62.7943 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 406000 TIME(PS) = 832.000 TEMP(K) = 303.66 PRESS = 0.0 - Etot = -15423.8245 EKtot = 3603.1279 EPtot = -19026.9524 - BOND = 19.9253 ANGLE = 21.7569 DIHED = 21.2500 - 1-4 NB = 15.4202 1-4 EEL = -664.2537 VDWAALS = 2843.8498 - EELEC = -21284.9009 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60502.9694 - Density = 0.9805 - DV/DL = -62.7943 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 407000 TIME(PS) = 834.000 TEMP(K) = 295.89 PRESS = 0.0 - Etot = -15583.6605 EKtot = 3510.8953 EPtot = -19094.5558 - BOND = 15.4985 ANGLE = 24.3292 DIHED = 24.6110 - 1-4 NB = 14.9275 1-4 EEL = -662.4867 VDWAALS = 2731.6712 - EELEC = -21243.1064 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60219.5187 - Density = 0.9851 - DV/DL = -60.9736 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 407000 TIME(PS) = 834.000 TEMP(K) = 295.89 PRESS = 0.0 - Etot = -15583.6605 EKtot = 3510.8953 EPtot = -19094.5558 - BOND = 15.4985 ANGLE = 24.3292 DIHED = 24.6110 - 1-4 NB = 14.9275 1-4 EEL = -662.4867 VDWAALS = 2731.6712 - EELEC = -21243.1064 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60219.5187 - Density = 0.9851 - DV/DL = -60.9736 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 408000 TIME(PS) = 836.000 TEMP(K) = 285.48 PRESS = 0.0 - Etot = -15652.8155 EKtot = 3387.3853 EPtot = -19040.2008 - BOND = 22.4864 ANGLE = 26.0540 DIHED = 19.4344 - 1-4 NB = 14.9409 1-4 EEL = -669.7675 VDWAALS = 2713.0140 - EELEC = -21166.3629 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59955.1758 - Density = 0.9895 - DV/DL = -51.8357 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 408000 TIME(PS) = 836.000 TEMP(K) = 285.48 PRESS = 0.0 - Etot = -15652.8155 EKtot = 3387.3853 EPtot = -19040.2008 - BOND = 22.4864 ANGLE = 26.0540 DIHED = 19.4344 - 1-4 NB = 14.9409 1-4 EEL = -669.7675 VDWAALS = 2713.0140 - EELEC = -21166.3629 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59955.1758 - Density = 0.9895 - DV/DL = -51.8357 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 409000 TIME(PS) = 838.000 TEMP(K) = 298.21 PRESS = 0.0 - Etot = -15518.0585 EKtot = 3538.4167 EPtot = -19056.4752 - BOND = 31.2255 ANGLE = 25.6461 DIHED = 25.2776 - 1-4 NB = 16.8276 1-4 EEL = -667.6298 VDWAALS = 2734.4933 - EELEC = -21222.3155 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60214.4186 - Density = 0.9852 - DV/DL = -55.3527 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 409000 TIME(PS) = 838.000 TEMP(K) = 298.21 PRESS = 0.0 - Etot = -15518.0585 EKtot = 3538.4167 EPtot = -19056.4752 - BOND = 31.2255 ANGLE = 25.6461 DIHED = 25.2776 - 1-4 NB = 16.8276 1-4 EEL = -667.6298 VDWAALS = 2734.4933 - EELEC = -21222.3155 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60214.4186 - Density = 0.9852 - DV/DL = -55.3527 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 410000 TIME(PS) = 840.000 TEMP(K) = 295.70 PRESS = 0.0 - Etot = -15529.2769 EKtot = 3508.6438 EPtot = -19037.9207 - BOND = 27.0252 ANGLE = 23.4009 DIHED = 25.2483 - 1-4 NB = 14.5190 1-4 EEL = -662.3518 VDWAALS = 2922.0486 - EELEC = -21387.8110 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60117.3279 - Density = 0.9868 - DV/DL = -56.0595 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 410000 TIME(PS) = 840.000 TEMP(K) = 295.70 PRESS = 0.0 - Etot = -15529.2769 EKtot = 3508.6438 EPtot = -19037.9207 - BOND = 27.0252 ANGLE = 23.4009 DIHED = 25.2483 - 1-4 NB = 14.5190 1-4 EEL = -662.3518 VDWAALS = 2922.0486 - EELEC = -21387.8110 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60117.3279 - Density = 0.9868 - DV/DL = -56.0595 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 411000 TIME(PS) = 842.000 TEMP(K) = 299.03 PRESS = 0.0 - Etot = -15486.7809 EKtot = 3548.1726 EPtot = -19034.9535 - BOND = 22.5259 ANGLE = 26.1487 DIHED = 25.9251 - 1-4 NB = 11.9090 1-4 EEL = -658.3136 VDWAALS = 2711.2442 - EELEC = -21174.3928 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60539.6082 - Density = 0.9799 - DV/DL = -62.6388 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 411000 TIME(PS) = 842.000 TEMP(K) = 299.03 PRESS = 0.0 - Etot = -15486.7809 EKtot = 3548.1726 EPtot = -19034.9535 - BOND = 22.5259 ANGLE = 26.1487 DIHED = 25.9251 - 1-4 NB = 11.9090 1-4 EEL = -658.3136 VDWAALS = 2711.2442 - EELEC = -21174.3928 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60539.6082 - Density = 0.9799 - DV/DL = -62.6388 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 412000 TIME(PS) = 844.000 TEMP(K) = 298.03 PRESS = 0.0 - Etot = -15529.8650 EKtot = 3536.2332 EPtot = -19066.0981 - BOND = 16.1062 ANGLE = 21.5850 DIHED = 17.7874 - 1-4 NB = 17.5022 1-4 EEL = -661.5698 VDWAALS = 2761.0030 - EELEC = -21238.5121 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60148.1680 - Density = 0.9863 - DV/DL = -55.3160 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 412000 TIME(PS) = 844.000 TEMP(K) = 298.03 PRESS = 0.0 - Etot = -15529.8650 EKtot = 3536.2332 EPtot = -19066.0981 - BOND = 16.1062 ANGLE = 21.5850 DIHED = 17.7874 - 1-4 NB = 17.5022 1-4 EEL = -661.5698 VDWAALS = 2761.0030 - EELEC = -21238.5121 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60148.1680 - Density = 0.9863 - DV/DL = -55.3160 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 413000 TIME(PS) = 846.000 TEMP(K) = 296.89 PRESS = 0.0 - Etot = -15503.6441 EKtot = 3522.7527 EPtot = -19026.3968 - BOND = 22.7053 ANGLE = 20.1491 DIHED = 25.7153 - 1-4 NB = 16.2012 1-4 EEL = -673.1288 VDWAALS = 2816.7565 - EELEC = -21254.7954 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60409.5805 - Density = 0.9820 - DV/DL = -58.1301 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 413000 TIME(PS) = 846.000 TEMP(K) = 296.89 PRESS = 0.0 - Etot = -15503.6441 EKtot = 3522.7527 EPtot = -19026.3968 - BOND = 22.7053 ANGLE = 20.1491 DIHED = 25.7153 - 1-4 NB = 16.2012 1-4 EEL = -673.1288 VDWAALS = 2816.7565 - EELEC = -21254.7954 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60409.5805 - Density = 0.9820 - DV/DL = -58.1301 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 414000 TIME(PS) = 848.000 TEMP(K) = 298.42 PRESS = 0.0 - Etot = -15497.5875 EKtot = 3540.8833 EPtot = -19038.4708 - BOND = 20.8474 ANGLE = 32.7415 DIHED = 17.7196 - 1-4 NB = 14.5793 1-4 EEL = -666.5708 VDWAALS = 2797.1245 - EELEC = -21254.9123 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60072.4269 - Density = 0.9875 - DV/DL = -64.7292 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 414000 TIME(PS) = 848.000 TEMP(K) = 298.42 PRESS = 0.0 - Etot = -15497.5875 EKtot = 3540.8833 EPtot = -19038.4708 - BOND = 20.8474 ANGLE = 32.7415 DIHED = 17.7196 - 1-4 NB = 14.5793 1-4 EEL = -666.5708 VDWAALS = 2797.1245 - EELEC = -21254.9123 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60072.4269 - Density = 0.9875 - DV/DL = -64.7292 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 415000 TIME(PS) = 850.000 TEMP(K) = 298.01 PRESS = 0.0 - Etot = -15520.3578 EKtot = 3536.0337 EPtot = -19056.3915 - BOND = 23.4618 ANGLE = 21.1863 DIHED = 22.9339 - 1-4 NB = 15.3007 1-4 EEL = -664.7849 VDWAALS = 2784.6818 - EELEC = -21259.1711 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59958.8471 - Density = 0.9894 - DV/DL = -60.7740 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 415000 TIME(PS) = 850.000 TEMP(K) = 298.01 PRESS = 0.0 - Etot = -15520.3578 EKtot = 3536.0337 EPtot = -19056.3915 - BOND = 23.4618 ANGLE = 21.1863 DIHED = 22.9339 - 1-4 NB = 15.3007 1-4 EEL = -664.7849 VDWAALS = 2784.6818 - EELEC = -21259.1711 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59958.8471 - Density = 0.9894 - DV/DL = -60.7740 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 416000 TIME(PS) = 852.000 TEMP(K) = 301.63 PRESS = 0.0 - Etot = -15423.5835 EKtot = 3578.9666 EPtot = -19002.5501 - BOND = 33.9392 ANGLE = 24.6446 DIHED = 19.2905 - 1-4 NB = 14.7175 1-4 EEL = -655.2854 VDWAALS = 2815.4170 - EELEC = -21255.2735 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59906.9130 - Density = 0.9903 - DV/DL = -59.5372 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 416000 TIME(PS) = 852.000 TEMP(K) = 301.63 PRESS = 0.0 - Etot = -15423.5835 EKtot = 3578.9666 EPtot = -19002.5501 - BOND = 33.9392 ANGLE = 24.6446 DIHED = 19.2905 - 1-4 NB = 14.7175 1-4 EEL = -655.2854 VDWAALS = 2815.4170 - EELEC = -21255.2735 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59906.9130 - Density = 0.9903 - DV/DL = -59.5372 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 417000 TIME(PS) = 854.000 TEMP(K) = 295.75 PRESS = 0.0 - Etot = -15495.3347 EKtot = 3509.2153 EPtot = -19004.5500 - BOND = 27.1645 ANGLE = 11.9180 DIHED = 20.5322 - 1-4 NB = 14.9920 1-4 EEL = -657.8618 VDWAALS = 2710.6342 - EELEC = -21131.9291 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60368.4246 - Density = 0.9827 - DV/DL = -63.6517 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 417000 TIME(PS) = 854.000 TEMP(K) = 295.75 PRESS = 0.0 - Etot = -15495.3347 EKtot = 3509.2153 EPtot = -19004.5500 - BOND = 27.1645 ANGLE = 11.9180 DIHED = 20.5322 - 1-4 NB = 14.9920 1-4 EEL = -657.8618 VDWAALS = 2710.6342 - EELEC = -21131.9291 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60368.4246 - Density = 0.9827 - DV/DL = -63.6517 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 418000 TIME(PS) = 856.000 TEMP(K) = 301.02 PRESS = 0.0 - Etot = -15474.1369 EKtot = 3571.7039 EPtot = -19045.8408 - BOND = 22.8516 ANGLE = 19.6186 DIHED = 25.5542 - 1-4 NB = 15.2106 1-4 EEL = -667.8456 VDWAALS = 2866.7474 - EELEC = -21327.9776 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59851.8031 - Density = 0.9912 - DV/DL = -62.4416 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 418000 TIME(PS) = 856.000 TEMP(K) = 301.02 PRESS = 0.0 - Etot = -15474.1369 EKtot = 3571.7039 EPtot = -19045.8408 - BOND = 22.8516 ANGLE = 19.6186 DIHED = 25.5542 - 1-4 NB = 15.2106 1-4 EEL = -667.8456 VDWAALS = 2866.7474 - EELEC = -21327.9776 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59851.8031 - Density = 0.9912 - DV/DL = -62.4416 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 419000 TIME(PS) = 858.000 TEMP(K) = 296.03 PRESS = 0.0 - Etot = -15465.9593 EKtot = 3512.5417 EPtot = -18978.5010 - BOND = 16.8363 ANGLE = 22.2259 DIHED = 27.0980 - 1-4 NB = 15.1652 1-4 EEL = -664.2496 VDWAALS = 2762.2802 - EELEC = -21157.8568 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59686.0964 - Density = 0.9939 - DV/DL = -59.2476 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 419000 TIME(PS) = 858.000 TEMP(K) = 296.03 PRESS = 0.0 - Etot = -15465.9593 EKtot = 3512.5417 EPtot = -18978.5010 - BOND = 16.8363 ANGLE = 22.2259 DIHED = 27.0980 - 1-4 NB = 15.1652 1-4 EEL = -664.2496 VDWAALS = 2762.2802 - EELEC = -21157.8568 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59686.0964 - Density = 0.9939 - DV/DL = -59.2476 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 420000 TIME(PS) = 860.000 TEMP(K) = 304.96 PRESS = 0.0 - Etot = -15400.8546 EKtot = 3618.4614 EPtot = -19019.3161 - BOND = 16.2753 ANGLE = 19.5243 DIHED = 23.7854 - 1-4 NB = 16.6343 1-4 EEL = -664.9314 VDWAALS = 2744.1607 - EELEC = -21174.7646 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60451.9448 - Density = 0.9813 - DV/DL = -62.4937 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 420000 TIME(PS) = 860.000 TEMP(K) = 304.96 PRESS = 0.0 - Etot = -15400.8546 EKtot = 3618.4614 EPtot = -19019.3161 - BOND = 16.2753 ANGLE = 19.5243 DIHED = 23.7854 - 1-4 NB = 16.6343 1-4 EEL = -664.9314 VDWAALS = 2744.1607 - EELEC = -21174.7646 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60451.9448 - Density = 0.9813 - DV/DL = -62.4937 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 421000 TIME(PS) = 862.000 TEMP(K) = 288.13 PRESS = 0.0 - Etot = -15622.2269 EKtot = 3418.8103 EPtot = -19041.0372 - BOND = 15.0716 ANGLE = 28.9560 DIHED = 22.7793 - 1-4 NB = 15.7817 1-4 EEL = -661.8039 VDWAALS = 2854.3459 - EELEC = -21316.1678 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60587.4109 - Density = 0.9791 - DV/DL = -63.4938 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 421000 TIME(PS) = 862.000 TEMP(K) = 288.13 PRESS = 0.0 - Etot = -15622.2269 EKtot = 3418.8103 EPtot = -19041.0372 - BOND = 15.0716 ANGLE = 28.9560 DIHED = 22.7793 - 1-4 NB = 15.7817 1-4 EEL = -661.8039 VDWAALS = 2854.3459 - EELEC = -21316.1678 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60587.4109 - Density = 0.9791 - DV/DL = -63.4938 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 422000 TIME(PS) = 864.000 TEMP(K) = 298.49 PRESS = 0.0 - Etot = -15491.7217 EKtot = 3541.7300 EPtot = -19033.4517 - BOND = 17.7884 ANGLE = 20.7393 DIHED = 22.7606 - 1-4 NB = 16.7688 1-4 EEL = -672.6710 VDWAALS = 2662.6905 - EELEC = -21101.5284 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60418.6913 - Density = 0.9819 - DV/DL = -53.9719 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 422000 TIME(PS) = 864.000 TEMP(K) = 298.49 PRESS = 0.0 - Etot = -15491.7217 EKtot = 3541.7300 EPtot = -19033.4517 - BOND = 17.7884 ANGLE = 20.7393 DIHED = 22.7606 - 1-4 NB = 16.7688 1-4 EEL = -672.6710 VDWAALS = 2662.6905 - EELEC = -21101.5284 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60418.6913 - Density = 0.9819 - DV/DL = -53.9719 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 423000 TIME(PS) = 866.000 TEMP(K) = 299.69 PRESS = 0.0 - Etot = -15551.8929 EKtot = 3555.9514 EPtot = -19107.8443 - BOND = 17.7721 ANGLE = 23.6718 DIHED = 21.1318 - 1-4 NB = 16.1101 1-4 EEL = -667.8087 VDWAALS = 2689.2508 - EELEC = -21207.9722 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60248.4297 - Density = 0.9846 - DV/DL = -61.3752 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 423000 TIME(PS) = 866.000 TEMP(K) = 299.69 PRESS = 0.0 - Etot = -15551.8929 EKtot = 3555.9514 EPtot = -19107.8443 - BOND = 17.7721 ANGLE = 23.6718 DIHED = 21.1318 - 1-4 NB = 16.1101 1-4 EEL = -667.8087 VDWAALS = 2689.2508 - EELEC = -21207.9722 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60248.4297 - Density = 0.9846 - DV/DL = -61.3752 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 424000 TIME(PS) = 868.000 TEMP(K) = 293.64 PRESS = 0.0 - Etot = -15546.0429 EKtot = 3484.1982 EPtot = -19030.2412 - BOND = 19.9165 ANGLE = 20.8544 DIHED = 22.4715 - 1-4 NB = 14.8101 1-4 EEL = -668.1335 VDWAALS = 2699.5496 - EELEC = -21139.7097 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60292.8033 - Density = 0.9839 - DV/DL = -68.0990 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 424000 TIME(PS) = 868.000 TEMP(K) = 293.64 PRESS = 0.0 - Etot = -15546.0429 EKtot = 3484.1982 EPtot = -19030.2412 - BOND = 19.9165 ANGLE = 20.8544 DIHED = 22.4715 - 1-4 NB = 14.8101 1-4 EEL = -668.1335 VDWAALS = 2699.5496 - EELEC = -21139.7097 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60292.8033 - Density = 0.9839 - DV/DL = -68.0990 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 425000 TIME(PS) = 870.000 TEMP(K) = 293.13 PRESS = 0.0 - Etot = -15536.0616 EKtot = 3478.1562 EPtot = -19014.2179 - BOND = 15.7665 ANGLE = 22.4775 DIHED = 29.1534 - 1-4 NB = 14.8246 1-4 EEL = -667.6938 VDWAALS = 2662.9691 - EELEC = -21091.7151 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60598.3289 - Density = 0.9790 - DV/DL = -60.9173 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 425000 TIME(PS) = 870.000 TEMP(K) = 293.13 PRESS = 0.0 - Etot = -15536.0621 EKtot = 3478.1558 EPtot = -19014.2179 - BOND = 15.7665 ANGLE = 22.4775 DIHED = 29.1534 - 1-4 NB = 14.8246 1-4 EEL = -667.6938 VDWAALS = 2662.9691 - EELEC = -21091.7151 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60598.3289 - Density = 0.9790 - DV/DL = -60.9173 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 426000 TIME(PS) = 872.000 TEMP(K) = 296.76 PRESS = 0.0 - Etot = -15509.0271 EKtot = 3521.2573 EPtot = -19030.2844 - BOND = 17.3307 ANGLE = 19.9313 DIHED = 23.5832 - 1-4 NB = 15.5445 1-4 EEL = -670.8538 VDWAALS = 2784.0726 - EELEC = -21219.8930 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60062.5200 - Density = 0.9877 - DV/DL = -60.1591 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 426000 TIME(PS) = 872.000 TEMP(K) = 296.76 PRESS = 0.0 - Etot = -15509.0271 EKtot = 3521.2573 EPtot = -19030.2844 - BOND = 17.3307 ANGLE = 19.9313 DIHED = 23.5832 - 1-4 NB = 15.5445 1-4 EEL = -670.8538 VDWAALS = 2784.0726 - EELEC = -21219.8930 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60062.5200 - Density = 0.9877 - DV/DL = -60.1591 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 427000 TIME(PS) = 874.000 TEMP(K) = 297.03 PRESS = 0.0 - Etot = -15537.3543 EKtot = 3524.3613 EPtot = -19061.7156 - BOND = 22.3669 ANGLE = 27.0143 DIHED = 23.7172 - 1-4 NB = 15.5491 1-4 EEL = -664.8186 VDWAALS = 2873.4234 - EELEC = -21358.9679 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59544.6709 - Density = 0.9963 - DV/DL = -61.1869 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 427000 TIME(PS) = 874.000 TEMP(K) = 297.03 PRESS = 0.0 - Etot = -15537.3543 EKtot = 3524.3613 EPtot = -19061.7156 - BOND = 22.3669 ANGLE = 27.0143 DIHED = 23.7172 - 1-4 NB = 15.5491 1-4 EEL = -664.8186 VDWAALS = 2873.4234 - EELEC = -21358.9679 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59544.6709 - Density = 0.9963 - DV/DL = -61.1869 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 428000 TIME(PS) = 876.000 TEMP(K) = 294.40 PRESS = 0.0 - Etot = -15549.0746 EKtot = 3493.2466 EPtot = -19042.3212 - BOND = 21.2212 ANGLE = 35.5859 DIHED = 15.9396 - 1-4 NB = 14.8167 1-4 EEL = -665.3776 VDWAALS = 2819.5084 - EELEC = -21284.0154 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59331.1905 - Density = 0.9999 - DV/DL = -57.8193 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 428000 TIME(PS) = 876.000 TEMP(K) = 294.40 PRESS = 0.0 - Etot = -15549.0746 EKtot = 3493.2466 EPtot = -19042.3212 - BOND = 21.2212 ANGLE = 35.5859 DIHED = 15.9396 - 1-4 NB = 14.8167 1-4 EEL = -665.3776 VDWAALS = 2819.5084 - EELEC = -21284.0154 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59331.1905 - Density = 0.9999 - DV/DL = -57.8193 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 429000 TIME(PS) = 878.000 TEMP(K) = 297.15 PRESS = 0.0 - Etot = -15585.0389 EKtot = 3525.8030 EPtot = -19110.8419 - BOND = 26.7225 ANGLE = 21.5412 DIHED = 27.1927 - 1-4 NB = 15.7068 1-4 EEL = -668.7261 VDWAALS = 2837.1824 - EELEC = -21370.4614 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59487.5478 - Density = 0.9972 - DV/DL = -56.9525 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 429000 TIME(PS) = 878.000 TEMP(K) = 297.15 PRESS = 0.0 - Etot = -15585.0389 EKtot = 3525.8030 EPtot = -19110.8419 - BOND = 26.7225 ANGLE = 21.5412 DIHED = 27.1927 - 1-4 NB = 15.7068 1-4 EEL = -668.7261 VDWAALS = 2837.1824 - EELEC = -21370.4614 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59487.5478 - Density = 0.9972 - DV/DL = -56.9525 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.21619 - -| TI region 1 - - - NSTEP = 430000 TIME(PS) = 880.000 TEMP(K) = 297.29 PRESS = 0.0 - Etot = -15518.1425 EKtot = 3527.4688 EPtot = -19045.6113 - BOND = 18.7782 ANGLE = 29.1640 DIHED = 22.2720 - 1-4 NB = 14.0960 1-4 EEL = -663.0906 VDWAALS = 2682.7597 - EELEC = -21149.5905 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60480.6318 - Density = 0.9809 - DV/DL = -57.5707 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 430000 TIME(PS) = 880.000 TEMP(K) = 297.29 PRESS = 0.0 - Etot = -15518.1425 EKtot = 3527.4688 EPtot = -19045.6113 - BOND = 18.7782 ANGLE = 29.1640 DIHED = 22.2720 - 1-4 NB = 14.0960 1-4 EEL = -663.0906 VDWAALS = 2682.7597 - EELEC = -21149.5905 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60480.6318 - Density = 0.9809 - DV/DL = -57.5707 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 431000 TIME(PS) = 882.000 TEMP(K) = 298.02 PRESS = 0.0 - Etot = -15351.1587 EKtot = 3536.1079 EPtot = -18887.2666 - BOND = 21.2296 ANGLE = 26.8674 DIHED = 17.8575 - 1-4 NB = 16.8046 1-4 EEL = -665.9558 VDWAALS = 2760.4856 - EELEC = -21064.5555 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60454.1700 - Density = 0.9813 - DV/DL = -58.4688 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 431000 TIME(PS) = 882.000 TEMP(K) = 298.02 PRESS = 0.0 - Etot = -15351.1587 EKtot = 3536.1079 EPtot = -18887.2666 - BOND = 21.2296 ANGLE = 26.8674 DIHED = 17.8575 - 1-4 NB = 16.8046 1-4 EEL = -665.9558 VDWAALS = 2760.4856 - EELEC = -21064.5555 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60454.1700 - Density = 0.9813 - DV/DL = -58.4688 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 432000 TIME(PS) = 884.000 TEMP(K) = 304.94 PRESS = 0.0 - Etot = -15365.2479 EKtot = 3618.2510 EPtot = -18983.4989 - BOND = 25.0573 ANGLE = 25.6767 DIHED = 26.5669 - 1-4 NB = 15.9936 1-4 EEL = -670.0799 VDWAALS = 2800.8603 - EELEC = -21207.5737 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60134.2176 - Density = 0.9865 - DV/DL = -61.2979 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 432000 TIME(PS) = 884.000 TEMP(K) = 304.94 PRESS = 0.0 - Etot = -15365.2479 EKtot = 3618.2510 EPtot = -18983.4989 - BOND = 25.0573 ANGLE = 25.6767 DIHED = 26.5669 - 1-4 NB = 15.9936 1-4 EEL = -670.0799 VDWAALS = 2800.8603 - EELEC = -21207.5737 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60134.2176 - Density = 0.9865 - DV/DL = -61.2979 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 433000 TIME(PS) = 886.000 TEMP(K) = 300.92 PRESS = 0.0 - Etot = -15492.3732 EKtot = 3570.5137 EPtot = -19062.8868 - BOND = 16.0098 ANGLE = 19.7163 DIHED = 26.9233 - 1-4 NB = 17.6900 1-4 EEL = -671.5093 VDWAALS = 2731.5252 - EELEC = -21203.2422 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59522.3819 - Density = 0.9967 - DV/DL = -57.8848 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 433000 TIME(PS) = 886.000 TEMP(K) = 300.92 PRESS = 0.0 - Etot = -15492.3732 EKtot = 3570.5137 EPtot = -19062.8868 - BOND = 16.0098 ANGLE = 19.7163 DIHED = 26.9233 - 1-4 NB = 17.6900 1-4 EEL = -671.5093 VDWAALS = 2731.5252 - EELEC = -21203.2422 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59522.3819 - Density = 0.9967 - DV/DL = -57.8848 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 434000 TIME(PS) = 888.000 TEMP(K) = 298.20 PRESS = 0.0 - Etot = -15533.0188 EKtot = 3538.3567 EPtot = -19071.3755 - BOND = 19.2930 ANGLE = 24.0668 DIHED = 25.8321 - 1-4 NB = 14.4285 1-4 EEL = -667.5216 VDWAALS = 2805.5253 - EELEC = -21292.9995 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59416.4137 - Density = 0.9984 - DV/DL = -59.0729 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 434000 TIME(PS) = 888.000 TEMP(K) = 298.20 PRESS = 0.0 - Etot = -15533.0188 EKtot = 3538.3567 EPtot = -19071.3755 - BOND = 19.2930 ANGLE = 24.0668 DIHED = 25.8321 - 1-4 NB = 14.4285 1-4 EEL = -667.5216 VDWAALS = 2805.5253 - EELEC = -21292.9995 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59416.4137 - Density = 0.9984 - DV/DL = -59.0729 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 435000 TIME(PS) = 890.000 TEMP(K) = 294.73 PRESS = 0.0 - Etot = -15607.2540 EKtot = 3497.1641 EPtot = -19104.4181 - BOND = 22.4269 ANGLE = 27.1777 DIHED = 22.4837 - 1-4 NB = 15.7326 1-4 EEL = -660.9646 VDWAALS = 2865.8605 - EELEC = -21397.1348 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60090.8653 - Density = 0.9872 - DV/DL = -60.7487 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 435000 TIME(PS) = 890.000 TEMP(K) = 294.73 PRESS = 0.0 - Etot = -15607.2540 EKtot = 3497.1641 EPtot = -19104.4181 - BOND = 22.4269 ANGLE = 27.1777 DIHED = 22.4837 - 1-4 NB = 15.7326 1-4 EEL = -660.9646 VDWAALS = 2865.8605 - EELEC = -21397.1348 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60090.8653 - Density = 0.9872 - DV/DL = -60.7487 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 436000 TIME(PS) = 892.000 TEMP(K) = 298.46 PRESS = 0.0 - Etot = -15487.8985 EKtot = 3541.3696 EPtot = -19029.2681 - BOND = 16.9816 ANGLE = 25.6610 DIHED = 21.8776 - 1-4 NB = 18.0068 1-4 EEL = -661.8629 VDWAALS = 2639.6592 - EELEC = -21089.5914 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59797.7846 - Density = 0.9921 - DV/DL = -57.2606 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 436000 TIME(PS) = 892.000 TEMP(K) = 298.46 PRESS = 0.0 - Etot = -15487.8985 EKtot = 3541.3696 EPtot = -19029.2681 - BOND = 16.9816 ANGLE = 25.6610 DIHED = 21.8776 - 1-4 NB = 18.0068 1-4 EEL = -661.8629 VDWAALS = 2639.6592 - EELEC = -21089.5914 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59797.7846 - Density = 0.9921 - DV/DL = -57.2606 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 437000 TIME(PS) = 894.000 TEMP(K) = 296.43 PRESS = 0.0 - Etot = -15584.3767 EKtot = 3517.2781 EPtot = -19101.6548 - BOND = 15.6355 ANGLE = 16.4641 DIHED = 24.4873 - 1-4 NB = 15.9315 1-4 EEL = -666.5692 VDWAALS = 2816.5706 - EELEC = -21324.1747 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59398.5547 - Density = 0.9987 - DV/DL = -58.7709 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 437000 TIME(PS) = 894.000 TEMP(K) = 296.43 PRESS = 0.0 - Etot = -15584.3767 EKtot = 3517.2781 EPtot = -19101.6548 - BOND = 15.6355 ANGLE = 16.4641 DIHED = 24.4873 - 1-4 NB = 15.9315 1-4 EEL = -666.5692 VDWAALS = 2816.5706 - EELEC = -21324.1747 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59398.5547 - Density = 0.9987 - DV/DL = -58.7709 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 438000 TIME(PS) = 896.000 TEMP(K) = 298.78 PRESS = 0.0 - Etot = -15419.0253 EKtot = 3545.1924 EPtot = -18964.2177 - BOND = 19.4582 ANGLE = 18.1379 DIHED = 19.3084 - 1-4 NB = 15.0706 1-4 EEL = -659.4014 VDWAALS = 2788.4446 - EELEC = -21165.2360 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59848.6742 - Density = 0.9912 - DV/DL = -59.4646 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 438000 TIME(PS) = 896.000 TEMP(K) = 298.78 PRESS = 0.0 - Etot = -15419.0253 EKtot = 3545.1924 EPtot = -18964.2177 - BOND = 19.4582 ANGLE = 18.1379 DIHED = 19.3084 - 1-4 NB = 15.0706 1-4 EEL = -659.4014 VDWAALS = 2788.4446 - EELEC = -21165.2360 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59848.6742 - Density = 0.9912 - DV/DL = -59.4646 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 439000 TIME(PS) = 898.000 TEMP(K) = 293.70 PRESS = 0.0 - Etot = -15522.6695 EKtot = 3484.9473 EPtot = -19007.6167 - BOND = 17.3031 ANGLE = 20.4030 DIHED = 23.7864 - 1-4 NB = 17.6725 1-4 EEL = -667.8164 VDWAALS = 2859.1161 - EELEC = -21278.0814 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59622.8270 - Density = 0.9950 - DV/DL = -58.5920 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 439000 TIME(PS) = 898.000 TEMP(K) = 293.70 PRESS = 0.0 - Etot = -15522.6695 EKtot = 3484.9473 EPtot = -19007.6167 - BOND = 17.3031 ANGLE = 20.4030 DIHED = 23.7864 - 1-4 NB = 17.6725 1-4 EEL = -667.8164 VDWAALS = 2859.1161 - EELEC = -21278.0814 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59622.8270 - Density = 0.9950 - DV/DL = -58.5920 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.10127 - -| TI region 1 - - - NSTEP = 440000 TIME(PS) = 900.000 TEMP(K) = 291.02 PRESS = 0.0 - Etot = -15578.8244 EKtot = 3453.1021 EPtot = -19031.9264 - BOND = 18.7547 ANGLE = 25.8762 DIHED = 26.3240 - 1-4 NB = 16.4045 1-4 EEL = -663.8771 VDWAALS = 2732.8052 - EELEC = -21188.2138 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59873.2823 - Density = 0.9908 - DV/DL = -60.0181 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 440000 TIME(PS) = 900.000 TEMP(K) = 291.02 PRESS = 0.0 - Etot = -15578.8244 EKtot = 3453.1021 EPtot = -19031.9264 - BOND = 18.7547 ANGLE = 25.8762 DIHED = 26.3240 - 1-4 NB = 16.4045 1-4 EEL = -663.8771 VDWAALS = 2732.8052 - EELEC = -21188.2138 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59873.2823 - Density = 0.9908 - DV/DL = -60.0181 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 441000 TIME(PS) = 902.000 TEMP(K) = 298.89 PRESS = 0.0 - Etot = -15588.2404 EKtot = 3546.4990 EPtot = -19134.7394 - BOND = 24.8197 ANGLE = 25.4468 DIHED = 26.4107 - 1-4 NB = 17.6513 1-4 EEL = -668.0480 VDWAALS = 2718.7915 - EELEC = -21279.8114 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59692.2266 - Density = 0.9938 - DV/DL = -57.8126 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 441000 TIME(PS) = 902.000 TEMP(K) = 298.89 PRESS = 0.0 - Etot = -15588.2404 EKtot = 3546.4990 EPtot = -19134.7394 - BOND = 24.8197 ANGLE = 25.4468 DIHED = 26.4107 - 1-4 NB = 17.6513 1-4 EEL = -668.0480 VDWAALS = 2718.7915 - EELEC = -21279.8114 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59692.2266 - Density = 0.9938 - DV/DL = -57.8126 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 442000 TIME(PS) = 904.000 TEMP(K) = 295.64 PRESS = 0.0 - Etot = -15565.6588 EKtot = 3507.9116 EPtot = -19073.5704 - BOND = 16.6190 ANGLE = 21.6428 DIHED = 31.2443 - 1-4 NB = 15.3565 1-4 EEL = -665.1494 VDWAALS = 2790.6210 - EELEC = -21283.9045 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60181.5932 - Density = 0.9857 - DV/DL = -58.6850 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 442000 TIME(PS) = 904.000 TEMP(K) = 295.64 PRESS = 0.0 - Etot = -15565.6591 EKtot = 3507.9114 EPtot = -19073.5704 - BOND = 16.6190 ANGLE = 21.6428 DIHED = 31.2443 - 1-4 NB = 15.3565 1-4 EEL = -665.1494 VDWAALS = 2790.6210 - EELEC = -21283.9045 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60181.5932 - Density = 0.9857 - DV/DL = -58.6850 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 443000 TIME(PS) = 906.000 TEMP(K) = 292.83 PRESS = 0.0 - Etot = -15669.5903 EKtot = 3474.5454 EPtot = -19144.1357 - BOND = 19.2155 ANGLE = 23.1098 DIHED = 24.6379 - 1-4 NB = 18.4612 1-4 EEL = -673.7122 VDWAALS = 2730.8203 - EELEC = -21286.6681 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59733.0102 - Density = 0.9931 - DV/DL = -59.5198 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 443000 TIME(PS) = 906.000 TEMP(K) = 292.83 PRESS = 0.0 - Etot = -15669.5903 EKtot = 3474.5454 EPtot = -19144.1357 - BOND = 19.2155 ANGLE = 23.1098 DIHED = 24.6379 - 1-4 NB = 18.4612 1-4 EEL = -673.7122 VDWAALS = 2730.8203 - EELEC = -21286.6681 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59733.0102 - Density = 0.9931 - DV/DL = -59.5198 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 444000 TIME(PS) = 908.000 TEMP(K) = 296.42 PRESS = 0.0 - Etot = -15547.7406 EKtot = 3517.2180 EPtot = -19064.9586 - BOND = 23.2830 ANGLE = 26.4686 DIHED = 22.8983 - 1-4 NB = 16.4936 1-4 EEL = -665.1894 VDWAALS = 2742.1500 - EELEC = -21231.0627 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59396.8195 - Density = 0.9988 - DV/DL = -64.2097 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 444000 TIME(PS) = 908.000 TEMP(K) = 296.42 PRESS = 0.0 - Etot = -15547.7406 EKtot = 3517.2180 EPtot = -19064.9586 - BOND = 23.2830 ANGLE = 26.4686 DIHED = 22.8983 - 1-4 NB = 16.4936 1-4 EEL = -665.1894 VDWAALS = 2742.1500 - EELEC = -21231.0627 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59396.8195 - Density = 0.9988 - DV/DL = -64.2097 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 445000 TIME(PS) = 910.000 TEMP(K) = 294.70 PRESS = 0.0 - Etot = -15616.0238 EKtot = 3496.7188 EPtot = -19112.7426 - BOND = 25.3080 ANGLE = 20.2368 DIHED = 30.8576 - 1-4 NB = 18.6736 1-4 EEL = -671.6096 VDWAALS = 2899.0288 - EELEC = -21435.2378 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59652.3387 - Density = 0.9945 - DV/DL = -60.1240 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 445000 TIME(PS) = 910.000 TEMP(K) = 294.70 PRESS = 0.0 - Etot = -15616.0238 EKtot = 3496.7188 EPtot = -19112.7426 - BOND = 25.3080 ANGLE = 20.2368 DIHED = 30.8576 - 1-4 NB = 18.6736 1-4 EEL = -671.6096 VDWAALS = 2899.0288 - EELEC = -21435.2378 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59652.3387 - Density = 0.9945 - DV/DL = -60.1240 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 446000 TIME(PS) = 912.000 TEMP(K) = 294.96 PRESS = 0.0 - Etot = -15664.7593 EKtot = 3499.8022 EPtot = -19164.5616 - BOND = 31.0002 ANGLE = 25.1629 DIHED = 19.0914 - 1-4 NB = 17.6966 1-4 EEL = -664.5989 VDWAALS = 2756.7911 - EELEC = -21349.7048 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60185.6261 - Density = 0.9857 - DV/DL = -60.4933 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 446000 TIME(PS) = 912.000 TEMP(K) = 294.96 PRESS = 0.0 - Etot = -15664.7593 EKtot = 3499.8022 EPtot = -19164.5616 - BOND = 31.0002 ANGLE = 25.1629 DIHED = 19.0914 - 1-4 NB = 17.6966 1-4 EEL = -664.5989 VDWAALS = 2756.7911 - EELEC = -21349.7048 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60185.6261 - Density = 0.9857 - DV/DL = -60.4933 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 447000 TIME(PS) = 914.000 TEMP(K) = 298.38 PRESS = 0.0 - Etot = -15460.9771 EKtot = 3540.4541 EPtot = -19001.4312 - BOND = 25.3030 ANGLE = 23.4895 DIHED = 21.2542 - 1-4 NB = 14.4165 1-4 EEL = -654.9970 VDWAALS = 2781.7933 - EELEC = -21212.6907 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60639.4926 - Density = 0.9783 - DV/DL = -58.7709 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 447000 TIME(PS) = 914.000 TEMP(K) = 298.38 PRESS = 0.0 - Etot = -15460.9771 EKtot = 3540.4541 EPtot = -19001.4312 - BOND = 25.3030 ANGLE = 23.4895 DIHED = 21.2542 - 1-4 NB = 14.4165 1-4 EEL = -654.9970 VDWAALS = 2781.7933 - EELEC = -21212.6907 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60639.4926 - Density = 0.9783 - DV/DL = -58.7709 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 448000 TIME(PS) = 916.000 TEMP(K) = 294.74 PRESS = 0.0 - Etot = -15468.4695 EKtot = 3497.2065 EPtot = -18965.6761 - BOND = 19.7711 ANGLE = 26.8419 DIHED = 20.2045 - 1-4 NB = 16.4155 1-4 EEL = -660.8386 VDWAALS = 2751.9384 - EELEC = -21140.0088 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60550.3809 - Density = 0.9797 - DV/DL = -54.3708 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 448000 TIME(PS) = 916.000 TEMP(K) = 294.74 PRESS = 0.0 - Etot = -15468.4695 EKtot = 3497.2065 EPtot = -18965.6761 - BOND = 19.7711 ANGLE = 26.8419 DIHED = 20.2045 - 1-4 NB = 16.4155 1-4 EEL = -660.8386 VDWAALS = 2751.9384 - EELEC = -21140.0088 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60550.3809 - Density = 0.9797 - DV/DL = -54.3708 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 449000 TIME(PS) = 918.000 TEMP(K) = 304.97 PRESS = 0.0 - Etot = -15495.5400 EKtot = 3618.5740 EPtot = -19114.1140 - BOND = 20.1092 ANGLE = 25.1320 DIHED = 24.9666 - 1-4 NB = 18.3527 1-4 EEL = -673.0510 VDWAALS = 2857.9485 - EELEC = -21387.5720 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60130.2873 - Density = 0.9866 - DV/DL = -54.2605 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 449000 TIME(PS) = 918.000 TEMP(K) = 304.97 PRESS = 0.0 - Etot = -15495.5400 EKtot = 3618.5740 EPtot = -19114.1140 - BOND = 20.1092 ANGLE = 25.1320 DIHED = 24.9666 - 1-4 NB = 18.3527 1-4 EEL = -673.0510 VDWAALS = 2857.9485 - EELEC = -21387.5720 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60130.2873 - Density = 0.9866 - DV/DL = -54.2605 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.17402 -wrapping first mol.: 0.00000 0.00000 34.17402 - -| TI region 1 - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 305.85 PRESS = 0.0 - Etot = -15458.0499 EKtot = 3629.0994 EPtot = -19087.1493 - BOND = 20.6413 ANGLE = 22.1911 DIHED = 23.8110 - 1-4 NB = 17.1484 1-4 EEL = -667.4078 VDWAALS = 2796.4598 - EELEC = -21299.9930 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60257.2974 - Density = 0.9845 - DV/DL = -58.2204 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 305.85 PRESS = 0.0 - Etot = -15458.0499 EKtot = 3629.0994 EPtot = -19087.1493 - BOND = 20.6413 ANGLE = 22.1911 DIHED = 23.8110 - 1-4 NB = 17.1484 1-4 EEL = -667.4078 VDWAALS = 2796.4598 - EELEC = -21299.9930 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60257.2974 - Density = 0.9845 - DV/DL = -58.2204 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 297.34 PRESS = 0.0 - Etot = -15522.1337 EKtot = 3528.0642 EPtot = -19050.1979 - BOND = 21.9400 ANGLE = 24.0933 DIHED = 22.4788 - 1-4 NB = 15.7589 1-4 EEL = -665.8299 VDWAALS = 2787.5463 - EELEC = -21256.1853 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60031.1275 - Density = 0.9882 - DV/DL = -59.1018 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.83 PRESS = 0.0 - Etot = 82.4508 EKtot = 45.4613 EPtot = 68.0009 - BOND = 4.2873 ANGLE = 4.0642 DIHED = 3.7483 - 1-4 NB = 1.4813 1-4 EEL = 4.3386 VDWAALS = 67.1854 - EELEC = 108.0631 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 344.3469 - Density = 0.0057 - DV/DL = 3.6308 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 297.34 PRESS = 0.0 - Etot = -15522.1337 EKtot = 3528.0642 EPtot = -19050.1979 - BOND = 21.9400 ANGLE = 24.0933 DIHED = 22.4788 - 1-4 NB = 15.7589 1-4 EEL = -665.8299 VDWAALS = 2787.5463 - EELEC = -21256.1853 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60031.1275 - Density = 0.9882 - DV/DL = -59.1018 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.83 PRESS = 0.0 - Etot = 82.4508 EKtot = 45.4613 EPtot = 68.0009 - BOND = 4.2873 ANGLE = 4.0642 DIHED = 3.7483 - 1-4 NB = 1.4813 1-4 EEL = 4.3386 VDWAALS = 67.1854 - EELEC = 108.0631 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 344.3469 - Density = 0.0057 - DV/DL = 3.6308 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.83 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -58.5106 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -58.5106 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 451000 TIME(PS) = 922.000 TEMP(K) = 289.45 PRESS = 0.0 - Etot = -15644.0848 EKtot = 3434.4973 EPtot = -19078.5821 - BOND = 26.6327 ANGLE = 20.0485 DIHED = 20.1286 - 1-4 NB = 14.3854 1-4 EEL = -665.5088 VDWAALS = 2773.2034 - EELEC = -21267.4719 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59871.0771 - Density = 0.9909 - DV/DL = -62.6616 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 451000 TIME(PS) = 922.000 TEMP(K) = 289.45 PRESS = 0.0 - Etot = -15644.0848 EKtot = 3434.4973 EPtot = -19078.5821 - BOND = 26.6327 ANGLE = 20.0485 DIHED = 20.1286 - 1-4 NB = 14.3854 1-4 EEL = -665.5088 VDWAALS = 2773.2034 - EELEC = -21267.4719 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59871.0771 - Density = 0.9909 - DV/DL = -62.6616 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 452000 TIME(PS) = 924.000 TEMP(K) = 290.84 PRESS = 0.0 - Etot = -15627.1053 EKtot = 3450.9287 EPtot = -19078.0340 - BOND = 21.0413 ANGLE = 20.6153 DIHED = 21.5569 - 1-4 NB = 16.8764 1-4 EEL = -665.6686 VDWAALS = 2692.0444 - EELEC = -21184.4997 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60194.1995 - Density = 0.9855 - DV/DL = -67.4328 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 452000 TIME(PS) = 924.000 TEMP(K) = 290.84 PRESS = 0.0 - Etot = -15627.1053 EKtot = 3450.9287 EPtot = -19078.0340 - BOND = 21.0413 ANGLE = 20.6153 DIHED = 21.5569 - 1-4 NB = 16.8764 1-4 EEL = -665.6686 VDWAALS = 2692.0444 - EELEC = -21184.4997 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60194.1995 - Density = 0.9855 - DV/DL = -67.4328 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 453000 TIME(PS) = 926.000 TEMP(K) = 300.97 PRESS = 0.0 - Etot = -15442.5467 EKtot = 3571.1387 EPtot = -19013.6854 - BOND = 19.5177 ANGLE = 27.1578 DIHED = 18.9616 - 1-4 NB = 14.8986 1-4 EEL = -663.8512 VDWAALS = 2738.9078 - EELEC = -21169.2776 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60134.8258 - Density = 0.9865 - DV/DL = -61.5630 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 453000 TIME(PS) = 926.000 TEMP(K) = 300.97 PRESS = 0.0 - Etot = -15442.5467 EKtot = 3571.1387 EPtot = -19013.6854 - BOND = 19.5177 ANGLE = 27.1578 DIHED = 18.9616 - 1-4 NB = 14.8986 1-4 EEL = -663.8512 VDWAALS = 2738.9078 - EELEC = -21169.2776 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60134.8258 - Density = 0.9865 - DV/DL = -61.5630 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 454000 TIME(PS) = 928.000 TEMP(K) = 296.27 PRESS = 0.0 - Etot = -15444.6043 EKtot = 3515.3584 EPtot = -18959.9627 - BOND = 17.6905 ANGLE = 20.7945 DIHED = 21.3349 - 1-4 NB = 15.4218 1-4 EEL = -663.3099 VDWAALS = 2614.1239 - EELEC = -20986.0185 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60201.1030 - Density = 0.9854 - DV/DL = -59.6633 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 454000 TIME(PS) = 928.000 TEMP(K) = 296.27 PRESS = 0.0 - Etot = -15444.6043 EKtot = 3515.3584 EPtot = -18959.9627 - BOND = 17.6905 ANGLE = 20.7945 DIHED = 21.3349 - 1-4 NB = 15.4218 1-4 EEL = -663.3099 VDWAALS = 2614.1239 - EELEC = -20986.0185 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60201.1030 - Density = 0.9854 - DV/DL = -59.6633 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 455000 TIME(PS) = 930.000 TEMP(K) = 295.75 PRESS = 0.0 - Etot = -15531.6747 EKtot = 3509.1692 EPtot = -19040.8439 - BOND = 22.5082 ANGLE = 23.6589 DIHED = 25.3381 - 1-4 NB = 17.3250 1-4 EEL = -663.0547 VDWAALS = 2862.5286 - EELEC = -21329.1480 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60228.0517 - Density = 0.9850 - DV/DL = -54.2104 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 455000 TIME(PS) = 930.000 TEMP(K) = 295.75 PRESS = 0.0 - Etot = -15531.6747 EKtot = 3509.1692 EPtot = -19040.8439 - BOND = 22.5082 ANGLE = 23.6589 DIHED = 25.3381 - 1-4 NB = 17.3250 1-4 EEL = -663.0547 VDWAALS = 2862.5286 - EELEC = -21329.1480 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60228.0517 - Density = 0.9850 - DV/DL = -54.2104 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 456000 TIME(PS) = 932.000 TEMP(K) = 295.36 PRESS = 0.0 - Etot = -15558.4603 EKtot = 3504.6016 EPtot = -19063.0619 - BOND = 19.2530 ANGLE = 25.5740 DIHED = 26.9378 - 1-4 NB = 15.7103 1-4 EEL = -668.0495 VDWAALS = 2739.8937 - EELEC = -21222.3812 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60245.9739 - Density = 0.9847 - DV/DL = -56.6525 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 456000 TIME(PS) = 932.000 TEMP(K) = 295.36 PRESS = 0.0 - Etot = -15558.4603 EKtot = 3504.6016 EPtot = -19063.0619 - BOND = 19.2530 ANGLE = 25.5740 DIHED = 26.9378 - 1-4 NB = 15.7103 1-4 EEL = -668.0495 VDWAALS = 2739.8937 - EELEC = -21222.3812 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60245.9739 - Density = 0.9847 - DV/DL = -56.6525 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 457000 TIME(PS) = 934.000 TEMP(K) = 294.97 PRESS = 0.0 - Etot = -15490.6895 EKtot = 3499.9900 EPtot = -18990.6795 - BOND = 24.0246 ANGLE = 22.8164 DIHED = 20.6962 - 1-4 NB = 17.6150 1-4 EEL = -669.5302 VDWAALS = 2902.6637 - EELEC = -21308.9652 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59843.7726 - Density = 0.9913 - DV/DL = -62.4954 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 457000 TIME(PS) = 934.000 TEMP(K) = 294.97 PRESS = 0.0 - Etot = -15490.6895 EKtot = 3499.9900 EPtot = -18990.6795 - BOND = 24.0246 ANGLE = 22.8164 DIHED = 20.6962 - 1-4 NB = 17.6150 1-4 EEL = -669.5302 VDWAALS = 2902.6637 - EELEC = -21308.9652 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59843.7726 - Density = 0.9913 - DV/DL = -62.4954 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 458000 TIME(PS) = 936.000 TEMP(K) = 299.17 PRESS = 0.0 - Etot = -15412.0377 EKtot = 3549.7793 EPtot = -18961.8170 - BOND = 19.1839 ANGLE = 23.0205 DIHED = 20.8257 - 1-4 NB = 16.3540 1-4 EEL = -669.6973 VDWAALS = 2781.9860 - EELEC = -21153.4899 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59652.7273 - Density = 0.9945 - DV/DL = -63.4696 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 458000 TIME(PS) = 936.000 TEMP(K) = 299.17 PRESS = 0.0 - Etot = -15412.0377 EKtot = 3549.7793 EPtot = -18961.8170 - BOND = 19.1839 ANGLE = 23.0205 DIHED = 20.8257 - 1-4 NB = 16.3540 1-4 EEL = -669.6973 VDWAALS = 2781.9860 - EELEC = -21153.4899 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59652.7273 - Density = 0.9945 - DV/DL = -63.4696 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 459000 TIME(PS) = 938.000 TEMP(K) = 296.64 PRESS = 0.0 - Etot = -15607.8874 EKtot = 3519.8342 EPtot = -19127.7216 - BOND = 20.2911 ANGLE = 24.1456 DIHED = 23.0256 - 1-4 NB = 15.2847 1-4 EEL = -667.7451 VDWAALS = 2945.1330 - EELEC = -21487.8564 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59715.5244 - Density = 0.9934 - DV/DL = -61.1243 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 459000 TIME(PS) = 938.000 TEMP(K) = 296.64 PRESS = 0.0 - Etot = -15607.8874 EKtot = 3519.8342 EPtot = -19127.7216 - BOND = 20.2911 ANGLE = 24.1456 DIHED = 23.0256 - 1-4 NB = 15.2847 1-4 EEL = -667.7451 VDWAALS = 2945.1330 - EELEC = -21487.8564 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59715.5244 - Density = 0.9934 - DV/DL = -61.1243 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.06830 - -| TI region 1 - - - NSTEP = 460000 TIME(PS) = 940.000 TEMP(K) = 299.16 PRESS = 0.0 - Etot = -15475.5648 EKtot = 3549.6953 EPtot = -19025.2601 - BOND = 23.9107 ANGLE = 21.6948 DIHED = 20.4032 - 1-4 NB = 15.1487 1-4 EEL = -665.6133 VDWAALS = 2845.2337 - EELEC = -21286.0379 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59699.7677 - Density = 0.9937 - DV/DL = -54.7421 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 460000 TIME(PS) = 940.000 TEMP(K) = 299.16 PRESS = 0.0 - Etot = -15475.5648 EKtot = 3549.6953 EPtot = -19025.2601 - BOND = 23.9107 ANGLE = 21.6948 DIHED = 20.4032 - 1-4 NB = 15.1487 1-4 EEL = -665.6133 VDWAALS = 2845.2337 - EELEC = -21286.0379 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59699.7677 - Density = 0.9937 - DV/DL = -54.7421 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 461000 TIME(PS) = 942.000 TEMP(K) = 292.78 PRESS = 0.0 - Etot = -15584.4515 EKtot = 3474.0305 EPtot = -19058.4820 - BOND = 28.5829 ANGLE = 23.5337 DIHED = 20.8255 - 1-4 NB = 18.3552 1-4 EEL = -670.0651 VDWAALS = 2736.6265 - EELEC = -21216.3407 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59907.2799 - Density = 0.9903 - DV/DL = -61.7984 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 461000 TIME(PS) = 942.000 TEMP(K) = 292.78 PRESS = 0.0 - Etot = -15584.4515 EKtot = 3474.0305 EPtot = -19058.4820 - BOND = 28.5829 ANGLE = 23.5337 DIHED = 20.8255 - 1-4 NB = 18.3552 1-4 EEL = -670.0651 VDWAALS = 2736.6265 - EELEC = -21216.3407 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59907.2799 - Density = 0.9903 - DV/DL = -61.7984 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 462000 TIME(PS) = 944.000 TEMP(K) = 292.67 PRESS = 0.0 - Etot = -15528.1362 EKtot = 3472.7334 EPtot = -19000.8696 - BOND = 19.4620 ANGLE = 27.0432 DIHED = 18.9617 - 1-4 NB = 15.4603 1-4 EEL = -663.3542 VDWAALS = 2744.6254 - EELEC = -21163.0679 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60086.5090 - Density = 0.9873 - DV/DL = -58.0445 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 462000 TIME(PS) = 944.000 TEMP(K) = 292.67 PRESS = 0.0 - Etot = -15528.1362 EKtot = 3472.7334 EPtot = -19000.8696 - BOND = 19.4620 ANGLE = 27.0432 DIHED = 18.9617 - 1-4 NB = 15.4603 1-4 EEL = -663.3542 VDWAALS = 2744.6254 - EELEC = -21163.0679 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60086.5090 - Density = 0.9873 - DV/DL = -58.0445 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 463000 TIME(PS) = 946.000 TEMP(K) = 290.26 PRESS = 0.0 - Etot = -15661.7368 EKtot = 3444.0508 EPtot = -19105.7876 - BOND = 31.2490 ANGLE = 26.5458 DIHED = 23.3620 - 1-4 NB = 18.2340 1-4 EEL = -662.2021 VDWAALS = 2888.8716 - EELEC = -21431.8478 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59622.8139 - Density = 0.9950 - DV/DL = -56.5351 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 463000 TIME(PS) = 946.000 TEMP(K) = 290.26 PRESS = 0.0 - Etot = -15661.7368 EKtot = 3444.0508 EPtot = -19105.7876 - BOND = 31.2490 ANGLE = 26.5458 DIHED = 23.3620 - 1-4 NB = 18.2340 1-4 EEL = -662.2021 VDWAALS = 2888.8716 - EELEC = -21431.8478 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59622.8139 - Density = 0.9950 - DV/DL = -56.5351 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 464000 TIME(PS) = 948.000 TEMP(K) = 298.12 PRESS = 0.0 - Etot = -15708.2371 EKtot = 3537.3403 EPtot = -19245.5775 - BOND = 24.0986 ANGLE = 27.8056 DIHED = 21.5671 - 1-4 NB = 15.6759 1-4 EEL = -667.1075 VDWAALS = 2951.4466 - EELEC = -21619.0639 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59365.6739 - Density = 0.9993 - DV/DL = -58.7341 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 464000 TIME(PS) = 948.000 TEMP(K) = 298.12 PRESS = 0.0 - Etot = -15708.2371 EKtot = 3537.3403 EPtot = -19245.5775 - BOND = 24.0986 ANGLE = 27.8056 DIHED = 21.5671 - 1-4 NB = 15.6759 1-4 EEL = -667.1075 VDWAALS = 2951.4466 - EELEC = -21619.0639 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59365.6739 - Density = 0.9993 - DV/DL = -58.7341 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 465000 TIME(PS) = 950.000 TEMP(K) = 293.92 PRESS = 0.0 - Etot = -15623.9580 EKtot = 3487.4692 EPtot = -19111.4272 - BOND = 15.8604 ANGLE = 22.8677 DIHED = 17.1927 - 1-4 NB = 16.3844 1-4 EEL = -662.6268 VDWAALS = 2835.2383 - EELEC = -21356.3441 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59335.2528 - Density = 0.9998 - DV/DL = -62.2763 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 465000 TIME(PS) = 950.000 TEMP(K) = 293.92 PRESS = 0.0 - Etot = -15623.9580 EKtot = 3487.4692 EPtot = -19111.4272 - BOND = 15.8604 ANGLE = 22.8677 DIHED = 17.1927 - 1-4 NB = 16.3844 1-4 EEL = -662.6268 VDWAALS = 2835.2383 - EELEC = -21356.3441 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59335.2528 - Density = 0.9998 - DV/DL = -62.2763 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 466000 TIME(PS) = 952.000 TEMP(K) = 300.08 PRESS = 0.0 - Etot = -15500.6410 EKtot = 3560.5706 EPtot = -19061.2116 - BOND = 27.1940 ANGLE = 22.2731 DIHED = 23.9414 - 1-4 NB = 14.1087 1-4 EEL = -664.5899 VDWAALS = 2722.7011 - EELEC = -21206.8400 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59130.7200 - Density = 1.0033 - DV/DL = -68.3915 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 466000 TIME(PS) = 952.000 TEMP(K) = 300.08 PRESS = 0.0 - Etot = -15500.6410 EKtot = 3560.5706 EPtot = -19061.2116 - BOND = 27.1940 ANGLE = 22.2731 DIHED = 23.9414 - 1-4 NB = 14.1087 1-4 EEL = -664.5899 VDWAALS = 2722.7011 - EELEC = -21206.8400 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59130.7200 - Density = 1.0033 - DV/DL = -68.3915 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 467000 TIME(PS) = 954.000 TEMP(K) = 299.36 PRESS = 0.0 - Etot = -15529.1306 EKtot = 3552.0344 EPtot = -19081.1651 - BOND = 29.0407 ANGLE = 29.0256 DIHED = 20.3278 - 1-4 NB = 16.1303 1-4 EEL = -661.9637 VDWAALS = 2759.2225 - EELEC = -21272.9483 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59818.9080 - Density = 0.9917 - DV/DL = -60.6387 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 467000 TIME(PS) = 954.000 TEMP(K) = 299.36 PRESS = 0.0 - Etot = -15529.1306 EKtot = 3552.0344 EPtot = -19081.1651 - BOND = 29.0407 ANGLE = 29.0256 DIHED = 20.3278 - 1-4 NB = 16.1303 1-4 EEL = -661.9637 VDWAALS = 2759.2225 - EELEC = -21272.9483 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59818.9080 - Density = 0.9917 - DV/DL = -60.6387 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 468000 TIME(PS) = 956.000 TEMP(K) = 291.78 PRESS = 0.0 - Etot = -15564.7875 EKtot = 3462.1292 EPtot = -19026.9167 - BOND = 27.3141 ANGLE = 20.3431 DIHED = 20.6361 - 1-4 NB = 13.7887 1-4 EEL = -664.2470 VDWAALS = 2844.3433 - EELEC = -21289.0950 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59368.2551 - Density = 0.9992 - DV/DL = -57.0071 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 468000 TIME(PS) = 956.000 TEMP(K) = 291.78 PRESS = 0.0 - Etot = -15564.7875 EKtot = 3462.1292 EPtot = -19026.9167 - BOND = 27.3141 ANGLE = 20.3431 DIHED = 20.6361 - 1-4 NB = 13.7887 1-4 EEL = -664.2470 VDWAALS = 2844.3433 - EELEC = -21289.0950 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59368.2551 - Density = 0.9992 - DV/DL = -57.0071 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 469000 TIME(PS) = 958.000 TEMP(K) = 294.11 PRESS = 0.0 - Etot = -15490.1328 EKtot = 3489.7107 EPtot = -18979.8435 - BOND = 22.1044 ANGLE = 23.2097 DIHED = 15.1766 - 1-4 NB = 16.0673 1-4 EEL = -661.6122 VDWAALS = 2928.9426 - EELEC = -21323.7319 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59627.2511 - Density = 0.9949 - DV/DL = -61.7593 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 469000 TIME(PS) = 958.000 TEMP(K) = 294.11 PRESS = 0.0 - Etot = -15490.1328 EKtot = 3489.7107 EPtot = -18979.8435 - BOND = 22.1044 ANGLE = 23.2097 DIHED = 15.1766 - 1-4 NB = 16.0673 1-4 EEL = -661.6122 VDWAALS = 2928.9426 - EELEC = -21323.7319 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59627.2511 - Density = 0.9949 - DV/DL = -61.7593 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.03261 - -| TI region 1 - - - NSTEP = 470000 TIME(PS) = 960.000 TEMP(K) = 300.89 PRESS = 0.0 - Etot = -15598.6841 EKtot = 3570.2217 EPtot = -19168.9058 - BOND = 21.7185 ANGLE = 19.4147 DIHED = 22.7031 - 1-4 NB = 17.9900 1-4 EEL = -664.3074 VDWAALS = 2830.7355 - EELEC = -21417.1601 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59512.3738 - Density = 0.9968 - DV/DL = -65.5307 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 470000 TIME(PS) = 960.000 TEMP(K) = 300.89 PRESS = 0.0 - Etot = -15598.6841 EKtot = 3570.2217 EPtot = -19168.9058 - BOND = 21.7185 ANGLE = 19.4147 DIHED = 22.7031 - 1-4 NB = 17.9900 1-4 EEL = -664.3074 VDWAALS = 2830.7355 - EELEC = -21417.1601 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59512.3738 - Density = 0.9968 - DV/DL = -65.5307 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 471000 TIME(PS) = 962.000 TEMP(K) = 291.20 PRESS = 0.0 - Etot = -15580.1945 EKtot = 3455.2505 EPtot = -19035.4449 - BOND = 18.6534 ANGLE = 31.1130 DIHED = 17.9493 - 1-4 NB = 16.9978 1-4 EEL = -664.3353 VDWAALS = 2769.9687 - EELEC = -21225.7918 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59845.9889 - Density = 0.9913 - DV/DL = -63.8151 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 471000 TIME(PS) = 962.000 TEMP(K) = 291.20 PRESS = 0.0 - Etot = -15580.1945 EKtot = 3455.2505 EPtot = -19035.4449 - BOND = 18.6534 ANGLE = 31.1130 DIHED = 17.9493 - 1-4 NB = 16.9978 1-4 EEL = -664.3353 VDWAALS = 2769.9687 - EELEC = -21225.7918 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59845.9889 - Density = 0.9913 - DV/DL = -63.8151 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 472000 TIME(PS) = 964.000 TEMP(K) = 295.96 PRESS = 0.0 - Etot = -15489.6389 EKtot = 3511.7126 EPtot = -19001.3515 - BOND = 24.6961 ANGLE = 23.2829 DIHED = 19.1703 - 1-4 NB = 17.8490 1-4 EEL = -664.9060 VDWAALS = 2740.5414 - EELEC = -21161.9854 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59774.1623 - Density = 0.9925 - DV/DL = -55.9011 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 472000 TIME(PS) = 964.000 TEMP(K) = 295.96 PRESS = 0.0 - Etot = -15489.6389 EKtot = 3511.7126 EPtot = -19001.3515 - BOND = 24.6961 ANGLE = 23.2829 DIHED = 19.1703 - 1-4 NB = 17.8490 1-4 EEL = -664.9060 VDWAALS = 2740.5414 - EELEC = -21161.9854 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59774.1623 - Density = 0.9925 - DV/DL = -55.9011 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 473000 TIME(PS) = 966.000 TEMP(K) = 298.00 PRESS = 0.0 - Etot = -15529.6863 EKtot = 3535.9233 EPtot = -19065.6096 - BOND = 19.1964 ANGLE = 20.4303 DIHED = 17.9725 - 1-4 NB = 15.6814 1-4 EEL = -664.0120 VDWAALS = 2713.7157 - EELEC = -21188.5940 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60284.8512 - Density = 0.9841 - DV/DL = -63.0342 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 473000 TIME(PS) = 966.000 TEMP(K) = 298.00 PRESS = 0.0 - Etot = -15529.6863 EKtot = 3535.9233 EPtot = -19065.6096 - BOND = 19.1964 ANGLE = 20.4303 DIHED = 17.9725 - 1-4 NB = 15.6814 1-4 EEL = -664.0120 VDWAALS = 2713.7157 - EELEC = -21188.5940 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60284.8512 - Density = 0.9841 - DV/DL = -63.0342 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 474000 TIME(PS) = 968.000 TEMP(K) = 292.51 PRESS = 0.0 - Etot = -15567.0768 EKtot = 3470.7600 EPtot = -19037.8368 - BOND = 21.9135 ANGLE = 24.4516 DIHED = 21.6542 - 1-4 NB = 18.8874 1-4 EEL = -664.1952 VDWAALS = 2788.6075 - EELEC = -21249.1558 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60003.0085 - Density = 0.9887 - DV/DL = -52.7887 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 474000 TIME(PS) = 968.000 TEMP(K) = 292.51 PRESS = 0.0 - Etot = -15567.0768 EKtot = 3470.7600 EPtot = -19037.8368 - BOND = 21.9135 ANGLE = 24.4516 DIHED = 21.6542 - 1-4 NB = 18.8874 1-4 EEL = -664.1952 VDWAALS = 2788.6075 - EELEC = -21249.1558 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60003.0085 - Density = 0.9887 - DV/DL = -52.7887 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 475000 TIME(PS) = 970.000 TEMP(K) = 295.52 PRESS = 0.0 - Etot = -15569.1812 EKtot = 3506.5242 EPtot = -19075.7054 - BOND = 26.4574 ANGLE = 23.1865 DIHED = 28.8435 - 1-4 NB = 15.0235 1-4 EEL = -670.9254 VDWAALS = 2767.7895 - EELEC = -21266.0803 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60373.0411 - Density = 0.9826 - DV/DL = -56.3284 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 475000 TIME(PS) = 970.000 TEMP(K) = 295.52 PRESS = 0.0 - Etot = -15569.1817 EKtot = 3506.5237 EPtot = -19075.7054 - BOND = 26.4574 ANGLE = 23.1865 DIHED = 28.8435 - 1-4 NB = 15.0235 1-4 EEL = -670.9254 VDWAALS = 2767.7895 - EELEC = -21266.0803 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60373.0411 - Density = 0.9826 - DV/DL = -56.3284 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 476000 TIME(PS) = 972.000 TEMP(K) = 290.20 PRESS = 0.0 - Etot = -15562.6645 EKtot = 3443.3691 EPtot = -19006.0337 - BOND = 25.1381 ANGLE = 27.2250 DIHED = 18.0862 - 1-4 NB = 14.9514 1-4 EEL = -665.8110 VDWAALS = 2692.2909 - EELEC = -21117.9143 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60715.3541 - Density = 0.9771 - DV/DL = -62.6978 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 476000 TIME(PS) = 972.000 TEMP(K) = 290.20 PRESS = 0.0 - Etot = -15562.6645 EKtot = 3443.3691 EPtot = -19006.0337 - BOND = 25.1381 ANGLE = 27.2250 DIHED = 18.0862 - 1-4 NB = 14.9514 1-4 EEL = -665.8110 VDWAALS = 2692.2909 - EELEC = -21117.9143 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60715.3541 - Density = 0.9771 - DV/DL = -62.6978 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 477000 TIME(PS) = 974.000 TEMP(K) = 295.61 PRESS = 0.0 - Etot = -15311.7187 EKtot = 3507.6240 EPtot = -18819.3428 - BOND = 22.0932 ANGLE = 26.0539 DIHED = 22.4508 - 1-4 NB = 16.8726 1-4 EEL = -662.7011 VDWAALS = 2704.7109 - EELEC = -20948.8230 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60597.2694 - Density = 0.9790 - DV/DL = -56.4851 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 477000 TIME(PS) = 974.000 TEMP(K) = 295.61 PRESS = 0.0 - Etot = -15311.7187 EKtot = 3507.6240 EPtot = -18819.3428 - BOND = 22.0932 ANGLE = 26.0539 DIHED = 22.4508 - 1-4 NB = 16.8726 1-4 EEL = -662.7011 VDWAALS = 2704.7109 - EELEC = -20948.8230 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60597.2694 - Density = 0.9790 - DV/DL = -56.4851 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 478000 TIME(PS) = 976.000 TEMP(K) = 301.33 PRESS = 0.0 - Etot = -15514.1719 EKtot = 3575.3879 EPtot = -19089.5599 - BOND = 25.7858 ANGLE = 28.2844 DIHED = 20.4717 - 1-4 NB = 15.6825 1-4 EEL = -667.5181 VDWAALS = 2763.6887 - EELEC = -21275.9548 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59994.4603 - Density = 0.9888 - DV/DL = -57.6007 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 478000 TIME(PS) = 976.000 TEMP(K) = 301.33 PRESS = 0.0 - Etot = -15514.1719 EKtot = 3575.3879 EPtot = -19089.5599 - BOND = 25.7858 ANGLE = 28.2844 DIHED = 20.4717 - 1-4 NB = 15.6825 1-4 EEL = -667.5181 VDWAALS = 2763.6887 - EELEC = -21275.9548 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59994.4603 - Density = 0.9888 - DV/DL = -57.6007 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 479000 TIME(PS) = 978.000 TEMP(K) = 298.12 PRESS = 0.0 - Etot = -15535.8414 EKtot = 3537.3340 EPtot = -19073.1754 - BOND = 16.9950 ANGLE = 24.6937 DIHED = 22.3980 - 1-4 NB = 16.4836 1-4 EEL = -668.2613 VDWAALS = 2783.3028 - EELEC = -21268.7872 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60026.0432 - Density = 0.9883 - DV/DL = -57.1847 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 479000 TIME(PS) = 978.000 TEMP(K) = 298.12 PRESS = 0.0 - Etot = -15535.8414 EKtot = 3537.3340 EPtot = -19073.1754 - BOND = 16.9950 ANGLE = 24.6937 DIHED = 22.3980 - 1-4 NB = 16.4836 1-4 EEL = -668.2613 VDWAALS = 2783.3028 - EELEC = -21268.7872 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60026.0432 - Density = 0.9883 - DV/DL = -57.1847 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.17825 - -| TI region 1 - - - NSTEP = 480000 TIME(PS) = 980.000 TEMP(K) = 300.45 PRESS = 0.0 - Etot = -15477.3493 EKtot = 3564.9639 EPtot = -19042.3132 - BOND = 17.4206 ANGLE = 27.2813 DIHED = 17.4238 - 1-4 NB = 14.2285 1-4 EEL = -662.9280 VDWAALS = 2806.5131 - EELEC = -21262.2525 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60279.6457 - Density = 0.9841 - DV/DL = -58.0727 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 480000 TIME(PS) = 980.000 TEMP(K) = 300.45 PRESS = 0.0 - Etot = -15477.3493 EKtot = 3564.9639 EPtot = -19042.3132 - BOND = 17.4206 ANGLE = 27.2813 DIHED = 17.4238 - 1-4 NB = 14.2285 1-4 EEL = -662.9280 VDWAALS = 2806.5131 - EELEC = -21262.2525 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60279.6457 - Density = 0.9841 - DV/DL = -58.0727 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 481000 TIME(PS) = 982.000 TEMP(K) = 298.85 PRESS = 0.0 - Etot = -15426.3127 EKtot = 3546.0015 EPtot = -18972.3142 - BOND = 19.2200 ANGLE = 26.4194 DIHED = 20.5854 - 1-4 NB = 13.0100 1-4 EEL = -666.0104 VDWAALS = 2727.7267 - EELEC = -21113.2654 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60151.7786 - Density = 0.9862 - DV/DL = -58.0188 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 481000 TIME(PS) = 982.000 TEMP(K) = 298.85 PRESS = 0.0 - Etot = -15426.3127 EKtot = 3546.0015 EPtot = -18972.3142 - BOND = 19.2200 ANGLE = 26.4194 DIHED = 20.5854 - 1-4 NB = 13.0100 1-4 EEL = -666.0104 VDWAALS = 2727.7267 - EELEC = -21113.2654 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60151.7786 - Density = 0.9862 - DV/DL = -58.0188 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 482000 TIME(PS) = 984.000 TEMP(K) = 302.22 PRESS = 0.0 - Etot = -15484.6434 EKtot = 3585.9790 EPtot = -19070.6224 - BOND = 26.2236 ANGLE = 23.8200 DIHED = 16.1052 - 1-4 NB = 14.6657 1-4 EEL = -665.5222 VDWAALS = 2835.1943 - EELEC = -21321.1090 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59976.3159 - Density = 0.9891 - DV/DL = -56.6841 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 482000 TIME(PS) = 984.000 TEMP(K) = 302.22 PRESS = 0.0 - Etot = -15484.6434 EKtot = 3585.9790 EPtot = -19070.6224 - BOND = 26.2236 ANGLE = 23.8200 DIHED = 16.1052 - 1-4 NB = 14.6657 1-4 EEL = -665.5222 VDWAALS = 2835.1943 - EELEC = -21321.1090 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59976.3159 - Density = 0.9891 - DV/DL = -56.6841 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 483000 TIME(PS) = 986.000 TEMP(K) = 298.01 PRESS = 0.0 - Etot = -15594.6912 EKtot = 3536.0657 EPtot = -19130.7569 - BOND = 16.3425 ANGLE = 24.1682 DIHED = 24.3765 - 1-4 NB = 15.2307 1-4 EEL = -664.3300 VDWAALS = 2774.6435 - EELEC = -21321.1882 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59771.3322 - Density = 0.9925 - DV/DL = -55.3334 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 483000 TIME(PS) = 986.000 TEMP(K) = 298.01 PRESS = 0.0 - Etot = -15594.6912 EKtot = 3536.0657 EPtot = -19130.7569 - BOND = 16.3425 ANGLE = 24.1682 DIHED = 24.3765 - 1-4 NB = 15.2307 1-4 EEL = -664.3300 VDWAALS = 2774.6435 - EELEC = -21321.1882 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59771.3322 - Density = 0.9925 - DV/DL = -55.3334 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 484000 TIME(PS) = 988.000 TEMP(K) = 299.09 PRESS = 0.0 - Etot = -15527.4676 EKtot = 3548.8525 EPtot = -19076.3201 - BOND = 21.0332 ANGLE = 29.4476 DIHED = 24.2979 - 1-4 NB = 16.7533 1-4 EEL = -667.4017 VDWAALS = 2886.7036 - EELEC = -21387.1540 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59372.7411 - Density = 0.9992 - DV/DL = -54.9665 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 484000 TIME(PS) = 988.000 TEMP(K) = 299.09 PRESS = 0.0 - Etot = -15527.4676 EKtot = 3548.8525 EPtot = -19076.3201 - BOND = 21.0332 ANGLE = 29.4476 DIHED = 24.2979 - 1-4 NB = 16.7533 1-4 EEL = -667.4017 VDWAALS = 2886.7036 - EELEC = -21387.1540 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59372.7411 - Density = 0.9992 - DV/DL = -54.9665 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 485000 TIME(PS) = 990.000 TEMP(K) = 300.57 PRESS = 0.0 - Etot = -15400.8823 EKtot = 3566.3730 EPtot = -18967.2553 - BOND = 19.7883 ANGLE = 21.4268 DIHED = 22.7732 - 1-4 NB = 13.5517 1-4 EEL = -663.2391 VDWAALS = 2860.7270 - EELEC = -21242.2833 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59438.8366 - Density = 0.9981 - DV/DL = -54.8379 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 485000 TIME(PS) = 990.000 TEMP(K) = 300.57 PRESS = 0.0 - Etot = -15400.8823 EKtot = 3566.3730 EPtot = -18967.2553 - BOND = 19.7883 ANGLE = 21.4268 DIHED = 22.7732 - 1-4 NB = 13.5517 1-4 EEL = -663.2391 VDWAALS = 2860.7270 - EELEC = -21242.2833 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59438.8366 - Density = 0.9981 - DV/DL = -54.8379 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 486000 TIME(PS) = 992.000 TEMP(K) = 299.21 PRESS = 0.0 - Etot = -15580.0340 EKtot = 3550.2886 EPtot = -19130.3226 - BOND = 25.5673 ANGLE = 16.0683 DIHED = 23.7497 - 1-4 NB = 18.2450 1-4 EEL = -676.0102 VDWAALS = 2921.9873 - EELEC = -21459.9300 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59381.3446 - Density = 0.9990 - DV/DL = -58.1698 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 486000 TIME(PS) = 992.000 TEMP(K) = 299.21 PRESS = 0.0 - Etot = -15580.0340 EKtot = 3550.2886 EPtot = -19130.3226 - BOND = 25.5673 ANGLE = 16.0683 DIHED = 23.7497 - 1-4 NB = 18.2450 1-4 EEL = -676.0102 VDWAALS = 2921.9873 - EELEC = -21459.9300 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59381.3446 - Density = 0.9990 - DV/DL = -58.1698 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 487000 TIME(PS) = 994.000 TEMP(K) = 296.21 PRESS = 0.0 - Etot = -15624.6719 EKtot = 3514.6628 EPtot = -19139.3347 - BOND = 17.5803 ANGLE = 22.2029 DIHED = 15.9053 - 1-4 NB = 17.9523 1-4 EEL = -668.1355 VDWAALS = 2848.7373 - EELEC = -21393.5774 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60060.1951 - Density = 0.9877 - DV/DL = -56.4179 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 487000 TIME(PS) = 994.000 TEMP(K) = 296.21 PRESS = 0.0 - Etot = -15624.6719 EKtot = 3514.6628 EPtot = -19139.3347 - BOND = 17.5803 ANGLE = 22.2029 DIHED = 15.9053 - 1-4 NB = 17.9523 1-4 EEL = -668.1355 VDWAALS = 2848.7373 - EELEC = -21393.5774 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60060.1951 - Density = 0.9877 - DV/DL = -56.4179 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 488000 TIME(PS) = 996.000 TEMP(K) = 289.60 PRESS = 0.0 - Etot = -15548.0935 EKtot = 3436.2461 EPtot = -18984.3396 - BOND = 23.7592 ANGLE = 30.4190 DIHED = 15.5047 - 1-4 NB = 13.0935 1-4 EEL = -655.3193 VDWAALS = 2707.4212 - EELEC = -21119.2180 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60408.7884 - Density = 0.9820 - DV/DL = -61.5882 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 488000 TIME(PS) = 996.000 TEMP(K) = 289.60 PRESS = 0.0 - Etot = -15548.0935 EKtot = 3436.2461 EPtot = -18984.3396 - BOND = 23.7592 ANGLE = 30.4190 DIHED = 15.5047 - 1-4 NB = 13.0935 1-4 EEL = -655.3193 VDWAALS = 2707.4212 - EELEC = -21119.2180 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60408.7884 - Density = 0.9820 - DV/DL = -61.5882 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 489000 TIME(PS) = 998.000 TEMP(K) = 300.28 PRESS = 0.0 - Etot = -15395.2103 EKtot = 3562.9277 EPtot = -18958.1381 - BOND = 17.8409 ANGLE = 25.3424 DIHED = 26.1629 - 1-4 NB = 16.8488 1-4 EEL = -665.1265 VDWAALS = 2719.0653 - EELEC = -21098.2719 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60233.8364 - Density = 0.9849 - DV/DL = -60.4078 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 489000 TIME(PS) = 998.000 TEMP(K) = 300.28 PRESS = 0.0 - Etot = -15395.2103 EKtot = 3562.9277 EPtot = -18958.1381 - BOND = 17.8409 ANGLE = 25.3424 DIHED = 26.1629 - 1-4 NB = 16.8488 1-4 EEL = -665.1265 VDWAALS = 2719.0653 - EELEC = -21098.2719 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60233.8364 - Density = 0.9849 - DV/DL = -60.4078 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.07485 - -| TI region 1 - - - NSTEP = 490000 TIME(PS) = 1000.000 TEMP(K) = 297.63 PRESS = 0.0 - Etot = -15491.6955 EKtot = 3531.5679 EPtot = -19023.2634 - BOND = 14.7469 ANGLE = 26.5612 DIHED = 21.4524 - 1-4 NB = 18.5239 1-4 EEL = -664.1137 VDWAALS = 2780.1457 - EELEC = -21220.5798 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59734.2265 - Density = 0.9931 - DV/DL = -57.3384 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 490000 TIME(PS) = 1000.000 TEMP(K) = 297.63 PRESS = 0.0 - Etot = -15491.6955 EKtot = 3531.5679 EPtot = -19023.2634 - BOND = 14.7469 ANGLE = 26.5612 DIHED = 21.4524 - 1-4 NB = 18.5239 1-4 EEL = -664.1137 VDWAALS = 2780.1457 - EELEC = -21220.5798 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59734.2265 - Density = 0.9931 - DV/DL = -57.3384 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 491000 TIME(PS) = 1002.000 TEMP(K) = 292.91 PRESS = 0.0 - Etot = -15641.8552 EKtot = 3475.5610 EPtot = -19117.4163 - BOND = 17.4452 ANGLE = 22.2334 DIHED = 15.6506 - 1-4 NB = 14.5410 1-4 EEL = -654.1687 VDWAALS = 2782.5297 - EELEC = -21315.6474 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59845.6066 - Density = 0.9913 - DV/DL = -67.4401 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 491000 TIME(PS) = 1002.000 TEMP(K) = 292.91 PRESS = 0.0 - Etot = -15641.8552 EKtot = 3475.5610 EPtot = -19117.4163 - BOND = 17.4452 ANGLE = 22.2334 DIHED = 15.6506 - 1-4 NB = 14.5410 1-4 EEL = -654.1687 VDWAALS = 2782.5297 - EELEC = -21315.6474 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59845.6066 - Density = 0.9913 - DV/DL = -67.4401 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 492000 TIME(PS) = 1004.000 TEMP(K) = 296.14 PRESS = 0.0 - Etot = -15484.4000 EKtot = 3513.9075 EPtot = -18998.3075 - BOND = 12.5714 ANGLE = 21.7605 DIHED = 27.7236 - 1-4 NB = 18.0290 1-4 EEL = -670.5812 VDWAALS = 2785.1912 - EELEC = -21193.0019 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60338.5426 - Density = 0.9832 - DV/DL = -59.8400 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 492000 TIME(PS) = 1004.000 TEMP(K) = 296.14 PRESS = 0.0 - Etot = -15484.4000 EKtot = 3513.9075 EPtot = -18998.3075 - BOND = 12.5714 ANGLE = 21.7605 DIHED = 27.7236 - 1-4 NB = 18.0290 1-4 EEL = -670.5812 VDWAALS = 2785.1912 - EELEC = -21193.0019 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60338.5426 - Density = 0.9832 - DV/DL = -59.8400 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 493000 TIME(PS) = 1006.000 TEMP(K) = 301.11 PRESS = 0.0 - Etot = -15468.3269 EKtot = 3572.8638 EPtot = -19041.1906 - BOND = 16.0453 ANGLE = 22.3557 DIHED = 22.3508 - 1-4 NB = 16.1427 1-4 EEL = -661.7631 VDWAALS = 2757.8603 - EELEC = -21214.1823 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59888.3520 - Density = 0.9906 - DV/DL = -57.1350 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 493000 TIME(PS) = 1006.000 TEMP(K) = 301.11 PRESS = 0.0 - Etot = -15468.3269 EKtot = 3572.8638 EPtot = -19041.1906 - BOND = 16.0453 ANGLE = 22.3557 DIHED = 22.3508 - 1-4 NB = 16.1427 1-4 EEL = -661.7631 VDWAALS = 2757.8603 - EELEC = -21214.1823 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59888.3520 - Density = 0.9906 - DV/DL = -57.1350 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 494000 TIME(PS) = 1008.000 TEMP(K) = 301.62 PRESS = 0.0 - Etot = -15429.0253 EKtot = 3578.9353 EPtot = -19007.9606 - BOND = 28.2650 ANGLE = 23.7663 DIHED = 19.7522 - 1-4 NB = 15.2763 1-4 EEL = -663.9456 VDWAALS = 2739.4115 - EELEC = -21170.4864 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60386.2140 - Density = 0.9824 - DV/DL = -56.2985 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 494000 TIME(PS) = 1008.000 TEMP(K) = 301.62 PRESS = 0.0 - Etot = -15429.0253 EKtot = 3578.9353 EPtot = -19007.9606 - BOND = 28.2650 ANGLE = 23.7663 DIHED = 19.7522 - 1-4 NB = 15.2763 1-4 EEL = -663.9456 VDWAALS = 2739.4115 - EELEC = -21170.4864 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60386.2140 - Density = 0.9824 - DV/DL = -56.2985 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 495000 TIME(PS) = 1010.000 TEMP(K) = 300.78 PRESS = 0.0 - Etot = -15535.6385 EKtot = 3568.9390 EPtot = -19104.5774 - BOND = 23.2256 ANGLE = 23.4659 DIHED = 23.7885 - 1-4 NB = 16.4069 1-4 EEL = -671.2090 VDWAALS = 2842.5964 - EELEC = -21362.8517 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60125.6261 - Density = 0.9867 - DV/DL = -54.4367 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 495000 TIME(PS) = 1010.000 TEMP(K) = 300.78 PRESS = 0.0 - Etot = -15535.6385 EKtot = 3568.9390 EPtot = -19104.5774 - BOND = 23.2256 ANGLE = 23.4659 DIHED = 23.7885 - 1-4 NB = 16.4069 1-4 EEL = -671.2090 VDWAALS = 2842.5964 - EELEC = -21362.8517 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60125.6261 - Density = 0.9867 - DV/DL = -54.4367 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 496000 TIME(PS) = 1012.000 TEMP(K) = 300.94 PRESS = 0.0 - Etot = -15396.2960 EKtot = 3570.8518 EPtot = -18967.1478 - BOND = 19.8391 ANGLE = 27.1444 DIHED = 21.1557 - 1-4 NB = 14.7700 1-4 EEL = -664.0796 VDWAALS = 2794.4711 - EELEC = -21180.4485 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60125.6261 - Density = 0.9867 - DV/DL = -52.8366 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 496000 TIME(PS) = 1012.000 TEMP(K) = 300.94 PRESS = 0.0 - Etot = -15396.2960 EKtot = 3570.8518 EPtot = -18967.1478 - BOND = 19.8391 ANGLE = 27.1444 DIHED = 21.1557 - 1-4 NB = 14.7700 1-4 EEL = -664.0796 VDWAALS = 2794.4711 - EELEC = -21180.4485 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60125.6261 - Density = 0.9867 - DV/DL = -52.8366 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 497000 TIME(PS) = 1014.000 TEMP(K) = 297.68 PRESS = 0.0 - Etot = -15498.7980 EKtot = 3532.1709 EPtot = -19030.9689 - BOND = 18.1081 ANGLE = 23.6759 DIHED = 20.9551 - 1-4 NB = 14.7069 1-4 EEL = -666.5052 VDWAALS = 2894.9783 - EELEC = -21336.8879 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59846.9832 - Density = 0.9913 - DV/DL = -61.2843 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 497000 TIME(PS) = 1014.000 TEMP(K) = 297.68 PRESS = 0.0 - Etot = -15498.7980 EKtot = 3532.1709 EPtot = -19030.9689 - BOND = 18.1081 ANGLE = 23.6759 DIHED = 20.9551 - 1-4 NB = 14.7069 1-4 EEL = -666.5052 VDWAALS = 2894.9783 - EELEC = -21336.8879 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59846.9832 - Density = 0.9913 - DV/DL = -61.2843 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 498000 TIME(PS) = 1016.000 TEMP(K) = 300.61 PRESS = 0.0 - Etot = -15472.3856 EKtot = 3566.9326 EPtot = -19039.3182 - BOND = 21.0354 ANGLE = 28.0602 DIHED = 23.0300 - 1-4 NB = 14.1714 1-4 EEL = -661.6610 VDWAALS = 2765.4984 - EELEC = -21229.4526 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59988.1744 - Density = 0.9889 - DV/DL = -57.7412 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 498000 TIME(PS) = 1016.000 TEMP(K) = 300.61 PRESS = 0.0 - Etot = -15472.3856 EKtot = 3566.9326 EPtot = -19039.3182 - BOND = 21.0354 ANGLE = 28.0602 DIHED = 23.0300 - 1-4 NB = 14.1714 1-4 EEL = -661.6610 VDWAALS = 2765.4984 - EELEC = -21229.4526 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59988.1744 - Density = 0.9889 - DV/DL = -57.7412 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 499000 TIME(PS) = 1018.000 TEMP(K) = 299.65 PRESS = 0.0 - Etot = -15422.1482 EKtot = 3555.5276 EPtot = -18977.6758 - BOND = 26.6732 ANGLE = 27.6132 DIHED = 23.0547 - 1-4 NB = 15.8795 1-4 EEL = -664.7325 VDWAALS = 2798.2073 - EELEC = -21204.3711 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59988.1744 - Density = 0.9889 - DV/DL = -60.6646 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 499000 TIME(PS) = 1018.000 TEMP(K) = 299.65 PRESS = 0.0 - Etot = -15422.1482 EKtot = 3555.5276 EPtot = -18977.6758 - BOND = 26.6732 ANGLE = 27.6132 DIHED = 23.0547 - 1-4 NB = 15.8795 1-4 EEL = -664.7325 VDWAALS = 2798.2073 - EELEC = -21204.3711 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59988.1744 - Density = 0.9889 - DV/DL = -60.6646 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.07937 -wrapping first mol.: 0.00000 0.00000 34.07937 - -| TI region 1 - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 300.83 PRESS = 0.0 - Etot = -15395.2467 EKtot = 3569.5149 EPtot = -18964.7616 - BOND = 21.3726 ANGLE = 25.9305 DIHED = 22.6309 - 1-4 NB = 15.5093 1-4 EEL = -664.7591 VDWAALS = 2738.7819 - EELEC = -21124.2275 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59757.9949 - Density = 0.9927 - DV/DL = -53.9034 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 300.83 PRESS = 0.0 - Etot = -15395.2467 EKtot = 3569.5149 EPtot = -18964.7616 - BOND = 21.3726 ANGLE = 25.9305 DIHED = 22.6309 - 1-4 NB = 15.5093 1-4 EEL = -664.7591 VDWAALS = 2738.7819 - EELEC = -21124.2275 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59757.9949 - Density = 0.9927 - DV/DL = -53.9034 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.46 PRESS = 0.0 - Etot = -15523.9155 EKtot = 3529.4982 EPtot = -19053.4138 - BOND = 21.0142 ANGLE = 24.2498 DIHED = 21.5485 - 1-4 NB = 15.6363 1-4 EEL = -665.3669 VDWAALS = 2785.2954 - EELEC = -21255.7911 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59924.6589 - Density = 0.9900 - DV/DL = -59.1093 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.93 PRESS = 0.0 - Etot = 86.5865 EKtot = 46.6263 EPtot = 70.7522 - BOND = 4.1307 ANGLE = 3.8543 DIHED = 3.5030 - 1-4 NB = 1.4168 1-4 EEL = 4.3067 VDWAALS = 68.8074 - EELEC = 114.8887 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 338.9119 - Density = 0.0056 - DV/DL = 3.8011 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.46 PRESS = 0.0 - Etot = -15523.9155 EKtot = 3529.4982 EPtot = -19053.4138 - BOND = 21.0142 ANGLE = 24.2498 DIHED = 21.5485 - 1-4 NB = 15.6363 1-4 EEL = -665.3669 VDWAALS = 2785.2954 - EELEC = -21255.7911 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59924.6589 - Density = 0.9900 - DV/DL = -59.1093 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.93 PRESS = 0.0 - Etot = 86.5865 EKtot = 46.6263 EPtot = 70.7522 - BOND = 4.1307 ANGLE = 3.8543 DIHED = 3.5030 - 1-4 NB = 1.4168 1-4 EEL = 4.3067 VDWAALS = 68.8074 - EELEC = 114.8887 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 338.9119 - Density = 0.0056 - DV/DL = 3.8011 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.93 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -58.5172 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -58.5172 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 500000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.43 PRESS = 0.0 - Etot = -15519.5613 EKtot = 3529.1953 EPtot = -19048.7566 - BOND = 21.4251 ANGLE = 24.0132 DIHED = 22.5422 - 1-4 NB = 15.6789 1-4 EEL = -665.7174 VDWAALS = 2785.0070 - EELEC = -21251.7056 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60038.8158 - Density = 0.9881 - DV/DL = -59.0440 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.87 PRESS = 0.0 - Etot = 147.9937 EKtot = 57.7858 EPtot = 111.2933 - BOND = 4.1610 ANGLE = 3.9349 DIHED = 3.8595 - 1-4 NB = 1.4676 1-4 EEL = 4.3792 VDWAALS = 78.8514 - EELEC = 167.7479 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 360.4632 - Density = 0.0059 - DV/DL = 3.7470 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 500000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.43 PRESS = 0.0 - Etot = -15519.5613 EKtot = 3529.1953 EPtot = -19048.7566 - BOND = 21.4251 ANGLE = 24.0132 DIHED = 22.5422 - 1-4 NB = 15.6789 1-4 EEL = -665.7174 VDWAALS = 2785.0070 - EELEC = -21251.7056 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60038.8158 - Density = 0.9881 - DV/DL = -59.0440 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.87 PRESS = 0.0 - Etot = 147.9937 EKtot = 57.7858 EPtot = 111.2933 - BOND = 4.1610 ANGLE = 3.9349 DIHED = 3.8595 - 1-4 NB = 1.4676 1-4 EEL = 4.3792 VDWAALS = 78.8514 - EELEC = 167.7479 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 360.4632 - Density = 0.0059 - DV/DL = 3.7470 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 500000 STEPS - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.87 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -58.4537 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -58.4537 - ------------------------------------------------------------------------------ - -| MC Barostat: 5000 volume changes attempted. -| MC Barostat: 1943 changes successful ( 38.86%) - ------------------------------------------------------------------------------ - --------------------------------------------------------------------------------- - 5. TIMINGS --------------------------------------------------------------------------------- - -| NonSetup CPU Time in Major Routines: -| -| Routine Sec % -| ------------------------------ -| Nonbond 241.47 77.93 -| Bond 0.00 0.00 -| Angle 0.00 0.00 -| Dihedral 0.00 0.00 -| Shake 6.42 2.07 -| RunMD 58.05 18.73 -| Other 3.91 1.26 -| ------------------------------ -| Total 309.85 - -| PME Nonbond Pairlist CPU Time: -| -| Routine Sec % -| --------------------------------- -| Set Up Cit 0.00 0.00 -| Build List 0.00 0.00 -| --------------------------------- -| Total 0.00 0.00 - -| PME Direct Force CPU Time: -| -| Routine Sec % -| --------------------------------- -| NonBonded Calc 0.00 0.00 -| Exclude Masked 0.00 0.00 -| Other 0.42 0.14 -| --------------------------------- -| Total 0.42 0.14 - -| PME Reciprocal Force CPU Time: -| -| Routine Sec % -| --------------------------------- -| 1D bspline 0.00 0.00 -| Grid Charges 0.00 0.00 -| Scalar Sum 0.00 0.00 -| Gradient Sum 0.00 0.00 -| FFT 0.00 0.00 -| --------------------------------- -| Total 0.00 0.00 - -| Final Performance Info: -| ----------------------------------------------------- -| Average timings for last 17000 steps: -| Elapsed(s) = 10.62 Per Step(ms) = 0.62 -| ns/day = 276.63 seconds/ns = 312.33 -| -| Average timings for all steps: -| Elapsed(s) = 311.14 Per Step(ms) = 0.62 -| ns/day = 277.69 seconds/ns = 311.14 -| ----------------------------------------------------- - -| Setup CPU time: 1.24 seconds -| NonSetup CPU time: 309.85 seconds -| Total CPU time: 311.08 seconds 0.09 hours - -| Setup wall time: 1 seconds -| NonSetup wall time: 311 seconds -| Total wall time: 312 seconds 0.09 hours diff --git a/src/alchemtest/amber/simplesolvated/charge/0.50/ti-0.50.out.tar.bz2 b/src/alchemtest/amber/simplesolvated/charge/0.50/ti-0.50.out.tar.bz2 new file mode 100644 index 0000000000000000000000000000000000000000..a7510eff022cb4742e9b5de8e72c2bb8b84984d4 GIT binary patch literal 46674 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zz|h#!+~34c?9+SITDi7^dH1Wkv}7AJYQb#2K`ZgT*L~ZkYY9OW4rdxiO)Y+m6#aFh znz*b5CS+=FPG2;yxbnQe;oHX-Hh%ZlX)Tl literal 0 HcmV?d00001 diff --git a/src/alchemtest/amber/simplesolvated/charge/1.00/ti-1.00.out b/src/alchemtest/amber/simplesolvated/charge/1.00/ti-1.00.out deleted file mode 100644 index 52b31be..0000000 --- a/src/alchemtest/amber/simplesolvated/charge/1.00/ti-1.00.out +++ /dev/null @@ -1,15251 +0,0 @@ - - ------------------------------------------------------- - Amber 16 PMEMD 2016 - ------------------------------------------------------- - -| PMEMD implementation of SANDER, Release 16 - -| Run on 09/25/2017 at 15:28:01 - -| Executable path: /software/amber16_latest_patched/bin/pmemd.cuda -| Working directory: /free_energy/17124-1~18637-1/solvated/charge/1.00 -| Hostname: stxcompute010 - - [-O]verwriting output - -File Assignments: -| MDIN: ti.in -| MDOUT: ti-1.00.out -| INPCRD: heat-1.00.rst7 -| PARM: ti.parm7 -| RESTRT: ti-1.00.rst7 -| REFC: heat-1.00.rst7 -| MDVEL: mdvel -| MDEN: ti-1.00.en -| MDCRD: ti-1.00.nc -| MDINFO: ti-1.00.info -| MDFRC: mdfrc - - - Here is the input file: - -TI/FEP, NpT, charge transformation - &cntrl - ! please adjust namelist parameters to your needs! - - ! parameters for general MD - imin = 0, nstlim = 500000, irest = 1, ntx = 5, dt = 0.002, - ntt = 3, temp0 = 298.0, gamma_ln = 2.0, ig = -1, - ntb = 2, - ntp = 1, barostat = 2, pres0 = 1.01325, taup = 2.0, - ntwe = 1000, ntwx = 10000, ntpr = 1000, ntwr = 50000, ntave = 50000, - ioutfm = 1, iwrap = 1, ntxo = 2, - - ! parameters for alchemical free energy simulation - ntc = 2, ntf = 1, - noshakemask = ':1,2', - - icfe = 1, ifsc = 0, clambda = 1.00, scalpha = 0.5, scbeta = 12.0, - ifmbar = 0, bar_intervall = 500, bar_l_min = 0.0, bar_l_max = 1.0, - bar_l_incr = 0.1, ! ntpr = bar_intervall for alchemical analysis tool - - timask1=':1', timask2=':2', -scmask1='', -scmask2='', - crgmask = '', - / - &ewald - / - - -Note: ig = -1. Setting random seed to 305667 based on wallclock time in - microseconds. -| irandom = 1, using AMBER's internal random number generator (default). - -|--------------------- INFORMATION ---------------------- -| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. -| Version 16.0.0 -| -| 02/25/2016 -| -| Implementation by: -| Ross C. Walker (SDSC) -| Scott Le Grand (nVIDIA) -| -| Precision model in use: -| [SPFP] - Single Precision Forces, 64-bit Fixed Point -| Accumulation. (Default) -| -|-------------------------------------------------------- - -|----------------- CITATION INFORMATION ----------------- -| -| When publishing work that utilized the CUDA version -| of AMBER, please cite the following in addition to -| the regular AMBER citations: -| -| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan -| Poole; Scott Le Grand; Ross C. Walker "Routine -| microsecond molecular dynamics simulations with -| AMBER - Part II: Particle Mesh Ewald", J. Chem. -| Theory Comput., 2013, 9 (9), pp3878-3888, -| DOI: 10.1021/ct400314y. -| -| - Andreas W. Goetz; Mark J. Williamson; Dong Xu; -| Duncan Poole; Scott Le Grand; Ross C. Walker -| "Routine microsecond molecular dynamics simulations -| with AMBER - Part I: Generalized Born", J. Chem. -| Theory Comput., 2012, 8 (5), pp1542-1555. -| -| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker -| "SPFP: Speed without compromise - a mixed precision -| model for GPU accelerated molecular dynamics -| simulations.", Comp. Phys. Comm., 2013, 184 -| pp374-380, DOI: 10.1016/j.cpc.2012.09.022 -| -|-------------------------------------------------------- - -|------------------- GPU DEVICE INFO -------------------- -| -| CUDA_VISIBLE_DEVICES: 1 -| CUDA Capable Devices Detected: 1 -| CUDA Device ID in use: 0 -| CUDA Device Name: GeForce GTX 1080 Ti -| CUDA Device Global Mem Size: 11172 MB -| CUDA Device Num Multiprocessors: 28 -| CUDA Device Core Freq: 1.58 GHz -| -|-------------------------------------------------------- - - -| Conditional Compilation Defines Used: -| PUBFFT -| BINTRAJ -| CUDA -| EMIL - -| Largest sphere to fit in unit cell has radius = 17.062 - -| New format PARM file being parsed. -| Version = 1.000 Date = 09/25/17 Time = 14:56:00 - -| Note: 1-4 EEL scale factors are being read from the topology file. - -| Note: 1-4 VDW scale factors are being read from the topology file. -| Duplicated 0 dihedrals - -| Duplicated 0 dihedrals - --------------------------------------------------------------------------------- - 1. RESOURCE USE: --------------------------------------------------------------------------------- - - getting box info from netcdf restart file - NATOM = 5986 NTYPES = 15 NBONH = 5926 MBONA = 62 - NTHETH = 94 MTHETA = 84 NPHIH = 149 MPHIA = 130 - NHPARM = 0 NPARM = 0 NNB = 8354 NRES = 1962 - NBONA = 62 NTHETA = 84 NPHIA = 130 NUMBND = 20 - NUMANG = 30 NPTRA = 21 NATYP = 16 NPHB = 1 - IFBOX = 1 NMXRS = 53 IFCAP = 0 NEXTRA = 0 - NCOPY = 0 - -| Coordinate Index Table dimensions: 9 9 7 -| Direct force subcell size = 4.5418 4.7790 4.8749 - - BOX TYPE: RECTILINEAR - --------------------------------------------------------------------------------- - 2. CONTROL DATA FOR THE RUN --------------------------------------------------------------------------------- - -INT - -General flags: - imin = 0, nmropt = 0 - -Nature and format of input: - ntx = 5, irest = 1, ntrx = 1 - -Nature and format of output: - ntxo = 2, ntpr = 1000, ntrx = 1, ntwr = 50000 - iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 1000 - ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 - -Potential function: - ntf = 1, ntb = 2, igb = 0, nsnb = 25 - ipol = 0, gbsa = 0, iesp = 0 - dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 - -Frozen or restrained atoms: - ibelly = 0, ntr = 0 - -Molecular dynamics: - nstlim = 500000, nscm = 1000, nrespa = 1 - t = 0.00000, dt = 0.00200, vlimit = -1.00000 - -Langevin dynamics temperature regulation: - ig = 305667 - temp0 = 298.00000, tempi = 0.00000, gamma_ln= 2.00000 - -Pressure regulation: - ntp = 1 - pres0 = 1.01325, comp = 44.60000, taup = 2.00000 - Monte-Carlo Barostat: - mcbarint = 100 - -SHAKE: - ntc = 2, jfastw = 0 - tol = 0.00001 - -Free energy options: - icfe = 1, ifsc = 0, klambda = 1 - clambda = 1.0000, scalpha = 0.5000, scbeta = 12.0000 - sceeorder = 2 - dynlmb = 0.0000 logdvdl = 0 - -| Intermolecular bonds treatment: -| no_intermolecular_bonds = 1 - -| Energy averages sample interval: -| ene_avg_sampling = 1 - -Ewald parameters: - verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 - vdwmeth = 1, eedmeth = 1, netfrc = 1 - Box X = 40.877 Box Y = 43.011 Box Z = 34.124 - Alpha = 90.000 Beta = 90.000 Gamma = 90.000 - NFFT1 = 48 NFFT2 = 48 NFFT3 = 36 - Cutoff= 8.000 Tol =0.100E-04 - Ewald Coefficient = 0.34864 - Interpolation order = 4 - TI Mask 1 :1; matches 53 atoms - TI Mask 2 :2; matches 53 atoms - TI region 1: 5933 atoms - TI region 2: 5933 atoms - Checking for mismatched coordinates. - Noshake mask :1,2; matches 106 atoms. -| MONTE CARLO BAROSTAT IMPORTANT NOTE: -| The Monte-Carlo barostat does not require the virial to adjust the system volume. -| Since it is an expensive calculation, it is skipped for efficiency. A side-effect -| is that the reported pressure is always 0 because it is not calculated. - --------------------------------------------------------------------------------- - 3. ATOMIC COORDINATES AND VELOCITIES --------------------------------------------------------------------------------- - -INT - begin time read from input coords = 20.000 ps - - - Number of triangulated 3-point waters found: 1960 - Removing shake constraints from C30 INT 1 -- H52 INT 1 - Removing shake constraints from C30 INT 1 -- H53 INT 1 - Removing shake constraints from C30 INT 1 -- H51 INT 1 - Removing shake constraints from C26 INT 1 -- H47 INT 1 - Removing shake constraints from C26 INT 1 -- H48 INT 1 - Removing shake constraints from C26 INT 1 -- H49 INT 1 - Removing shake constraints from C24 INT 1 -- H46 INT 1 - Removing shake constraints from N27 INT 1 -- H50 INT 1 - Removing shake constraints from C21 INT 1 -- H45 INT 1 - Removing shake constraints from C20 INT 1 -- H42 INT 1 - Removing shake constraints from C20 INT 1 -- H43 INT 1 - Removing shake constraints from C20 INT 1 -- H44 INT 1 - Removing shake constraints from C16 INT 1 -- H40 INT 1 - Removing shake constraints from C16 INT 1 -- H41 INT 1 - Removing shake constraints from N13 INT 1 -- H39 INT 1 - Removing shake constraints from N9 INT 1 -- H38 INT 1 - Removing shake constraints from N9 INT 1 -- H37 INT 1 - Removing shake constraints from C7 INT 1 -- H36 INT 1 - Removing shake constraints from C2 INT 1 -- H34 INT 1 - Removing shake constraints from C2 INT 1 -- H35 INT 1 - Removing shake constraints from C1 INT 1 -- H31 INT 1 - Removing shake constraints from C1 INT 1 -- H32 INT 1 - Removing shake constraints from C1 INT 1 -- H33 INT 1 - Removing shake constraints from C30 L1 2 -- H52 L1 2 - Removing shake constraints from C30 L1 2 -- H53 L1 2 - Removing shake constraints from C30 L1 2 -- H51 L1 2 - Removing shake constraints from C26 L1 2 -- H47 L1 2 - Removing shake constraints from C26 L1 2 -- H48 L1 2 - Removing shake constraints from C26 L1 2 -- H49 L1 2 - Removing shake constraints from C24 L1 2 -- H46 L1 2 - Removing shake constraints from N27 L1 2 -- H50 L1 2 - Removing shake constraints from C21 L1 2 -- H45 L1 2 - Removing shake constraints from C20 L1 2 -- H42 L1 2 - Removing shake constraints from C20 L1 2 -- H43 L1 2 - Removing shake constraints from C20 L1 2 -- H44 L1 2 - Removing shake constraints from C16 L1 2 -- H40 L1 2 - Removing shake constraints from C16 L1 2 -- H41 L1 2 - Removing shake constraints from N13 L1 2 -- H39 L1 2 - Removing shake constraints from N9 L1 2 -- H38 L1 2 - Removing shake constraints from N9 L1 2 -- H37 L1 2 - Removing shake constraints from C7 L1 2 -- H36 L1 2 - Removing shake constraints from C2 L1 2 -- H34 L1 2 - Removing shake constraints from C2 L1 2 -- H35 L1 2 - Removing shake constraints from C1 L1 2 -- H31 L1 2 - Removing shake constraints from C1 L1 2 -- H32 L1 2 - Removing shake constraints from C1 L1 2 -- H33 L1 2 - Number of shake restraints removed: 46 - - Sum of charges for TI region 1 = 0.00001100 - Forcing neutrality... - - - Sum of charges for TI region 2 = -0.00001000 - Forcing neutrality... - -| Dynamic Memory, Types Used: -| Reals 428736 -| Integers 234688 - -| Nonbonded Pairs Initial Allocation: 999811 - -| GPU memory information (estimate): -| KB of GPU memory in use: 34113 -| KB of CPU memory in use: 8001 - --------------------------------------------------------------------------------- - 4. RESULTS --------------------------------------------------------------------------------- - - --------------------------------------------------- - APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION - using 5000.0 points per unit in tabled values - TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff -| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 -| CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960 - --------------------------------------------------- -|--------------------------------------------------- -| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION -| with 50.0 points per unit in tabled values -| Relative Error Limit not exceeded for r .gt. 2.47 -| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION -| with 50.0 points per unit in tabled values -| Relative Error Limit not exceeded for r .gt. 2.89 -|--------------------------------------------------- - -| TI region 1 - - - NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 276.63 PRESS = 0.0 - Etot = -16379.4069 EKtot = 3282.3574 EPtot = -19661.7643 - BOND = 27.6663 ANGLE = 24.1461 DIHED = 23.2982 - 1-4 NB = 18.6920 1-4 EEL = -700.3529 VDWAALS = 3011.3980 - EELEC = -22066.6118 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60681.4822 - Density = 0.9776 - DV/DL = -67.7077 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 276.63 PRESS = 0.0 - Etot = -16379.4069 EKtot = 3282.3574 EPtot = -19661.7643 - BOND = 27.6663 ANGLE = 24.1461 DIHED = 23.2982 - 1-4 NB = 18.6920 1-4 EEL = -700.3529 VDWAALS = 3011.3980 - EELEC = -22066.6118 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60681.4822 - Density = 0.9776 - DV/DL = -67.7077 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 293.58 PRESS = 0.0 - Etot = -15592.1003 EKtot = 3483.4851 EPtot = -19075.5854 - BOND = 29.8103 ANGLE = 22.6014 DIHED = 19.2986 - 1-4 NB = 15.4038 1-4 EEL = -693.9435 VDWAALS = 2673.7348 - EELEC = -21142.4908 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59972.9400 - Density = 0.9892 - DV/DL = -71.1075 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 293.58 PRESS = 0.0 - Etot = -15592.1003 EKtot = 3483.4851 EPtot = -19075.5854 - BOND = 29.8103 ANGLE = 22.6014 DIHED = 19.2986 - 1-4 NB = 15.4038 1-4 EEL = -693.9435 VDWAALS = 2673.7348 - EELEC = -21142.4908 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59972.9400 - Density = 0.9892 - DV/DL = -71.1075 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 299.22 PRESS = 0.0 - Etot = -15584.1847 EKtot = 3550.3918 EPtot = -19134.5766 - BOND = 18.2906 ANGLE = 26.7511 DIHED = 23.2008 - 1-4 NB = 14.8159 1-4 EEL = -692.7289 VDWAALS = 2707.1876 - EELEC = -21232.0936 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59966.3013 - Density = 0.9893 - DV/DL = -72.7944 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 299.22 PRESS = 0.0 - Etot = -15584.1847 EKtot = 3550.3918 EPtot = -19134.5766 - BOND = 18.2906 ANGLE = 26.7511 DIHED = 23.2008 - 1-4 NB = 14.8159 1-4 EEL = -692.7289 VDWAALS = 2707.1876 - EELEC = -21232.0936 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59966.3013 - Density = 0.9893 - DV/DL = -72.7944 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 293.06 PRESS = 0.0 - Etot = -15666.2252 EKtot = 3477.2998 EPtot = -19143.5250 - BOND = 21.5268 ANGLE = 24.6135 DIHED = 20.2950 - 1-4 NB = 16.9458 1-4 EEL = -687.7484 VDWAALS = 2798.5789 - EELEC = -21337.7366 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59456.8869 - Density = 0.9978 - DV/DL = -72.8474 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 293.06 PRESS = 0.0 - Etot = -15666.2252 EKtot = 3477.2998 EPtot = -19143.5250 - BOND = 21.5268 ANGLE = 24.6135 DIHED = 20.2950 - 1-4 NB = 16.9458 1-4 EEL = -687.7484 VDWAALS = 2798.5789 - EELEC = -21337.7366 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59456.8869 - Density = 0.9978 - DV/DL = -72.8474 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 301.18 PRESS = 0.0 - Etot = -15513.9514 EKtot = 3573.6155 EPtot = -19087.5669 - BOND = 21.4666 ANGLE = 18.7335 DIHED = 20.0623 - 1-4 NB = 16.9843 1-4 EEL = -693.2403 VDWAALS = 2765.9881 - EELEC = -21237.5614 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59973.3862 - Density = 0.9892 - DV/DL = -78.8549 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 301.18 PRESS = 0.0 - Etot = -15513.9514 EKtot = 3573.6155 EPtot = -19087.5669 - BOND = 21.4666 ANGLE = 18.7335 DIHED = 20.0623 - 1-4 NB = 16.9843 1-4 EEL = -693.2403 VDWAALS = 2765.9881 - EELEC = -21237.5614 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59973.3862 - Density = 0.9892 - DV/DL = -78.8549 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 294.05 PRESS = 0.0 - Etot = -15548.6676 EKtot = 3489.0852 EPtot = -19037.7528 - BOND = 24.7649 ANGLE = 28.6174 DIHED = 20.3009 - 1-4 NB = 17.6039 1-4 EEL = -688.0339 VDWAALS = 2708.4225 - EELEC = -21149.4285 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60364.9243 - Density = 0.9827 - DV/DL = -72.2947 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 294.05 PRESS = 0.0 - Etot = -15548.6676 EKtot = 3489.0852 EPtot = -19037.7528 - BOND = 24.7649 ANGLE = 28.6174 DIHED = 20.3009 - 1-4 NB = 17.6039 1-4 EEL = -688.0339 VDWAALS = 2708.4225 - EELEC = -21149.4285 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60364.9243 - Density = 0.9827 - DV/DL = -72.2947 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 294.31 PRESS = 0.0 - Etot = -15532.7648 EKtot = 3492.1201 EPtot = -19024.8849 - BOND = 22.2604 ANGLE = 24.7765 DIHED = 18.6197 - 1-4 NB = 16.0842 1-4 EEL = -695.7627 VDWAALS = 2751.2984 - EELEC = -21162.1615 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60293.8175 - Density = 0.9839 - DV/DL = -66.0139 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 294.31 PRESS = 0.0 - Etot = -15532.7648 EKtot = 3492.1201 EPtot = -19024.8849 - BOND = 22.2604 ANGLE = 24.7765 DIHED = 18.6197 - 1-4 NB = 16.0842 1-4 EEL = -695.7627 VDWAALS = 2751.2984 - EELEC = -21162.1615 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60293.8175 - Density = 0.9839 - DV/DL = -66.0139 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 295.05 PRESS = 0.0 - Etot = -15512.9514 EKtot = 3500.8665 EPtot = -19013.8179 - BOND = 24.8342 ANGLE = 22.0505 DIHED = 21.6777 - 1-4 NB = 15.0226 1-4 EEL = -684.0059 VDWAALS = 2733.9631 - EELEC = -21147.3601 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60557.6440 - Density = 0.9796 - DV/DL = -74.9622 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 295.05 PRESS = 0.0 - Etot = -15512.9514 EKtot = 3500.8665 EPtot = -19013.8179 - BOND = 24.8342 ANGLE = 22.0505 DIHED = 21.6777 - 1-4 NB = 15.0226 1-4 EEL = -684.0059 VDWAALS = 2733.9631 - EELEC = -21147.3601 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60557.6440 - Density = 0.9796 - DV/DL = -74.9622 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 296.63 PRESS = 0.0 - Etot = -15420.0032 EKtot = 3519.6499 EPtot = -18939.6531 - BOND = 23.2118 ANGLE = 18.2602 DIHED = 26.6520 - 1-4 NB = 12.1547 1-4 EEL = -682.3681 VDWAALS = 2726.2455 - EELEC = -21063.8093 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60775.6776 - Density = 0.9761 - DV/DL = -75.8636 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 296.63 PRESS = 0.0 - Etot = -15420.0035 EKtot = 3519.6497 EPtot = -18939.6531 - BOND = 23.2118 ANGLE = 18.2602 DIHED = 26.6520 - 1-4 NB = 12.1547 1-4 EEL = -682.3681 VDWAALS = 2726.2455 - EELEC = -21063.8093 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60775.6776 - Density = 0.9761 - DV/DL = -75.8636 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 292.85 PRESS = 0.0 - Etot = -15615.5749 EKtot = 3474.7769 EPtot = -19090.3517 - BOND = 15.6786 ANGLE = 21.7178 DIHED = 28.0245 - 1-4 NB = 15.3903 1-4 EEL = -681.4317 VDWAALS = 2710.2616 - EELEC = -21199.9927 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60848.3220 - Density = 0.9749 - DV/DL = -75.4532 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 292.85 PRESS = 0.0 - Etot = -15615.5749 EKtot = 3474.7769 EPtot = -19090.3517 - BOND = 15.6786 ANGLE = 21.7178 DIHED = 28.0245 - 1-4 NB = 15.3903 1-4 EEL = -681.4317 VDWAALS = 2710.2616 - EELEC = -21199.9927 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60848.3220 - Density = 0.9749 - DV/DL = -75.4532 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 298.45 PRESS = 0.0 - Etot = -15436.2702 EKtot = 3541.2549 EPtot = -18977.5251 - BOND = 18.5084 ANGLE = 24.3089 DIHED = 21.3158 - 1-4 NB = 16.8895 1-4 EEL = -692.6536 VDWAALS = 2784.1627 - EELEC = -21150.0569 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60955.0099 - Density = 0.9732 - DV/DL = -75.8001 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 298.45 PRESS = 0.0 - Etot = -15436.2702 EKtot = 3541.2549 EPtot = -18977.5251 - BOND = 18.5084 ANGLE = 24.3089 DIHED = 21.3158 - 1-4 NB = 16.8895 1-4 EEL = -692.6536 VDWAALS = 2784.1627 - EELEC = -21150.0569 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60955.0099 - Density = 0.9732 - DV/DL = -75.8001 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 296.20 PRESS = 0.0 - Etot = -15508.4325 EKtot = 3514.5894 EPtot = -19023.0219 - BOND = 12.9950 ANGLE = 20.7262 DIHED = 28.9986 - 1-4 NB = 15.1063 1-4 EEL = -688.0757 VDWAALS = 2771.9105 - EELEC = -21184.6828 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60149.9021 - Density = 0.9863 - DV/DL = -73.2302 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 296.20 PRESS = 0.0 - Etot = -15508.4325 EKtot = 3514.5894 EPtot = -19023.0219 - BOND = 12.9950 ANGLE = 20.7262 DIHED = 28.9986 - 1-4 NB = 15.1063 1-4 EEL = -688.0757 VDWAALS = 2771.9105 - EELEC = -21184.6828 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60149.9021 - Density = 0.9863 - DV/DL = -73.2302 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 296.86 PRESS = 0.0 - Etot = -15538.9021 EKtot = 3522.3811 EPtot = -19061.2832 - BOND = 24.8377 ANGLE = 25.3760 DIHED = 23.3877 - 1-4 NB = 17.7367 1-4 EEL = -696.0182 VDWAALS = 2825.0446 - EELEC = -21281.6477 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59771.6858 - Density = 0.9925 - DV/DL = -76.8507 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 296.86 PRESS = 0.0 - Etot = -15538.9021 EKtot = 3522.3811 EPtot = -19061.2832 - BOND = 24.8377 ANGLE = 25.3760 DIHED = 23.3877 - 1-4 NB = 17.7367 1-4 EEL = -696.0182 VDWAALS = 2825.0446 - EELEC = -21281.6477 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59771.6858 - Density = 0.9925 - DV/DL = -76.8507 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 291.46 PRESS = 0.0 - Etot = -15670.8947 EKtot = 3458.3296 EPtot = -19129.2243 - BOND = 19.3658 ANGLE = 23.8841 DIHED = 22.3556 - 1-4 NB = 14.2008 1-4 EEL = -686.8219 VDWAALS = 2751.6025 - EELEC = -21273.8111 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59560.0542 - Density = 0.9960 - DV/DL = -69.8255 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 291.46 PRESS = 0.0 - Etot = -15670.8947 EKtot = 3458.3296 EPtot = -19129.2243 - BOND = 19.3658 ANGLE = 23.8841 DIHED = 22.3556 - 1-4 NB = 14.2008 1-4 EEL = -686.8219 VDWAALS = 2751.6025 - EELEC = -21273.8111 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59560.0542 - Density = 0.9960 - DV/DL = -69.8255 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 285.75 PRESS = 0.0 - Etot = -15736.2982 EKtot = 3390.5149 EPtot = -19126.8131 - BOND = 25.2534 ANGLE = 23.6446 DIHED = 22.9962 - 1-4 NB = 14.0475 1-4 EEL = -694.6345 VDWAALS = 2714.4127 - EELEC = -21232.5330 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59486.8705 - Density = 0.9973 - DV/DL = -77.9122 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 285.75 PRESS = 0.0 - Etot = -15736.2982 EKtot = 3390.5149 EPtot = -19126.8131 - BOND = 25.2534 ANGLE = 23.6446 DIHED = 22.9962 - 1-4 NB = 14.0475 1-4 EEL = -694.6345 VDWAALS = 2714.4127 - EELEC = -21232.5330 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59486.8705 - Density = 0.9973 - DV/DL = -77.9122 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 302.15 PRESS = 0.0 - Etot = -15523.8019 EKtot = 3585.1768 EPtot = -19108.9787 - BOND = 19.0247 ANGLE = 23.7504 DIHED = 23.0869 - 1-4 NB = 15.7664 1-4 EEL = -688.9743 VDWAALS = 2790.2995 - EELEC = -21291.9322 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60220.9796 - Density = 0.9851 - DV/DL = -77.8649 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 302.15 PRESS = 0.0 - Etot = -15523.8019 EKtot = 3585.1768 EPtot = -19108.9787 - BOND = 19.0247 ANGLE = 23.7504 DIHED = 23.0869 - 1-4 NB = 15.7664 1-4 EEL = -688.9743 VDWAALS = 2790.2995 - EELEC = -21291.9322 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60220.9796 - Density = 0.9851 - DV/DL = -77.8649 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 297.91 PRESS = 0.0 - Etot = -15561.3598 EKtot = 3534.8582 EPtot = -19096.2179 - BOND = 21.2128 ANGLE = 28.3112 DIHED = 24.1669 - 1-4 NB = 13.1062 1-4 EEL = -689.3089 VDWAALS = 2860.4081 - EELEC = -21354.1143 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.8631 - Density = 0.9898 - DV/DL = -75.2133 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 297.91 PRESS = 0.0 - Etot = -15561.3598 EKtot = 3534.8582 EPtot = -19096.2179 - BOND = 21.2128 ANGLE = 28.3112 DIHED = 24.1669 - 1-4 NB = 13.1062 1-4 EEL = -689.3089 VDWAALS = 2860.4081 - EELEC = -21354.1143 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.8631 - Density = 0.9898 - DV/DL = -75.2133 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 300.37 PRESS = 0.0 - Etot = -15605.6175 EKtot = 3564.0237 EPtot = -19169.6412 - BOND = 22.6544 ANGLE = 27.1091 DIHED = 24.0256 - 1-4 NB = 15.4755 1-4 EEL = -699.1161 VDWAALS = 2811.2182 - EELEC = -21371.0079 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60032.0623 - Density = 0.9882 - DV/DL = -81.7108 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 300.37 PRESS = 0.0 - Etot = -15605.6175 EKtot = 3564.0237 EPtot = -19169.6412 - BOND = 22.6544 ANGLE = 27.1091 DIHED = 24.0256 - 1-4 NB = 15.4755 1-4 EEL = -699.1161 VDWAALS = 2811.2182 - EELEC = -21371.0079 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60032.0623 - Density = 0.9882 - DV/DL = -81.7108 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 295.37 PRESS = 0.0 - Etot = -15665.8195 EKtot = 3504.7727 EPtot = -19170.5922 - BOND = 21.4364 ANGLE = 17.9217 DIHED = 26.9440 - 1-4 NB = 16.2928 1-4 EEL = -690.5005 VDWAALS = 2955.7144 - EELEC = -21518.4010 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59773.7620 - Density = 0.9925 - DV/DL = -75.7337 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 295.37 PRESS = 0.0 - Etot = -15665.8195 EKtot = 3504.7727 EPtot = -19170.5922 - BOND = 21.4364 ANGLE = 17.9217 DIHED = 26.9440 - 1-4 NB = 16.2928 1-4 EEL = -690.5005 VDWAALS = 2955.7144 - EELEC = -21518.4010 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59773.7620 - Density = 0.9925 - DV/DL = -75.7337 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 300.27 PRESS = 0.0 - Etot = -15558.9753 EKtot = 3562.8103 EPtot = -19121.7856 - BOND = 32.2270 ANGLE = 22.8242 DIHED = 21.0462 - 1-4 NB = 16.0999 1-4 EEL = -691.3539 VDWAALS = 2830.1534 - EELEC = -21352.7824 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59985.8405 - Density = 0.9890 - DV/DL = -77.6209 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 300.27 PRESS = 0.0 - Etot = -15558.9753 EKtot = 3562.8103 EPtot = -19121.7856 - BOND = 32.2270 ANGLE = 22.8242 DIHED = 21.0462 - 1-4 NB = 16.0999 1-4 EEL = -691.3539 VDWAALS = 2830.1534 - EELEC = -21352.7824 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59985.8405 - Density = 0.9890 - DV/DL = -77.6209 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 299.40 PRESS = 0.0 - Etot = -15561.0131 EKtot = 3552.5542 EPtot = -19113.5673 - BOND = 19.4982 ANGLE = 22.3646 DIHED = 22.7358 - 1-4 NB = 13.4016 1-4 EEL = -694.1764 VDWAALS = 2747.2857 - EELEC = -21244.6768 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59566.9769 - Density = 0.9959 - DV/DL = -69.2047 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 299.40 PRESS = 0.0 - Etot = -15561.0134 EKtot = 3552.5540 EPtot = -19113.5673 - BOND = 19.4982 ANGLE = 22.3646 DIHED = 22.7358 - 1-4 NB = 13.4016 1-4 EEL = -694.1764 VDWAALS = 2747.2857 - EELEC = -21244.6768 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59566.9769 - Density = 0.9959 - DV/DL = -69.2047 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 301.56 PRESS = 0.0 - Etot = -15453.1784 EKtot = 3578.1641 EPtot = -19031.3424 - BOND = 12.9648 ANGLE = 28.5674 DIHED = 24.1370 - 1-4 NB = 14.3782 1-4 EEL = -689.4013 VDWAALS = 2766.4138 - EELEC = -21188.4024 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60132.5341 - Density = 0.9865 - DV/DL = -75.8335 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 301.56 PRESS = 0.0 - Etot = -15453.1784 EKtot = 3578.1641 EPtot = -19031.3424 - BOND = 12.9648 ANGLE = 28.5674 DIHED = 24.1370 - 1-4 NB = 14.3782 1-4 EEL = -689.4013 VDWAALS = 2766.4138 - EELEC = -21188.4024 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60132.5341 - Density = 0.9865 - DV/DL = -75.8335 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 298.40 PRESS = 0.0 - Etot = -15614.5926 EKtot = 3540.6919 EPtot = -19155.2845 - BOND = 26.3327 ANGLE = 21.2314 DIHED = 21.1309 - 1-4 NB = 14.4014 1-4 EEL = -696.6410 VDWAALS = 2900.7282 - EELEC = -21442.4681 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59964.5487 - Density = 0.9893 - DV/DL = -70.0424 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 298.40 PRESS = 0.0 - Etot = -15614.5926 EKtot = 3540.6919 EPtot = -19155.2845 - BOND = 26.3327 ANGLE = 21.2314 DIHED = 21.1309 - 1-4 NB = 14.4014 1-4 EEL = -696.6410 VDWAALS = 2900.7282 - EELEC = -21442.4681 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59964.5487 - Density = 0.9893 - DV/DL = -70.0424 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 291.80 PRESS = 0.0 - Etot = -15569.1728 EKtot = 3462.3472 EPtot = -19031.5200 - BOND = 16.9701 ANGLE = 21.0093 DIHED = 23.3009 - 1-4 NB = 17.2060 1-4 EEL = -686.4404 VDWAALS = 2765.0065 - EELEC = -21188.5724 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60470.2391 - Density = 0.9810 - DV/DL = -72.7570 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 291.80 PRESS = 0.0 - Etot = -15569.1728 EKtot = 3462.3472 EPtot = -19031.5200 - BOND = 16.9701 ANGLE = 21.0093 DIHED = 23.3009 - 1-4 NB = 17.2060 1-4 EEL = -686.4404 VDWAALS = 2765.0065 - EELEC = -21188.5724 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60470.2391 - Density = 0.9810 - DV/DL = -72.7570 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 300.14 PRESS = 0.0 - Etot = -15474.4826 EKtot = 3561.3486 EPtot = -19035.8312 - BOND = 22.3270 ANGLE = 27.1497 DIHED = 19.9352 - 1-4 NB = 15.5839 1-4 EEL = -691.8141 VDWAALS = 2745.6419 - EELEC = -21174.6547 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60167.0964 - Density = 0.9860 - DV/DL = -75.1386 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 300.14 PRESS = 0.0 - Etot = -15474.4826 EKtot = 3561.3486 EPtot = -19035.8312 - BOND = 22.3270 ANGLE = 27.1497 DIHED = 19.9352 - 1-4 NB = 15.5839 1-4 EEL = -691.8141 VDWAALS = 2745.6419 - EELEC = -21174.6547 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60167.0964 - Density = 0.9860 - DV/DL = -75.1386 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 294.20 PRESS = 0.0 - Etot = -15487.1452 EKtot = 3490.8928 EPtot = -18978.0380 - BOND = 19.7464 ANGLE = 26.2777 DIHED = 23.3951 - 1-4 NB = 14.7135 1-4 EEL = -690.5986 VDWAALS = 2786.3452 - EELEC = -21157.9174 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60332.5321 - Density = 0.9833 - DV/DL = -76.4434 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 294.20 PRESS = 0.0 - Etot = -15487.1452 EKtot = 3490.8928 EPtot = -18978.0380 - BOND = 19.7464 ANGLE = 26.2777 DIHED = 23.3951 - 1-4 NB = 14.7135 1-4 EEL = -690.5986 VDWAALS = 2786.3452 - EELEC = -21157.9174 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60332.5321 - Density = 0.9833 - DV/DL = -76.4434 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 300.78 PRESS = 0.0 - Etot = -15402.5854 EKtot = 3568.9424 EPtot = -18971.5278 - BOND = 17.2597 ANGLE = 31.8578 DIHED = 21.5138 - 1-4 NB = 16.4603 1-4 EEL = -692.6768 VDWAALS = 2922.6615 - EELEC = -21288.6040 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60397.2334 - Density = 0.9822 - DV/DL = -70.5107 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 300.78 PRESS = 0.0 - Etot = -15402.5854 EKtot = 3568.9424 EPtot = -18971.5278 - BOND = 17.2597 ANGLE = 31.8578 DIHED = 21.5138 - 1-4 NB = 16.4603 1-4 EEL = -692.6768 VDWAALS = 2922.6615 - EELEC = -21288.6040 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60397.2334 - Density = 0.9822 - DV/DL = -70.5107 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 293.00 PRESS = 0.0 - Etot = -15504.0235 EKtot = 3476.6174 EPtot = -18980.6410 - BOND = 24.3095 ANGLE = 16.1838 DIHED = 23.2833 - 1-4 NB = 17.4592 1-4 EEL = -691.8353 VDWAALS = 2747.9058 - EELEC = -21117.9473 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60328.7423 - Density = 0.9833 - DV/DL = -78.7418 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 293.00 PRESS = 0.0 - Etot = -15504.0235 EKtot = 3476.6174 EPtot = -18980.6410 - BOND = 24.3095 ANGLE = 16.1838 DIHED = 23.2833 - 1-4 NB = 17.4592 1-4 EEL = -691.8353 VDWAALS = 2747.9058 - EELEC = -21117.9473 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60328.7423 - Density = 0.9833 - DV/DL = -78.7418 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 296.56 PRESS = 0.0 - Etot = -15504.3932 EKtot = 3518.8643 EPtot = -19023.2575 - BOND = 21.0534 ANGLE = 24.7575 DIHED = 19.0501 - 1-4 NB = 16.7029 1-4 EEL = -693.4377 VDWAALS = 2881.7086 - EELEC = -21293.0923 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59808.5710 - Density = 0.9919 - DV/DL = -66.8930 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 296.56 PRESS = 0.0 - Etot = -15504.3932 EKtot = 3518.8643 EPtot = -19023.2575 - BOND = 21.0534 ANGLE = 24.7575 DIHED = 19.0501 - 1-4 NB = 16.7029 1-4 EEL = -693.4377 VDWAALS = 2881.7086 - EELEC = -21293.0923 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59808.5710 - Density = 0.9919 - DV/DL = -66.8930 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 301.47 PRESS = 0.0 - Etot = -15436.6947 EKtot = 3577.1375 EPtot = -19013.8322 - BOND = 17.7051 ANGLE = 23.3104 DIHED = 26.5745 - 1-4 NB = 13.8447 1-4 EEL = -687.9691 VDWAALS = 2730.5081 - EELEC = -21137.8059 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60256.7850 - Density = 0.9845 - DV/DL = -72.2209 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 301.47 PRESS = 0.0 - Etot = -15436.6947 EKtot = 3577.1375 EPtot = -19013.8322 - BOND = 17.7051 ANGLE = 23.3104 DIHED = 26.5745 - 1-4 NB = 13.8447 1-4 EEL = -687.9691 VDWAALS = 2730.5081 - EELEC = -21137.8059 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60256.7850 - Density = 0.9845 - DV/DL = -72.2209 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 300.04 PRESS = 0.0 - Etot = -15532.3462 EKtot = 3560.0767 EPtot = -19092.4228 - BOND = 24.2671 ANGLE = 16.3568 DIHED = 26.2593 - 1-4 NB = 17.7503 1-4 EEL = -699.1013 VDWAALS = 2732.5788 - EELEC = -21210.5338 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60544.4182 - Density = 0.9798 - DV/DL = -75.6836 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 300.04 PRESS = 0.0 - Etot = -15532.3464 EKtot = 3560.0764 EPtot = -19092.4228 - BOND = 24.2671 ANGLE = 16.3568 DIHED = 26.2593 - 1-4 NB = 17.7503 1-4 EEL = -699.1013 VDWAALS = 2732.5788 - EELEC = -21210.5338 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60544.4182 - Density = 0.9798 - DV/DL = -75.6836 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 298.83 PRESS = 0.0 - Etot = -15554.1112 EKtot = 3545.7241 EPtot = -19099.8353 - BOND = 29.3300 ANGLE = 30.6511 DIHED = 28.7719 - 1-4 NB = 15.5788 1-4 EEL = -689.8277 VDWAALS = 2808.8670 - EELEC = -21323.2064 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60458.0271 - Density = 0.9812 - DV/DL = -68.2702 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 298.83 PRESS = 0.0 - Etot = -15554.1112 EKtot = 3545.7241 EPtot = -19099.8353 - BOND = 29.3300 ANGLE = 30.6511 DIHED = 28.7719 - 1-4 NB = 15.5788 1-4 EEL = -689.8277 VDWAALS = 2808.8670 - EELEC = -21323.2064 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60458.0271 - Density = 0.9812 - DV/DL = -68.2702 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 292.32 PRESS = 0.0 - Etot = -15566.8777 EKtot = 3468.5078 EPtot = -19035.3855 - BOND = 16.6091 ANGLE = 25.3434 DIHED = 27.0389 - 1-4 NB = 15.0346 1-4 EEL = -689.6609 VDWAALS = 2697.8433 - EELEC = -21127.5937 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60832.4786 - Density = 0.9752 - DV/DL = -75.1731 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 292.32 PRESS = 0.0 - Etot = -15566.8777 EKtot = 3468.5078 EPtot = -19035.3855 - BOND = 16.6091 ANGLE = 25.3434 DIHED = 27.0389 - 1-4 NB = 15.0346 1-4 EEL = -689.6609 VDWAALS = 2697.8433 - EELEC = -21127.5937 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60832.4786 - Density = 0.9752 - DV/DL = -75.1731 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 297.63 PRESS = 0.0 - Etot = -15466.4191 EKtot = 3531.5938 EPtot = -18998.0129 - BOND = 16.6572 ANGLE = 24.4201 DIHED = 22.8839 - 1-4 NB = 15.5344 1-4 EEL = -687.6405 VDWAALS = 2796.8908 - EELEC = -21186.7588 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60143.9878 - Density = 0.9864 - DV/DL = -74.5201 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 297.63 PRESS = 0.0 - Etot = -15466.4191 EKtot = 3531.5938 EPtot = -18998.0129 - BOND = 16.6572 ANGLE = 24.4201 DIHED = 22.8839 - 1-4 NB = 15.5344 1-4 EEL = -687.6405 VDWAALS = 2796.8908 - EELEC = -21186.7588 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60143.9878 - Density = 0.9864 - DV/DL = -74.5201 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 294.07 PRESS = 0.0 - Etot = -15700.0186 EKtot = 3489.3340 EPtot = -19189.3526 - BOND = 15.8166 ANGLE = 24.1394 DIHED = 19.2171 - 1-4 NB = 16.8622 1-4 EEL = -692.1903 VDWAALS = 2784.0534 - EELEC = -21357.2511 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59781.7764 - Density = 0.9923 - DV/DL = -68.2954 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 294.07 PRESS = 0.0 - Etot = -15700.0186 EKtot = 3489.3340 EPtot = -19189.3526 - BOND = 15.8166 ANGLE = 24.1394 DIHED = 19.2171 - 1-4 NB = 16.8622 1-4 EEL = -692.1903 VDWAALS = 2784.0534 - EELEC = -21357.2511 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59781.7764 - Density = 0.9923 - DV/DL = -68.2954 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 298.50 PRESS = 0.0 - Etot = -15441.3220 EKtot = 3541.9111 EPtot = -18983.2332 - BOND = 26.2197 ANGLE = 32.7008 DIHED = 22.3730 - 1-4 NB = 14.4325 1-4 EEL = -694.6588 VDWAALS = 2823.3062 - EELEC = -21207.6065 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59738.0435 - Density = 0.9931 - DV/DL = -76.1217 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 298.50 PRESS = 0.0 - Etot = -15441.3220 EKtot = 3541.9111 EPtot = -18983.2332 - BOND = 26.2197 ANGLE = 32.7008 DIHED = 22.3730 - 1-4 NB = 14.4325 1-4 EEL = -694.6588 VDWAALS = 2823.3062 - EELEC = -21207.6065 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59738.0435 - Density = 0.9931 - DV/DL = -76.1217 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 296.34 PRESS = 0.0 - Etot = -15580.0041 EKtot = 3516.2017 EPtot = -19096.2058 - BOND = 21.6175 ANGLE = 26.4153 DIHED = 17.7273 - 1-4 NB = 17.1384 1-4 EEL = -695.7905 VDWAALS = 2728.4180 - EELEC = -21211.7317 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60214.1746 - Density = 0.9852 - DV/DL = -68.5247 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 296.34 PRESS = 0.0 - Etot = -15580.0041 EKtot = 3516.2017 EPtot = -19096.2058 - BOND = 21.6175 ANGLE = 26.4153 DIHED = 17.7273 - 1-4 NB = 17.1384 1-4 EEL = -695.7905 VDWAALS = 2728.4180 - EELEC = -21211.7317 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60214.1746 - Density = 0.9852 - DV/DL = -68.5247 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 300.62 PRESS = 0.0 - Etot = -15576.8395 EKtot = 3567.0679 EPtot = -19143.9073 - BOND = 17.5254 ANGLE = 21.8736 DIHED = 24.7489 - 1-4 NB = 13.1254 1-4 EEL = -695.4711 VDWAALS = 2834.4704 - EELEC = -21360.1800 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60152.2799 - Density = 0.9862 - DV/DL = -72.1386 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 300.62 PRESS = 0.0 - Etot = -15576.8395 EKtot = 3567.0679 EPtot = -19143.9073 - BOND = 17.5254 ANGLE = 21.8736 DIHED = 24.7489 - 1-4 NB = 13.1254 1-4 EEL = -695.4711 VDWAALS = 2834.4704 - EELEC = -21360.1800 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60152.2799 - Density = 0.9862 - DV/DL = -72.1386 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 303.50 PRESS = 0.0 - Etot = -15574.0853 EKtot = 3601.1484 EPtot = -19175.2338 - BOND = 22.7117 ANGLE = 24.6843 DIHED = 19.8425 - 1-4 NB = 18.2399 1-4 EEL = -699.2852 VDWAALS = 2856.1402 - EELEC = -21417.5670 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59919.5485 - Density = 0.9901 - DV/DL = -70.6740 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 303.50 PRESS = 0.0 - Etot = -15574.0853 EKtot = 3601.1484 EPtot = -19175.2338 - BOND = 22.7117 ANGLE = 24.6843 DIHED = 19.8425 - 1-4 NB = 18.2399 1-4 EEL = -699.2852 VDWAALS = 2856.1402 - EELEC = -21417.5670 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59919.5485 - Density = 0.9901 - DV/DL = -70.6740 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 297.25 PRESS = 0.0 - Etot = -15634.3043 EKtot = 3527.0234 EPtot = -19161.3277 - BOND = 28.9483 ANGLE = 35.7288 DIHED = 23.2536 - 1-4 NB = 16.3973 1-4 EEL = -696.4775 VDWAALS = 2846.6294 - EELEC = -21415.8077 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59904.3914 - Density = 0.9903 - DV/DL = -67.0315 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 297.25 PRESS = 0.0 - Etot = -15634.3043 EKtot = 3527.0234 EPtot = -19161.3277 - BOND = 28.9483 ANGLE = 35.7288 DIHED = 23.2536 - 1-4 NB = 16.3973 1-4 EEL = -696.4775 VDWAALS = 2846.6294 - EELEC = -21415.8077 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59904.3914 - Density = 0.9903 - DV/DL = -67.0315 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 291.04 PRESS = 0.0 - Etot = -15564.2273 EKtot = 3453.3696 EPtot = -19017.5969 - BOND = 16.8030 ANGLE = 21.3541 DIHED = 26.3368 - 1-4 NB = 15.9430 1-4 EEL = -697.7547 VDWAALS = 2880.4876 - EELEC = -21280.7668 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60247.8957 - Density = 0.9847 - DV/DL = -68.5977 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 291.04 PRESS = 0.0 - Etot = -15564.2273 EKtot = 3453.3696 EPtot = -19017.5969 - BOND = 16.8030 ANGLE = 21.3541 DIHED = 26.3368 - 1-4 NB = 15.9430 1-4 EEL = -697.7547 VDWAALS = 2880.4876 - EELEC = -21280.7668 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60247.8957 - Density = 0.9847 - DV/DL = -68.5977 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 298.46 PRESS = 0.0 - Etot = -15601.3399 EKtot = 3541.3276 EPtot = -19142.6675 - BOND = 21.3483 ANGLE = 21.4070 DIHED = 24.9582 - 1-4 NB = 13.6782 1-4 EEL = -692.1671 VDWAALS = 2874.5192 - EELEC = -21406.4114 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60213.0992 - Density = 0.9852 - DV/DL = -72.6789 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 298.46 PRESS = 0.0 - Etot = -15601.3399 EKtot = 3541.3276 EPtot = -19142.6675 - BOND = 21.3483 ANGLE = 21.4070 DIHED = 24.9582 - 1-4 NB = 13.6782 1-4 EEL = -692.1671 VDWAALS = 2874.5192 - EELEC = -21406.4114 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60213.0992 - Density = 0.9852 - DV/DL = -72.6789 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 298.91 PRESS = 0.0 - Etot = -15497.5178 EKtot = 3546.7136 EPtot = -19044.2314 - BOND = 20.0684 ANGLE = 29.4912 DIHED = 23.3329 - 1-4 NB = 14.4306 1-4 EEL = -693.8212 VDWAALS = 2823.2767 - EELEC = -21261.0100 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59809.8852 - Density = 0.9919 - DV/DL = -74.0549 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 298.91 PRESS = 0.0 - Etot = -15497.5178 EKtot = 3546.7136 EPtot = -19044.2314 - BOND = 20.0684 ANGLE = 29.4912 DIHED = 23.3329 - 1-4 NB = 14.4306 1-4 EEL = -693.8212 VDWAALS = 2823.2767 - EELEC = -21261.0100 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59809.8852 - Density = 0.9919 - DV/DL = -74.0549 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 302.48 PRESS = 0.0 - Etot = -15529.5030 EKtot = 3589.1035 EPtot = -19118.6065 - BOND = 24.4910 ANGLE = 25.8909 DIHED = 19.8607 - 1-4 NB = 17.5865 1-4 EEL = -694.8686 VDWAALS = 2811.7741 - EELEC = -21323.3410 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60026.0119 - Density = 0.9883 - DV/DL = -72.2677 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 302.48 PRESS = 0.0 - Etot = -15529.5030 EKtot = 3589.1035 EPtot = -19118.6065 - BOND = 24.4910 ANGLE = 25.8909 DIHED = 19.8607 - 1-4 NB = 17.5865 1-4 EEL = -694.8686 VDWAALS = 2811.7741 - EELEC = -21323.3410 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60026.0119 - Density = 0.9883 - DV/DL = -72.2677 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 293.99 PRESS = 0.0 - Etot = -15553.7374 EKtot = 3488.3096 EPtot = -19042.0469 - BOND = 17.4234 ANGLE = 22.5486 DIHED = 24.0267 - 1-4 NB = 18.5147 1-4 EEL = -690.3589 VDWAALS = 2720.1677 - EELEC = -21154.3691 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60511.4026 - Density = 0.9804 - DV/DL = -75.1303 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 293.99 PRESS = 0.0 - Etot = -15553.7374 EKtot = 3488.3096 EPtot = -19042.0469 - BOND = 17.4234 ANGLE = 22.5486 DIHED = 24.0267 - 1-4 NB = 18.5147 1-4 EEL = -690.3589 VDWAALS = 2720.1677 - EELEC = -21154.3691 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60511.4026 - Density = 0.9804 - DV/DL = -75.1303 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 299.08 PRESS = 0.0 - Etot = -15456.0415 EKtot = 3548.7637 EPtot = -19004.8052 - BOND = 15.1797 ANGLE = 22.5631 DIHED = 20.9624 - 1-4 NB = 16.7707 1-4 EEL = -700.4022 VDWAALS = 2846.6735 - EELEC = -21226.5524 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59712.1706 - Density = 0.9935 - DV/DL = -74.1697 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 299.08 PRESS = 0.0 - Etot = -15456.0415 EKtot = 3548.7637 EPtot = -19004.8052 - BOND = 15.1797 ANGLE = 22.5631 DIHED = 20.9624 - 1-4 NB = 16.7707 1-4 EEL = -700.4022 VDWAALS = 2846.6735 - EELEC = -21226.5524 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59712.1706 - Density = 0.9935 - DV/DL = -74.1697 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 299.09 PRESS = 0.0 - Etot = -15526.1401 EKtot = 3548.9092 EPtot = -19075.0493 - BOND = 17.7134 ANGLE = 27.0819 DIHED = 29.5508 - 1-4 NB = 17.9138 1-4 EEL = -696.1685 VDWAALS = 2845.1542 - EELEC = -21316.2948 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59895.5677 - Density = 0.9904 - DV/DL = -68.1144 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 299.09 PRESS = 0.0 - Etot = -15526.1401 EKtot = 3548.9092 EPtot = -19075.0493 - BOND = 17.7134 ANGLE = 27.0819 DIHED = 29.5508 - 1-4 NB = 17.9138 1-4 EEL = -696.1685 VDWAALS = 2845.1542 - EELEC = -21316.2948 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59895.5677 - Density = 0.9904 - DV/DL = -68.1144 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 298.16 PRESS = 0.0 - Etot = -15530.4242 EKtot = 3537.8774 EPtot = -19068.3017 - BOND = 22.7100 ANGLE = 27.8953 DIHED = 20.2065 - 1-4 NB = 14.8530 1-4 EEL = -683.4386 VDWAALS = 2767.5061 - EELEC = -21238.0340 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59966.1010 - Density = 0.9893 - DV/DL = -69.4669 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 298.16 PRESS = 0.0 - Etot = -15530.4242 EKtot = 3537.8774 EPtot = -19068.3017 - BOND = 22.7100 ANGLE = 27.8953 DIHED = 20.2065 - 1-4 NB = 14.8530 1-4 EEL = -683.4386 VDWAALS = 2767.5061 - EELEC = -21238.0340 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59966.1010 - Density = 0.9893 - DV/DL = -69.4669 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 290.05 PRESS = 0.0 - Etot = -15745.6104 EKtot = 3441.5439 EPtot = -19187.1543 - BOND = 17.3656 ANGLE = 23.5565 DIHED = 17.8107 - 1-4 NB = 15.3488 1-4 EEL = -683.9224 VDWAALS = 2774.1361 - EELEC = -21351.4497 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60378.6480 - Density = 0.9825 - DV/DL = -74.8624 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 290.05 PRESS = 0.0 - Etot = -15745.6104 EKtot = 3441.5439 EPtot = -19187.1543 - BOND = 17.3656 ANGLE = 23.5565 DIHED = 17.8107 - 1-4 NB = 15.3488 1-4 EEL = -683.9224 VDWAALS = 2774.1361 - EELEC = -21351.4497 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60378.6480 - Density = 0.9825 - DV/DL = -74.8624 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 294.14 PRESS = 0.0 - Etot = -15606.2103 EKtot = 3490.1338 EPtot = -19096.3441 - BOND = 25.4515 ANGLE = 27.0572 DIHED = 25.3864 - 1-4 NB = 16.0496 1-4 EEL = -698.1845 VDWAALS = 2750.5619 - EELEC = -21242.6662 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60155.5250 - Density = 0.9862 - DV/DL = -73.1945 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 294.14 PRESS = 0.0 - Etot = -15606.2106 EKtot = 3490.1335 EPtot = -19096.3441 - BOND = 25.4515 ANGLE = 27.0572 DIHED = 25.3864 - 1-4 NB = 16.0496 1-4 EEL = -698.1845 VDWAALS = 2750.5619 - EELEC = -21242.6662 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60155.5250 - Density = 0.9862 - DV/DL = -73.1945 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 296.49 PRESS = 0.0 - Etot = -15589.6967 EKtot = 3518.0361 EPtot = -19107.7327 - BOND = 21.4086 ANGLE = 24.6967 DIHED = 23.4051 - 1-4 NB = 15.6592 1-4 EEL = -692.6023 VDWAALS = 2795.8070 - EELEC = -21296.1070 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60153.8853 - Density = 0.9862 - DV/DL = -73.3054 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.15 PRESS = 0.0 - Etot = 393.9922 EKtot = 120.4360 EPtot = 283.4261 - BOND = 4.2096 ANGLE = 4.0687 DIHED = 3.8075 - 1-4 NB = 1.4366 1-4 EEL = 4.7140 VDWAALS = 137.2241 - EELEC = 407.4501 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 336.7168 - Density = 0.0055 - DV/DL = 4.4081 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 296.49 PRESS = 0.0 - Etot = -15589.6967 EKtot = 3518.0361 EPtot = -19107.7327 - BOND = 21.4086 ANGLE = 24.6967 DIHED = 23.4051 - 1-4 NB = 15.6592 1-4 EEL = -692.6023 VDWAALS = 2795.8070 - EELEC = -21296.1070 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60153.8853 - Density = 0.9862 - DV/DL = -73.3054 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.15 PRESS = 0.0 - Etot = 393.9922 EKtot = 120.4360 EPtot = 283.4261 - BOND = 4.2096 ANGLE = 4.0687 DIHED = 3.8075 - 1-4 NB = 1.4366 1-4 EEL = 4.7140 VDWAALS = 137.2241 - EELEC = 407.4501 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 336.7168 - Density = 0.0055 - DV/DL = 4.4081 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.15 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -72.5723 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -72.5723 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 300.91 PRESS = 0.0 - Etot = -15488.0447 EKtot = 3570.4023 EPtot = -19058.4470 - BOND = 25.2139 ANGLE = 28.9781 DIHED = 23.4139 - 1-4 NB = 15.0722 1-4 EEL = -693.2950 VDWAALS = 2821.9199 - EELEC = -21279.7501 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59702.9820 - Density = 0.9936 - DV/DL = -75.3941 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 300.91 PRESS = 0.0 - Etot = -15488.0447 EKtot = 3570.4023 EPtot = -19058.4470 - BOND = 25.2139 ANGLE = 28.9781 DIHED = 23.4139 - 1-4 NB = 15.0722 1-4 EEL = -693.2950 VDWAALS = 2821.9199 - EELEC = -21279.7501 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59702.9820 - Density = 0.9936 - DV/DL = -75.3941 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 302.89 PRESS = 0.0 - Etot = -15444.5036 EKtot = 3593.9497 EPtot = -19038.4533 - BOND = 20.5867 ANGLE = 23.2776 DIHED = 20.5633 - 1-4 NB = 16.7135 1-4 EEL = -691.7215 VDWAALS = 2769.6288 - EELEC = -21197.5017 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59692.9747 - Density = 0.9938 - DV/DL = -81.5203 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 302.89 PRESS = 0.0 - Etot = -15444.5036 EKtot = 3593.9497 EPtot = -19038.4533 - BOND = 20.5867 ANGLE = 23.2776 DIHED = 20.5633 - 1-4 NB = 16.7135 1-4 EEL = -691.7215 VDWAALS = 2769.6288 - EELEC = -21197.5017 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59692.9747 - Density = 0.9938 - DV/DL = -81.5203 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 293.69 PRESS = 0.0 - Etot = -15596.5820 EKtot = 3484.8140 EPtot = -19081.3960 - BOND = 25.5556 ANGLE = 27.3157 DIHED = 18.5678 - 1-4 NB = 14.9510 1-4 EEL = -692.7652 VDWAALS = 2689.2799 - EELEC = -21164.3009 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59670.8478 - Density = 0.9942 - DV/DL = -71.5652 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 293.69 PRESS = 0.0 - Etot = -15596.5820 EKtot = 3484.8140 EPtot = -19081.3960 - BOND = 25.5556 ANGLE = 27.3157 DIHED = 18.5678 - 1-4 NB = 14.9510 1-4 EEL = -692.7652 VDWAALS = 2689.2799 - EELEC = -21164.3009 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59670.8478 - Density = 0.9942 - DV/DL = -71.5652 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 293.16 PRESS = 0.0 - Etot = -15553.9837 EKtot = 3478.5403 EPtot = -19032.5240 - BOND = 21.9934 ANGLE = 20.8013 DIHED = 22.5053 - 1-4 NB = 15.5931 1-4 EEL = -690.0906 VDWAALS = 2844.8879 - EELEC = -21268.2145 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59890.8706 - Density = 0.9905 - DV/DL = -72.1140 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 293.16 PRESS = 0.0 - Etot = -15553.9837 EKtot = 3478.5403 EPtot = -19032.5240 - BOND = 21.9934 ANGLE = 20.8013 DIHED = 22.5053 - 1-4 NB = 15.5931 1-4 EEL = -690.0906 VDWAALS = 2844.8879 - EELEC = -21268.2145 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59890.8706 - Density = 0.9905 - DV/DL = -72.1140 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 296.57 PRESS = 0.0 - Etot = -15655.2986 EKtot = 3518.9607 EPtot = -19174.2593 - BOND = 19.0402 ANGLE = 22.5268 DIHED = 26.2156 - 1-4 NB = 16.6249 1-4 EEL = -696.8849 VDWAALS = 2811.8406 - EELEC = -21373.6224 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60592.4544 - Density = 0.9791 - DV/DL = -80.6000 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 296.57 PRESS = 0.0 - Etot = -15655.2986 EKtot = 3518.9607 EPtot = -19174.2593 - BOND = 19.0402 ANGLE = 22.5268 DIHED = 26.2156 - 1-4 NB = 16.6249 1-4 EEL = -696.8849 VDWAALS = 2811.8406 - EELEC = -21373.6224 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60592.4544 - Density = 0.9791 - DV/DL = -80.6000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 302.08 PRESS = 0.0 - Etot = -15529.3178 EKtot = 3584.3945 EPtot = -19113.7123 - BOND = 19.7051 ANGLE = 22.8281 DIHED = 22.3595 - 1-4 NB = 13.1921 1-4 EEL = -682.2706 VDWAALS = 2953.5040 - EELEC = -21463.0304 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60181.0207 - Density = 0.9857 - DV/DL = -75.9676 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 302.08 PRESS = 0.0 - Etot = -15529.3178 EKtot = 3584.3945 EPtot = -19113.7123 - BOND = 19.7051 ANGLE = 22.8281 DIHED = 22.3595 - 1-4 NB = 13.1921 1-4 EEL = -682.2706 VDWAALS = 2953.5040 - EELEC = -21463.0304 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60181.0207 - Density = 0.9857 - DV/DL = -75.9676 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 299.40 PRESS = 0.0 - Etot = -15596.4085 EKtot = 3552.5347 EPtot = -19148.9432 - BOND = 19.2481 ANGLE = 17.9193 DIHED = 19.0166 - 1-4 NB = 15.5362 1-4 EEL = -692.1642 VDWAALS = 2739.1076 - EELEC = -21267.6067 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59628.7304 - Density = 0.9949 - DV/DL = -72.2258 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 299.40 PRESS = 0.0 - Etot = -15596.4085 EKtot = 3552.5347 EPtot = -19148.9432 - BOND = 19.2481 ANGLE = 17.9193 DIHED = 19.0166 - 1-4 NB = 15.5362 1-4 EEL = -692.1642 VDWAALS = 2739.1076 - EELEC = -21267.6067 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59628.7304 - Density = 0.9949 - DV/DL = -72.2258 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 293.62 PRESS = 0.0 - Etot = -15605.3308 EKtot = 3483.9636 EPtot = -19089.2945 - BOND = 22.7921 ANGLE = 21.8380 DIHED = 24.4738 - 1-4 NB = 17.1671 1-4 EEL = -692.6747 VDWAALS = 2808.3745 - EELEC = -21291.2652 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60050.1041 - Density = 0.9879 - DV/DL = -63.9144 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 293.62 PRESS = 0.0 - Etot = -15605.3308 EKtot = 3483.9636 EPtot = -19089.2945 - BOND = 22.7921 ANGLE = 21.8380 DIHED = 24.4738 - 1-4 NB = 17.1671 1-4 EEL = -692.6747 VDWAALS = 2808.3745 - EELEC = -21291.2652 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60050.1041 - Density = 0.9879 - DV/DL = -63.9144 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 296.48 PRESS = 0.0 - Etot = -15675.4801 EKtot = 3517.9033 EPtot = -19193.3834 - BOND = 27.8520 ANGLE = 21.4541 DIHED = 19.8624 - 1-4 NB = 16.5043 1-4 EEL = -697.1215 VDWAALS = 2853.9283 - EELEC = -21435.8630 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59568.7413 - Density = 0.9959 - DV/DL = -68.4382 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 296.48 PRESS = 0.0 - Etot = -15675.4801 EKtot = 3517.9033 EPtot = -19193.3834 - BOND = 27.8520 ANGLE = 21.4541 DIHED = 19.8624 - 1-4 NB = 16.5043 1-4 EEL = -697.1215 VDWAALS = 2853.9283 - EELEC = -21435.8630 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59568.7413 - Density = 0.9959 - DV/DL = -68.4382 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 297.77 PRESS = 0.0 - Etot = -15567.6627 EKtot = 3533.2192 EPtot = -19100.8819 - BOND = 24.6045 ANGLE = 30.1622 DIHED = 28.0013 - 1-4 NB = 13.9586 1-4 EEL = -697.7776 VDWAALS = 2771.7705 - EELEC = -21271.6014 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.8533 - Density = 0.9905 - DV/DL = -79.6703 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 297.77 PRESS = 0.0 - Etot = -15567.6627 EKtot = 3533.2192 EPtot = -19100.8819 - BOND = 24.6045 ANGLE = 30.1622 DIHED = 28.0013 - 1-4 NB = 13.9586 1-4 EEL = -697.7776 VDWAALS = 2771.7705 - EELEC = -21271.6014 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.8533 - Density = 0.9905 - DV/DL = -79.6703 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 291.09 PRESS = 0.0 - Etot = -15537.8315 EKtot = 3453.9829 EPtot = -18991.8145 - BOND = 16.7315 ANGLE = 26.6830 DIHED = 25.8212 - 1-4 NB = 14.0955 1-4 EEL = -686.1991 VDWAALS = 2724.2557 - EELEC = -21113.2023 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60665.0264 - Density = 0.9779 - DV/DL = -82.1511 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 291.09 PRESS = 0.0 - Etot = -15537.8315 EKtot = 3453.9829 EPtot = -18991.8145 - BOND = 16.7315 ANGLE = 26.6830 DIHED = 25.8212 - 1-4 NB = 14.0955 1-4 EEL = -686.1991 VDWAALS = 2724.2557 - EELEC = -21113.2023 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60665.0264 - Density = 0.9779 - DV/DL = -82.1511 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 298.25 PRESS = 0.0 - Etot = -15453.6873 EKtot = 3538.9045 EPtot = -18992.5918 - BOND = 26.0287 ANGLE = 22.4659 DIHED = 33.7993 - 1-4 NB = 14.5451 1-4 EEL = -691.7349 VDWAALS = 2739.7195 - EELEC = -21137.4154 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60625.6966 - Density = 0.9785 - DV/DL = -75.7388 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 298.25 PRESS = 0.0 - Etot = -15453.6873 EKtot = 3538.9045 EPtot = -18992.5918 - BOND = 26.0287 ANGLE = 22.4659 DIHED = 33.7993 - 1-4 NB = 14.5451 1-4 EEL = -691.7349 VDWAALS = 2739.7195 - EELEC = -21137.4154 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60625.6966 - Density = 0.9785 - DV/DL = -75.7388 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 296.05 PRESS = 0.0 - Etot = -15555.8937 EKtot = 3512.7651 EPtot = -19068.6588 - BOND = 27.6648 ANGLE = 29.6004 DIHED = 23.6936 - 1-4 NB = 16.4200 1-4 EEL = -690.9522 VDWAALS = 2841.3166 - EELEC = -21316.4021 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60769.0389 - Density = 0.9762 - DV/DL = -76.2136 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 296.05 PRESS = 0.0 - Etot = -15555.8937 EKtot = 3512.7651 EPtot = -19068.6588 - BOND = 27.6648 ANGLE = 29.6004 DIHED = 23.6936 - 1-4 NB = 16.4200 1-4 EEL = -690.9522 VDWAALS = 2841.3166 - EELEC = -21316.4021 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60769.0389 - Density = 0.9762 - DV/DL = -76.2136 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 297.49 PRESS = 0.0 - Etot = -15572.0641 EKtot = 3529.9004 EPtot = -19101.9645 - BOND = 14.8717 ANGLE = 22.5846 DIHED = 23.1837 - 1-4 NB = 14.3591 1-4 EEL = -692.2431 VDWAALS = 2836.8944 - EELEC = -21321.6150 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60567.5457 - Density = 0.9795 - DV/DL = -76.6921 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 297.49 PRESS = 0.0 - Etot = -15572.0641 EKtot = 3529.9004 EPtot = -19101.9645 - BOND = 14.8717 ANGLE = 22.5846 DIHED = 23.1837 - 1-4 NB = 14.3591 1-4 EEL = -692.2431 VDWAALS = 2836.8944 - EELEC = -21321.6150 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60567.5457 - Density = 0.9795 - DV/DL = -76.6921 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 301.35 PRESS = 0.0 - Etot = -15535.0735 EKtot = 3575.7319 EPtot = -19110.8054 - BOND = 27.1656 ANGLE = 17.2126 DIHED = 18.7881 - 1-4 NB = 14.6183 1-4 EEL = -682.8015 VDWAALS = 2793.8605 - EELEC = -21299.6489 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60439.3414 - Density = 0.9815 - DV/DL = -74.3018 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 301.35 PRESS = 0.0 - Etot = -15535.0735 EKtot = 3575.7319 EPtot = -19110.8054 - BOND = 27.1656 ANGLE = 17.2126 DIHED = 18.7881 - 1-4 NB = 14.6183 1-4 EEL = -682.8015 VDWAALS = 2793.8605 - EELEC = -21299.6489 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60439.3414 - Density = 0.9815 - DV/DL = -74.3018 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 294.49 PRESS = 0.0 - Etot = -15672.8419 EKtot = 3494.2412 EPtot = -19167.0831 - BOND = 19.1529 ANGLE = 22.8316 DIHED = 22.9384 - 1-4 NB = 17.6212 1-4 EEL = -692.4568 VDWAALS = 2721.3192 - EELEC = -21278.4896 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60664.4233 - Density = 0.9779 - DV/DL = -74.1457 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 294.49 PRESS = 0.0 - Etot = -15672.8419 EKtot = 3494.2412 EPtot = -19167.0831 - BOND = 19.1529 ANGLE = 22.8316 DIHED = 22.9384 - 1-4 NB = 17.6212 1-4 EEL = -692.4568 VDWAALS = 2721.3192 - EELEC = -21278.4896 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60664.4233 - Density = 0.9779 - DV/DL = -74.1457 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 299.51 PRESS = 0.0 - Etot = -15602.0900 EKtot = 3553.8857 EPtot = -19155.9757 - BOND = 23.9888 ANGLE = 26.8656 DIHED = 25.2890 - 1-4 NB = 13.7832 1-4 EEL = -687.4594 VDWAALS = 2778.6281 - EELEC = -21337.0710 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60504.3165 - Density = 0.9805 - DV/DL = -68.2136 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 299.51 PRESS = 0.0 - Etot = -15602.0900 EKtot = 3553.8857 EPtot = -19155.9757 - BOND = 23.9888 ANGLE = 26.8656 DIHED = 25.2890 - 1-4 NB = 13.7832 1-4 EEL = -687.4594 VDWAALS = 2778.6281 - EELEC = -21337.0710 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60504.3165 - Density = 0.9805 - DV/DL = -68.2136 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 298.34 PRESS = 0.0 - Etot = -15568.4054 EKtot = 3539.9634 EPtot = -19108.3688 - BOND = 19.5750 ANGLE = 22.9857 DIHED = 25.7245 - 1-4 NB = 16.5835 1-4 EEL = -690.6925 VDWAALS = 2734.6136 - EELEC = -21237.1586 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60508.8816 - Density = 0.9804 - DV/DL = -74.5264 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 298.34 PRESS = 0.0 - Etot = -15568.4054 EKtot = 3539.9634 EPtot = -19108.3688 - BOND = 19.5750 ANGLE = 22.9857 DIHED = 25.7245 - 1-4 NB = 16.5835 1-4 EEL = -690.6925 VDWAALS = 2734.6136 - EELEC = -21237.1586 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60508.8816 - Density = 0.9804 - DV/DL = -74.5264 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 305.29 PRESS = 0.0 - Etot = -15409.3811 EKtot = 3622.4775 EPtot = -19031.8586 - BOND = 22.1638 ANGLE = 16.5881 DIHED = 18.2963 - 1-4 NB = 17.3615 1-4 EEL = -695.2135 VDWAALS = 2740.5046 - EELEC = -21151.5593 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60504.8222 - Density = 0.9805 - DV/DL = -79.5596 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 305.29 PRESS = 0.0 - Etot = -15409.3811 EKtot = 3622.4775 EPtot = -19031.8586 - BOND = 22.1638 ANGLE = 16.5881 DIHED = 18.2963 - 1-4 NB = 17.3615 1-4 EEL = -695.2135 VDWAALS = 2740.5046 - EELEC = -21151.5593 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60504.8222 - Density = 0.9805 - DV/DL = -79.5596 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 298.35 PRESS = 0.0 - Etot = -15483.9314 EKtot = 3540.0942 EPtot = -19024.0256 - BOND = 22.6098 ANGLE = 22.0039 DIHED = 23.8285 - 1-4 NB = 16.4899 1-4 EEL = -694.6785 VDWAALS = 2785.4056 - EELEC = -21199.6848 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60312.1353 - Density = 0.9836 - DV/DL = -70.0720 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 298.35 PRESS = 0.0 - Etot = -15483.9314 EKtot = 3540.0942 EPtot = -19024.0256 - BOND = 22.6098 ANGLE = 22.0039 DIHED = 23.8285 - 1-4 NB = 16.4899 1-4 EEL = -694.6785 VDWAALS = 2785.4056 - EELEC = -21199.6848 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60312.1353 - Density = 0.9836 - DV/DL = -70.0720 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 299.34 PRESS = 0.0 - Etot = -15479.3286 EKtot = 3551.8428 EPtot = -19031.1714 - BOND = 19.8716 ANGLE = 23.9148 DIHED = 20.1643 - 1-4 NB = 15.8898 1-4 EEL = -685.4972 VDWAALS = 2624.5960 - EELEC = -21050.1105 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59981.1324 - Density = 0.9890 - DV/DL = -73.2435 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 299.34 PRESS = 0.0 - Etot = -15479.3286 EKtot = 3551.8428 EPtot = -19031.1714 - BOND = 19.8716 ANGLE = 23.9148 DIHED = 20.1643 - 1-4 NB = 15.8898 1-4 EEL = -685.4972 VDWAALS = 2624.5960 - EELEC = -21050.1105 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59981.1324 - Density = 0.9890 - DV/DL = -73.2435 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 299.68 PRESS = 0.0 - Etot = -15501.4211 EKtot = 3555.8721 EPtot = -19057.2932 - BOND = 28.6779 ANGLE = 26.0749 DIHED = 22.9727 - 1-4 NB = 16.1191 1-4 EEL = -696.7442 VDWAALS = 2756.8789 - EELEC = -21211.2725 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60166.1954 - Density = 0.9860 - DV/DL = -75.5980 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 299.68 PRESS = 0.0 - Etot = -15501.4211 EKtot = 3555.8721 EPtot = -19057.2932 - BOND = 28.6779 ANGLE = 26.0749 DIHED = 22.9727 - 1-4 NB = 16.1191 1-4 EEL = -696.7442 VDWAALS = 2756.8789 - EELEC = -21211.2725 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60166.1954 - Density = 0.9860 - DV/DL = -75.5980 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 297.81 PRESS = 0.0 - Etot = -15492.4054 EKtot = 3533.6155 EPtot = -19026.0209 - BOND = 23.5531 ANGLE = 22.1387 DIHED = 20.9909 - 1-4 NB = 15.7398 1-4 EEL = -693.4665 VDWAALS = 2771.2736 - EELEC = -21186.2504 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60504.9611 - Density = 0.9805 - DV/DL = -67.3518 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 297.81 PRESS = 0.0 - Etot = -15492.4054 EKtot = 3533.6155 EPtot = -19026.0209 - BOND = 23.5531 ANGLE = 22.1387 DIHED = 20.9909 - 1-4 NB = 15.7398 1-4 EEL = -693.4665 VDWAALS = 2771.2736 - EELEC = -21186.2504 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60504.9611 - Density = 0.9805 - DV/DL = -67.3518 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 288.03 PRESS = 0.0 - Etot = -15679.0246 EKtot = 3417.6458 EPtot = -19096.6704 - BOND = 32.2777 ANGLE = 24.3794 DIHED = 19.9274 - 1-4 NB = 16.2879 1-4 EEL = -696.4825 VDWAALS = 2797.5665 - EELEC = -21290.6267 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59770.3524 - Density = 0.9925 - DV/DL = -72.7398 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 288.03 PRESS = 0.0 - Etot = -15679.0246 EKtot = 3417.6458 EPtot = -19096.6704 - BOND = 32.2777 ANGLE = 24.3794 DIHED = 19.9274 - 1-4 NB = 16.2879 1-4 EEL = -696.4825 VDWAALS = 2797.5665 - EELEC = -21290.6267 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59770.3524 - Density = 0.9925 - DV/DL = -72.7398 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 299.71 PRESS = 0.0 - Etot = -15587.5250 EKtot = 3556.2126 EPtot = -19143.7377 - BOND = 22.6906 ANGLE = 23.7995 DIHED = 19.2617 - 1-4 NB = 14.6229 1-4 EEL = -695.2747 VDWAALS = 2806.5650 - EELEC = -21335.4026 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59521.8534 - Density = 0.9967 - DV/DL = -70.3994 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 299.71 PRESS = 0.0 - Etot = -15587.5250 EKtot = 3556.2126 EPtot = -19143.7377 - BOND = 22.6906 ANGLE = 23.7995 DIHED = 19.2617 - 1-4 NB = 14.6229 1-4 EEL = -695.2747 VDWAALS = 2806.5650 - EELEC = -21335.4026 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59521.8534 - Density = 0.9967 - DV/DL = -70.3994 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 296.48 PRESS = 0.0 - Etot = -15502.0315 EKtot = 3517.9155 EPtot = -19019.9470 - BOND = 19.6328 ANGLE = 23.2163 DIHED = 17.0387 - 1-4 NB = 14.6046 1-4 EEL = -692.0383 VDWAALS = 2672.0130 - EELEC = -21074.4141 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60144.8937 - Density = 0.9863 - DV/DL = -76.4923 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 296.48 PRESS = 0.0 - Etot = -15502.0315 EKtot = 3517.9155 EPtot = -19019.9470 - BOND = 19.6328 ANGLE = 23.2163 DIHED = 17.0387 - 1-4 NB = 14.6046 1-4 EEL = -692.0383 VDWAALS = 2672.0130 - EELEC = -21074.4141 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60144.8937 - Density = 0.9863 - DV/DL = -76.4923 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 293.20 PRESS = 0.0 - Etot = -15495.1218 EKtot = 3478.9368 EPtot = -18974.0586 - BOND = 20.4076 ANGLE = 22.0185 DIHED = 24.3867 - 1-4 NB = 14.9450 1-4 EEL = -695.6306 VDWAALS = 2792.8063 - EELEC = -21152.9921 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59913.0430 - Density = 0.9902 - DV/DL = -70.0643 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 293.20 PRESS = 0.0 - Etot = -15495.1218 EKtot = 3478.9368 EPtot = -18974.0586 - BOND = 20.4076 ANGLE = 22.0185 DIHED = 24.3867 - 1-4 NB = 14.9450 1-4 EEL = -695.6306 VDWAALS = 2792.8063 - EELEC = -21152.9921 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59913.0430 - Density = 0.9902 - DV/DL = -70.0643 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 296.86 PRESS = 0.0 - Etot = -15529.0104 EKtot = 3522.3633 EPtot = -19051.3737 - BOND = 20.5303 ANGLE = 28.4188 DIHED = 22.8591 - 1-4 NB = 15.3569 1-4 EEL = -687.9782 VDWAALS = 2808.3745 - EELEC = -21258.9351 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59929.6637 - Density = 0.9899 - DV/DL = -83.3372 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 296.86 PRESS = 0.0 - Etot = -15529.0104 EKtot = 3522.3633 EPtot = -19051.3737 - BOND = 20.5303 ANGLE = 28.4188 DIHED = 22.8591 - 1-4 NB = 15.3569 1-4 EEL = -687.9782 VDWAALS = 2808.3745 - EELEC = -21258.9351 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59929.6637 - Density = 0.9899 - DV/DL = -83.3372 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 298.37 PRESS = 0.0 - Etot = -15547.5120 EKtot = 3540.3035 EPtot = -19087.8154 - BOND = 23.3177 ANGLE = 21.8421 DIHED = 27.4015 - 1-4 NB = 13.6035 1-4 EEL = -689.0232 VDWAALS = 2737.7155 - EELEC = -21222.6725 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59909.7012 - Density = 0.9902 - DV/DL = -77.7888 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 298.37 PRESS = 0.0 - Etot = -15547.5120 EKtot = 3540.3035 EPtot = -19087.8154 - BOND = 23.3177 ANGLE = 21.8421 DIHED = 27.4015 - 1-4 NB = 13.6035 1-4 EEL = -689.0232 VDWAALS = 2737.7155 - EELEC = -21222.6725 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59909.7012 - Density = 0.9902 - DV/DL = -77.7888 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 303.72 PRESS = 0.0 - Etot = -15455.2424 EKtot = 3603.8391 EPtot = -19059.0815 - BOND = 20.9040 ANGLE = 20.0804 DIHED = 21.7405 - 1-4 NB = 16.3418 1-4 EEL = -695.9232 VDWAALS = 2766.1045 - EELEC = -21208.3295 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59463.0298 - Density = 0.9977 - DV/DL = -80.8754 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 303.72 PRESS = 0.0 - Etot = -15455.2424 EKtot = 3603.8391 EPtot = -19059.0815 - BOND = 20.9040 ANGLE = 20.0804 DIHED = 21.7405 - 1-4 NB = 16.3418 1-4 EEL = -695.9232 VDWAALS = 2766.1045 - EELEC = -21208.3295 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59463.0298 - Density = 0.9977 - DV/DL = -80.8754 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 299.20 PRESS = 0.0 - Etot = -15498.5175 EKtot = 3550.1323 EPtot = -19048.6498 - BOND = 22.0394 ANGLE = 21.0580 DIHED = 31.4826 - 1-4 NB = 14.5441 1-4 EEL = -692.4101 VDWAALS = 2811.8562 - EELEC = -21257.2200 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59577.3520 - Density = 0.9957 - DV/DL = -70.0746 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 299.20 PRESS = 0.0 - Etot = -15498.5175 EKtot = 3550.1323 EPtot = -19048.6498 - BOND = 22.0394 ANGLE = 21.0580 DIHED = 31.4826 - 1-4 NB = 14.5441 1-4 EEL = -692.4101 VDWAALS = 2811.8562 - EELEC = -21257.2200 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59577.3520 - Density = 0.9957 - DV/DL = -70.0746 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 292.49 PRESS = 0.0 - Etot = -15473.9181 EKtot = 3470.5630 EPtot = -18944.4811 - BOND = 24.7177 ANGLE = 25.3944 DIHED = 22.2949 - 1-4 NB = 15.7875 1-4 EEL = -700.1840 VDWAALS = 2640.8834 - EELEC = -20973.3749 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60238.5666 - Density = 0.9848 - DV/DL = -72.1171 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 292.49 PRESS = 0.0 - Etot = -15473.9181 EKtot = 3470.5630 EPtot = -18944.4811 - BOND = 24.7177 ANGLE = 25.3944 DIHED = 22.2949 - 1-4 NB = 15.7875 1-4 EEL = -700.1840 VDWAALS = 2640.8834 - EELEC = -20973.3749 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60238.5666 - Density = 0.9848 - DV/DL = -72.1171 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 295.88 PRESS = 0.0 - Etot = -15689.8763 EKtot = 3510.7651 EPtot = -19200.6414 - BOND = 20.1578 ANGLE = 25.8562 DIHED = 23.2220 - 1-4 NB = 14.0882 1-4 EEL = -693.3000 VDWAALS = 2967.6521 - EELEC = -21558.3178 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60013.1120 - Density = 0.9885 - DV/DL = -81.0819 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 295.88 PRESS = 0.0 - Etot = -15689.8763 EKtot = 3510.7651 EPtot = -19200.6414 - BOND = 20.1578 ANGLE = 25.8562 DIHED = 23.2220 - 1-4 NB = 14.0882 1-4 EEL = -693.3000 VDWAALS = 2967.6521 - EELEC = -21558.3178 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60013.1120 - Density = 0.9885 - DV/DL = -81.0819 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 301.46 PRESS = 0.0 - Etot = -15460.2127 EKtot = 3576.9666 EPtot = -19037.1793 - BOND = 23.9961 ANGLE = 21.7626 DIHED = 24.5648 - 1-4 NB = 16.0224 1-4 EEL = -690.8075 VDWAALS = 2801.2373 - EELEC = -21233.9550 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59895.4284 - Density = 0.9904 - DV/DL = -77.2479 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 301.46 PRESS = 0.0 - Etot = -15460.2127 EKtot = 3576.9666 EPtot = -19037.1793 - BOND = 23.9961 ANGLE = 21.7626 DIHED = 24.5648 - 1-4 NB = 16.0224 1-4 EEL = -690.8075 VDWAALS = 2801.2373 - EELEC = -21233.9550 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59895.4284 - Density = 0.9904 - DV/DL = -77.2479 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 297.26 PRESS = 0.0 - Etot = -15652.2198 EKtot = 3527.1592 EPtot = -19179.3790 - BOND = 20.8151 ANGLE = 20.6075 DIHED = 32.9155 - 1-4 NB = 13.9642 1-4 EEL = -686.9693 VDWAALS = 2901.8631 - EELEC = -21482.5751 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59691.2906 - Density = 0.9938 - DV/DL = -77.0258 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 297.26 PRESS = 0.0 - Etot = -15652.2198 EKtot = 3527.1592 EPtot = -19179.3790 - BOND = 20.8151 ANGLE = 20.6075 DIHED = 32.9155 - 1-4 NB = 13.9642 1-4 EEL = -686.9693 VDWAALS = 2901.8631 - EELEC = -21482.5751 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59691.2906 - Density = 0.9938 - DV/DL = -77.0258 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 295.32 PRESS = 0.0 - Etot = -15648.9648 EKtot = 3504.1580 EPtot = -19153.1228 - BOND = 23.4937 ANGLE = 26.0481 DIHED = 24.8616 - 1-4 NB = 18.7397 1-4 EEL = -699.9424 VDWAALS = 2875.3028 - EELEC = -21421.6263 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59843.0489 - Density = 0.9913 - DV/DL = -72.0769 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 295.32 PRESS = 0.0 - Etot = -15648.9648 EKtot = 3504.1580 EPtot = -19153.1228 - BOND = 23.4937 ANGLE = 26.0481 DIHED = 24.8616 - 1-4 NB = 18.7397 1-4 EEL = -699.9424 VDWAALS = 2875.3028 - EELEC = -21421.6263 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59843.0489 - Density = 0.9913 - DV/DL = -72.0769 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 293.51 PRESS = 0.0 - Etot = -15640.5707 EKtot = 3482.6326 EPtot = -19123.2032 - BOND = 23.1834 ANGLE = 27.8349 DIHED = 18.0390 - 1-4 NB = 17.1113 1-4 EEL = -696.1954 VDWAALS = 2880.3974 - EELEC = -21393.5737 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59779.0072 - Density = 0.9924 - DV/DL = -75.1076 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 293.51 PRESS = 0.0 - Etot = -15640.5707 EKtot = 3482.6326 EPtot = -19123.2032 - BOND = 23.1834 ANGLE = 27.8349 DIHED = 18.0390 - 1-4 NB = 17.1113 1-4 EEL = -696.1954 VDWAALS = 2880.3974 - EELEC = -21393.5737 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59779.0072 - Density = 0.9924 - DV/DL = -75.1076 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 301.15 PRESS = 0.0 - Etot = -15575.8606 EKtot = 3573.2703 EPtot = -19149.1309 - BOND = 19.2877 ANGLE = 25.3635 DIHED = 20.5211 - 1-4 NB = 15.6839 1-4 EEL = -691.4194 VDWAALS = 2757.5857 - EELEC = -21296.1533 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59870.5946 - Density = 0.9909 - DV/DL = -81.6066 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 301.15 PRESS = 0.0 - Etot = -15575.8606 EKtot = 3573.2703 EPtot = -19149.1309 - BOND = 19.2877 ANGLE = 25.3635 DIHED = 20.5211 - 1-4 NB = 15.6839 1-4 EEL = -691.4194 VDWAALS = 2757.5857 - EELEC = -21296.1533 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59870.5946 - Density = 0.9909 - DV/DL = -81.6066 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 294.91 PRESS = 0.0 - Etot = -15651.5885 EKtot = 3499.3181 EPtot = -19150.9067 - BOND = 24.6277 ANGLE = 25.1778 DIHED = 21.9684 - 1-4 NB = 13.9195 1-4 EEL = -684.7440 VDWAALS = 2880.9156 - EELEC = -21432.7717 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59674.4734 - Density = 0.9941 - DV/DL = -71.6112 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 294.91 PRESS = 0.0 - Etot = -15651.5885 EKtot = 3499.3181 EPtot = -19150.9067 - BOND = 24.6277 ANGLE = 25.1778 DIHED = 21.9684 - 1-4 NB = 13.9195 1-4 EEL = -684.7440 VDWAALS = 2880.9156 - EELEC = -21432.7717 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59674.4734 - Density = 0.9941 - DV/DL = -71.6112 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 298.06 PRESS = 0.0 - Etot = -15633.9675 EKtot = 3536.6501 EPtot = -19170.6177 - BOND = 37.6061 ANGLE = 20.7352 DIHED = 31.5284 - 1-4 NB = 15.3774 1-4 EEL = -698.0991 VDWAALS = 2805.8075 - EELEC = -21383.5731 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59660.2455 - Density = 0.9944 - DV/DL = -78.4754 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 298.06 PRESS = 0.0 - Etot = -15633.9675 EKtot = 3536.6501 EPtot = -19170.6177 - BOND = 37.6061 ANGLE = 20.7352 DIHED = 31.5284 - 1-4 NB = 15.3774 1-4 EEL = -698.0991 VDWAALS = 2805.8075 - EELEC = -21383.5731 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59660.2455 - Density = 0.9944 - DV/DL = -78.4754 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 294.29 PRESS = 0.0 - Etot = -15644.9544 EKtot = 3491.8491 EPtot = -19136.8035 - BOND = 17.2224 ANGLE = 16.7024 DIHED = 23.2909 - 1-4 NB = 15.0229 1-4 EEL = -690.8845 VDWAALS = 2772.5520 - EELEC = -21290.7096 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59918.6782 - Density = 0.9901 - DV/DL = -70.6501 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 294.29 PRESS = 0.0 - Etot = -15644.9544 EKtot = 3491.8491 EPtot = -19136.8035 - BOND = 17.2224 ANGLE = 16.7024 DIHED = 23.2909 - 1-4 NB = 15.0229 1-4 EEL = -690.8845 VDWAALS = 2772.5520 - EELEC = -21290.7096 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59918.6782 - Density = 0.9901 - DV/DL = -70.6501 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 295.30 PRESS = 0.0 - Etot = -15491.3706 EKtot = 3503.8672 EPtot = -18995.2378 - BOND = 25.3829 ANGLE = 20.8112 DIHED = 16.8292 - 1-4 NB = 17.2831 1-4 EEL = -692.4887 VDWAALS = 2740.2935 - EELEC = -21123.3491 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60057.3957 - Density = 0.9878 - DV/DL = -76.3934 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 295.30 PRESS = 0.0 - Etot = -15491.3706 EKtot = 3503.8672 EPtot = -18995.2378 - BOND = 25.3829 ANGLE = 20.8112 DIHED = 16.8292 - 1-4 NB = 17.2831 1-4 EEL = -692.4887 VDWAALS = 2740.2935 - EELEC = -21123.3491 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60057.3957 - Density = 0.9878 - DV/DL = -76.3934 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 305.03 PRESS = 0.0 - Etot = -15442.9851 EKtot = 3619.3550 EPtot = -19062.3400 - BOND = 16.9932 ANGLE = 24.1484 DIHED = 23.3597 - 1-4 NB = 16.7565 1-4 EEL = -688.0649 VDWAALS = 2840.1784 - EELEC = -21295.7114 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59983.8585 - Density = 0.9890 - DV/DL = -77.9034 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 305.03 PRESS = 0.0 - Etot = -15442.9851 EKtot = 3619.3550 EPtot = -19062.3400 - BOND = 16.9932 ANGLE = 24.1484 DIHED = 23.3597 - 1-4 NB = 16.7565 1-4 EEL = -688.0649 VDWAALS = 2840.1784 - EELEC = -21295.7114 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59983.8585 - Density = 0.9890 - DV/DL = -77.9034 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 295.29 PRESS = 0.0 - Etot = -15462.0212 EKtot = 3503.7407 EPtot = -18965.7619 - BOND = 24.6468 ANGLE = 16.6301 DIHED = 21.7802 - 1-4 NB = 17.5913 1-4 EEL = -692.8425 VDWAALS = 2641.4329 - EELEC = -20995.0007 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60243.9863 - Density = 0.9847 - DV/DL = -73.1004 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 295.29 PRESS = 0.0 - Etot = -15462.0212 EKtot = 3503.7407 EPtot = -18965.7619 - BOND = 24.6468 ANGLE = 16.6301 DIHED = 21.7802 - 1-4 NB = 17.5913 1-4 EEL = -692.8425 VDWAALS = 2641.4329 - EELEC = -20995.0007 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60243.9863 - Density = 0.9847 - DV/DL = -73.1004 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 301.68 PRESS = 0.0 - Etot = -15419.2115 EKtot = 3579.5771 EPtot = -18998.7887 - BOND = 16.1749 ANGLE = 25.9419 DIHED = 25.5809 - 1-4 NB = 14.4979 1-4 EEL = -691.7073 VDWAALS = 2717.3131 - EELEC = -21106.5901 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60194.9433 - Density = 0.9855 - DV/DL = -66.7787 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 301.68 PRESS = 0.0 - Etot = -15419.2115 EKtot = 3579.5771 EPtot = -18998.7887 - BOND = 16.1749 ANGLE = 25.9419 DIHED = 25.5809 - 1-4 NB = 14.4979 1-4 EEL = -691.7073 VDWAALS = 2717.3131 - EELEC = -21106.5901 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60194.9433 - Density = 0.9855 - DV/DL = -66.7787 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 299.06 PRESS = 0.0 - Etot = -15587.6890 EKtot = 3548.4910 EPtot = -19136.1800 - BOND = 19.0949 ANGLE = 19.4460 DIHED = 18.9310 - 1-4 NB = 14.9180 1-4 EEL = -686.7263 VDWAALS = 2825.9441 - EELEC = -21347.7877 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59899.2415 - Density = 0.9904 - DV/DL = -69.2553 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 299.06 PRESS = 0.0 - Etot = -15587.6890 EKtot = 3548.4910 EPtot = -19136.1800 - BOND = 19.0949 ANGLE = 19.4460 DIHED = 18.9310 - 1-4 NB = 14.9180 1-4 EEL = -686.7263 VDWAALS = 2825.9441 - EELEC = -21347.7877 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59899.2415 - Density = 0.9904 - DV/DL = -69.2553 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 297.31 PRESS = 0.0 - Etot = -15578.8154 EKtot = 3527.7095 EPtot = -19106.5248 - BOND = 21.2805 ANGLE = 20.5804 DIHED = 21.9070 - 1-4 NB = 18.1685 1-4 EEL = -692.1886 VDWAALS = 2839.7128 - EELEC = -21335.9855 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60325.4806 - Density = 0.9834 - DV/DL = -72.5550 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 297.31 PRESS = 0.0 - Etot = -15578.8154 EKtot = 3527.7095 EPtot = -19106.5248 - BOND = 21.2805 ANGLE = 20.5804 DIHED = 21.9070 - 1-4 NB = 18.1685 1-4 EEL = -692.1886 VDWAALS = 2839.7128 - EELEC = -21335.9855 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60325.4806 - Density = 0.9834 - DV/DL = -72.5550 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 306.01 PRESS = 0.0 - Etot = -15503.8556 EKtot = 3630.9683 EPtot = -19134.8239 - BOND = 20.3766 ANGLE = 23.5265 DIHED = 24.1315 - 1-4 NB = 16.0347 1-4 EEL = -696.0439 VDWAALS = 2859.4647 - EELEC = -21382.3138 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59781.0015 - Density = 0.9923 - DV/DL = -62.5833 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 306.01 PRESS = 0.0 - Etot = -15503.8556 EKtot = 3630.9683 EPtot = -19134.8239 - BOND = 20.3766 ANGLE = 23.5265 DIHED = 24.1315 - 1-4 NB = 16.0347 1-4 EEL = -696.0439 VDWAALS = 2859.4647 - EELEC = -21382.3138 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59781.0015 - Density = 0.9923 - DV/DL = -62.5833 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 296.73 PRESS = 0.0 - Etot = -15523.7725 EKtot = 3520.8613 EPtot = -19044.6338 - BOND = 21.3555 ANGLE = 21.2368 DIHED = 29.7660 - 1-4 NB = 17.8615 1-4 EEL = -698.5061 VDWAALS = 2799.3944 - EELEC = -21235.7419 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60010.3519 - Density = 0.9886 - DV/DL = -68.9750 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 296.73 PRESS = 0.0 - Etot = -15523.7725 EKtot = 3520.8613 EPtot = -19044.6338 - BOND = 21.3555 ANGLE = 21.2368 DIHED = 29.7660 - 1-4 NB = 17.8615 1-4 EEL = -698.5061 VDWAALS = 2799.3944 - EELEC = -21235.7419 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60010.3519 - Density = 0.9886 - DV/DL = -68.9750 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 297.16 PRESS = 0.0 - Etot = -15491.4395 EKtot = 3525.9609 EPtot = -19017.4004 - BOND = 16.3039 ANGLE = 22.9579 DIHED = 31.0816 - 1-4 NB = 14.3487 1-4 EEL = -689.4328 VDWAALS = 2761.6060 - EELEC = -21174.2657 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60452.7650 - Density = 0.9813 - DV/DL = -77.4150 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 297.16 PRESS = 0.0 - Etot = -15491.4395 EKtot = 3525.9609 EPtot = -19017.4004 - BOND = 16.3039 ANGLE = 22.9579 DIHED = 31.0816 - 1-4 NB = 14.3487 1-4 EEL = -689.4328 VDWAALS = 2761.6060 - EELEC = -21174.2657 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60452.7650 - Density = 0.9813 - DV/DL = -77.4150 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 297.57 PRESS = 0.0 - Etot = -15541.1637 EKtot = 3530.8743 EPtot = -19072.0380 - BOND = 21.4833 ANGLE = 23.7558 DIHED = 22.9870 - 1-4 NB = 15.6751 1-4 EEL = -691.4935 VDWAALS = 2778.9350 - EELEC = -21243.3806 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60086.3826 - Density = 0.9873 - DV/DL = -74.2139 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.84 PRESS = 0.0 - Etot = 81.3900 EKtot = 45.5771 EPtot = 66.6747 - BOND = 4.1910 ANGLE = 3.7552 DIHED = 3.9333 - 1-4 NB = 1.4678 1-4 EEL = 4.4132 VDWAALS = 70.6188 - EELEC = 111.8181 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 334.0474 - Density = 0.0055 - DV/DL = 4.3699 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 297.57 PRESS = 0.0 - Etot = -15541.1637 EKtot = 3530.8743 EPtot = -19072.0380 - BOND = 21.4833 ANGLE = 23.7558 DIHED = 22.9870 - 1-4 NB = 15.6751 1-4 EEL = -691.4935 VDWAALS = 2778.9350 - EELEC = -21243.3806 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60086.3826 - Density = 0.9873 - DV/DL = -74.2139 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.84 PRESS = 0.0 - Etot = 81.3900 EKtot = 45.5771 EPtot = 66.6747 - BOND = 4.1910 ANGLE = 3.7552 DIHED = 3.9333 - 1-4 NB = 1.4678 1-4 EEL = 4.4132 VDWAALS = 70.6188 - EELEC = 111.8181 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 334.0474 - Density = 0.0055 - DV/DL = 4.3699 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.84 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -73.4697 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -73.4697 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 297.40 PRESS = 0.0 - Etot = -15472.6811 EKtot = 3528.8430 EPtot = -19001.5241 - BOND = 21.5727 ANGLE = 12.1176 DIHED = 25.3350 - 1-4 NB = 18.0739 1-4 EEL = -695.5631 VDWAALS = 2746.4922 - EELEC = -21129.5524 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60652.2217 - Density = 0.9781 - DV/DL = -64.3474 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 297.40 PRESS = 0.0 - Etot = -15472.6811 EKtot = 3528.8430 EPtot = -19001.5241 - BOND = 21.5727 ANGLE = 12.1176 DIHED = 25.3350 - 1-4 NB = 18.0739 1-4 EEL = -695.5631 VDWAALS = 2746.4922 - EELEC = -21129.5524 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60652.2217 - Density = 0.9781 - DV/DL = -64.3474 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 297.87 PRESS = 0.0 - Etot = -15403.7523 EKtot = 3534.4060 EPtot = -18938.1583 - BOND = 15.2514 ANGLE = 24.4155 DIHED = 22.9251 - 1-4 NB = 16.1118 1-4 EEL = -698.6182 VDWAALS = 2702.5642 - EELEC = -21020.8082 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60220.2827 - Density = 0.9851 - DV/DL = -76.8223 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 297.87 PRESS = 0.0 - Etot = -15403.7523 EKtot = 3534.4060 EPtot = -18938.1583 - BOND = 15.2514 ANGLE = 24.4155 DIHED = 22.9251 - 1-4 NB = 16.1118 1-4 EEL = -698.6182 VDWAALS = 2702.5642 - EELEC = -21020.8082 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60220.2827 - Density = 0.9851 - DV/DL = -76.8223 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 293.01 PRESS = 0.0 - Etot = -15502.8164 EKtot = 3476.7112 EPtot = -18979.5276 - BOND = 22.1835 ANGLE = 19.9238 DIHED = 23.5160 - 1-4 NB = 15.8413 1-4 EEL = -689.3963 VDWAALS = 2780.7194 - EELEC = -21152.3154 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60281.5995 - Density = 0.9841 - DV/DL = -76.1071 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 293.01 PRESS = 0.0 - Etot = -15502.8164 EKtot = 3476.7112 EPtot = -18979.5276 - BOND = 22.1835 ANGLE = 19.9238 DIHED = 23.5160 - 1-4 NB = 15.8413 1-4 EEL = -689.3963 VDWAALS = 2780.7194 - EELEC = -21152.3154 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60281.5995 - Density = 0.9841 - DV/DL = -76.1071 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 299.12 PRESS = 0.0 - Etot = -15524.8216 EKtot = 3549.2253 EPtot = -19074.0470 - BOND = 21.0279 ANGLE = 25.8370 DIHED = 23.8367 - 1-4 NB = 15.1936 1-4 EEL = -694.3529 VDWAALS = 2768.7548 - EELEC = -21234.3439 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60235.0679 - Density = 0.9849 - DV/DL = -71.1532 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 299.12 PRESS = 0.0 - Etot = -15524.8216 EKtot = 3549.2253 EPtot = -19074.0470 - BOND = 21.0279 ANGLE = 25.8370 DIHED = 23.8367 - 1-4 NB = 15.1936 1-4 EEL = -694.3529 VDWAALS = 2768.7548 - EELEC = -21234.3439 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60235.0679 - Density = 0.9849 - DV/DL = -71.1532 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 292.79 PRESS = 0.0 - Etot = -15552.1990 EKtot = 3474.0999 EPtot = -19026.2989 - BOND = 20.4854 ANGLE = 23.3827 DIHED = 19.3409 - 1-4 NB = 14.9527 1-4 EEL = -692.4071 VDWAALS = 2876.0496 - EELEC = -21288.1030 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60157.7167 - Density = 0.9861 - DV/DL = -73.6367 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 292.79 PRESS = 0.0 - Etot = -15552.1990 EKtot = 3474.0999 EPtot = -19026.2989 - BOND = 20.4854 ANGLE = 23.3827 DIHED = 19.3409 - 1-4 NB = 14.9527 1-4 EEL = -692.4071 VDWAALS = 2876.0496 - EELEC = -21288.1030 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60157.7167 - Density = 0.9861 - DV/DL = -73.6367 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 289.59 PRESS = 0.0 - Etot = -15709.3192 EKtot = 3436.1431 EPtot = -19145.4622 - BOND = 17.4948 ANGLE = 19.1923 DIHED = 18.2101 - 1-4 NB = 15.1855 1-4 EEL = -687.5890 VDWAALS = 2794.7167 - EELEC = -21322.6726 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60031.8733 - Density = 0.9882 - DV/DL = -65.5103 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 289.59 PRESS = 0.0 - Etot = -15709.3192 EKtot = 3436.1431 EPtot = -19145.4622 - BOND = 17.4948 ANGLE = 19.1923 DIHED = 18.2101 - 1-4 NB = 15.1855 1-4 EEL = -687.5890 VDWAALS = 2794.7167 - EELEC = -21322.6726 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60031.8733 - Density = 0.9882 - DV/DL = -65.5103 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 297.24 PRESS = 0.0 - Etot = -15643.2600 EKtot = 3526.9360 EPtot = -19170.1960 - BOND = 23.6409 ANGLE = 21.5363 DIHED = 16.9619 - 1-4 NB = 16.9272 1-4 EEL = -693.9273 VDWAALS = 2709.8511 - EELEC = -21265.1861 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60031.8733 - Density = 0.9882 - DV/DL = -68.8138 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 297.24 PRESS = 0.0 - Etot = -15643.2600 EKtot = 3526.9360 EPtot = -19170.1960 - BOND = 23.6409 ANGLE = 21.5363 DIHED = 16.9619 - 1-4 NB = 16.9272 1-4 EEL = -693.9273 VDWAALS = 2709.8511 - EELEC = -21265.1861 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60031.8733 - Density = 0.9882 - DV/DL = -68.8138 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 300.69 PRESS = 0.0 - Etot = -15494.0063 EKtot = 3567.7937 EPtot = -19061.8000 - BOND = 19.3412 ANGLE = 22.1890 DIHED = 28.0034 - 1-4 NB = 16.7904 1-4 EEL = -687.1074 VDWAALS = 2698.3186 - EELEC = -21159.3353 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60533.8345 - Density = 0.9800 - DV/DL = -68.4290 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 300.69 PRESS = 0.0 - Etot = -15494.0063 EKtot = 3567.7937 EPtot = -19061.8000 - BOND = 19.3412 ANGLE = 22.1890 DIHED = 28.0034 - 1-4 NB = 16.7904 1-4 EEL = -687.1074 VDWAALS = 2698.3186 - EELEC = -21159.3353 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60533.8345 - Density = 0.9800 - DV/DL = -68.4290 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 301.04 PRESS = 0.0 - Etot = -15457.6571 EKtot = 3572.0012 EPtot = -19029.6583 - BOND = 27.2180 ANGLE = 26.2030 DIHED = 29.0987 - 1-4 NB = 17.2674 1-4 EEL = -692.8840 VDWAALS = 2759.9096 - EELEC = -21196.4711 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60492.4090 - Density = 0.9807 - DV/DL = -73.3664 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 301.04 PRESS = 0.0 - Etot = -15457.6571 EKtot = 3572.0012 EPtot = -19029.6583 - BOND = 27.2180 ANGLE = 26.2030 DIHED = 29.0987 - 1-4 NB = 17.2674 1-4 EEL = -692.8840 VDWAALS = 2759.9096 - EELEC = -21196.4711 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60492.4090 - Density = 0.9807 - DV/DL = -73.3664 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 297.02 PRESS = 0.0 - Etot = -15507.8907 EKtot = 3524.2380 EPtot = -19032.1287 - BOND = 21.7689 ANGLE = 24.7949 DIHED = 26.5614 - 1-4 NB = 16.9552 1-4 EEL = -694.4479 VDWAALS = 2811.2139 - EELEC = -21238.9751 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60250.2163 - Density = 0.9846 - DV/DL = -81.3161 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 297.02 PRESS = 0.0 - Etot = -15507.8907 EKtot = 3524.2380 EPtot = -19032.1287 - BOND = 21.7689 ANGLE = 24.7949 DIHED = 26.5614 - 1-4 NB = 16.9552 1-4 EEL = -694.4479 VDWAALS = 2811.2139 - EELEC = -21238.9751 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60250.2163 - Density = 0.9846 - DV/DL = -81.3161 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 301.56 PRESS = 0.0 - Etot = -15590.3002 EKtot = 3578.1519 EPtot = -19168.4520 - BOND = 23.8587 ANGLE = 21.5341 DIHED = 26.2405 - 1-4 NB = 13.5509 1-4 EEL = -693.0499 VDWAALS = 2824.9003 - EELEC = -21385.4866 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59727.2276 - Density = 0.9932 - DV/DL = -79.7034 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 301.56 PRESS = 0.0 - Etot = -15590.3002 EKtot = 3578.1519 EPtot = -19168.4520 - BOND = 23.8587 ANGLE = 21.5341 DIHED = 26.2405 - 1-4 NB = 13.5509 1-4 EEL = -693.0499 VDWAALS = 2824.9003 - EELEC = -21385.4866 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59727.2276 - Density = 0.9932 - DV/DL = -79.7034 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 294.79 PRESS = 0.0 - Etot = -15592.6009 EKtot = 3497.8188 EPtot = -19090.4197 - BOND = 21.7320 ANGLE = 23.3038 DIHED = 19.8793 - 1-4 NB = 18.2255 1-4 EEL = -695.6493 VDWAALS = 2801.3927 - EELEC = -21279.3037 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59887.0594 - Density = 0.9906 - DV/DL = -59.4188 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 294.79 PRESS = 0.0 - Etot = -15592.6009 EKtot = 3497.8188 EPtot = -19090.4197 - BOND = 21.7320 ANGLE = 23.3038 DIHED = 19.8793 - 1-4 NB = 18.2255 1-4 EEL = -695.6493 VDWAALS = 2801.3927 - EELEC = -21279.3037 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59887.0594 - Density = 0.9906 - DV/DL = -59.4188 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 296.12 PRESS = 0.0 - Etot = -15547.6886 EKtot = 3513.6150 EPtot = -19061.3036 - BOND = 27.9993 ANGLE = 26.5223 DIHED = 26.2706 - 1-4 NB = 13.5832 1-4 EEL = -686.8596 VDWAALS = 2750.4928 - EELEC = -21219.3121 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60205.1453 - Density = 0.9854 - DV/DL = -73.2860 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 296.12 PRESS = 0.0 - Etot = -15547.6886 EKtot = 3513.6150 EPtot = -19061.3036 - BOND = 27.9993 ANGLE = 26.5223 DIHED = 26.2706 - 1-4 NB = 13.5832 1-4 EEL = -686.8596 VDWAALS = 2750.4928 - EELEC = -21219.3121 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60205.1453 - Density = 0.9854 - DV/DL = -73.2860 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 298.52 PRESS = 0.0 - Etot = -15497.6199 EKtot = 3542.1321 EPtot = -19039.7519 - BOND = 23.4791 ANGLE = 18.1598 DIHED = 33.9770 - 1-4 NB = 16.0405 1-4 EEL = -692.1744 VDWAALS = 2806.4624 - EELEC = -21245.6965 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60019.6307 - Density = 0.9884 - DV/DL = -73.9569 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 298.52 PRESS = 0.0 - Etot = -15497.6199 EKtot = 3542.1321 EPtot = -19039.7519 - BOND = 23.4791 ANGLE = 18.1598 DIHED = 33.9770 - 1-4 NB = 16.0405 1-4 EEL = -692.1744 VDWAALS = 2806.4624 - EELEC = -21245.6965 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60019.6307 - Density = 0.9884 - DV/DL = -73.9569 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 299.26 PRESS = 0.0 - Etot = -15573.2875 EKtot = 3550.8193 EPtot = -19124.1068 - BOND = 18.8176 ANGLE = 21.1585 DIHED = 23.6618 - 1-4 NB = 17.4101 1-4 EEL = -693.5692 VDWAALS = 2857.4776 - EELEC = -21369.0633 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59984.1349 - Density = 0.9890 - DV/DL = -72.8757 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 299.26 PRESS = 0.0 - Etot = -15573.2875 EKtot = 3550.8193 EPtot = -19124.1068 - BOND = 18.8176 ANGLE = 21.1585 DIHED = 23.6618 - 1-4 NB = 17.4101 1-4 EEL = -693.5692 VDWAALS = 2857.4776 - EELEC = -21369.0633 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59984.1349 - Density = 0.9890 - DV/DL = -72.8757 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 305.34 PRESS = 0.0 - Etot = -15434.8235 EKtot = 3622.9614 EPtot = -19057.7850 - BOND = 20.4637 ANGLE = 21.7778 DIHED = 26.4859 - 1-4 NB = 15.2717 1-4 EEL = -692.6739 VDWAALS = 2911.7072 - EELEC = -21360.8173 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60348.4700 - Density = 0.9830 - DV/DL = -67.8653 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 305.34 PRESS = 0.0 - Etot = -15434.8235 EKtot = 3622.9614 EPtot = -19057.7850 - BOND = 20.4637 ANGLE = 21.7778 DIHED = 26.4859 - 1-4 NB = 15.2717 1-4 EEL = -692.6739 VDWAALS = 2911.7072 - EELEC = -21360.8173 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60348.4700 - Density = 0.9830 - DV/DL = -67.8653 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 293.76 PRESS = 0.0 - Etot = -15442.4497 EKtot = 3485.6743 EPtot = -18928.1240 - BOND = 23.9943 ANGLE = 27.7444 DIHED = 24.5652 - 1-4 NB = 15.5402 1-4 EEL = -687.2289 VDWAALS = 2748.7426 - EELEC = -21081.4818 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60602.0935 - Density = 0.9789 - DV/DL = -79.3852 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 293.76 PRESS = 0.0 - Etot = -15442.4497 EKtot = 3485.6743 EPtot = -18928.1240 - BOND = 23.9943 ANGLE = 27.7444 DIHED = 24.5652 - 1-4 NB = 15.5402 1-4 EEL = -687.2289 VDWAALS = 2748.7426 - EELEC = -21081.4818 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60602.0935 - Density = 0.9789 - DV/DL = -79.3852 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 302.18 PRESS = 0.0 - Etot = -15454.8094 EKtot = 3585.5176 EPtot = -19040.3270 - BOND = 28.0404 ANGLE = 22.1363 DIHED = 27.4096 - 1-4 NB = 15.0678 1-4 EEL = -695.4344 VDWAALS = 2843.1580 - EELEC = -21280.7046 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60315.8885 - Density = 0.9835 - DV/DL = -75.0847 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 302.18 PRESS = 0.0 - Etot = -15454.8094 EKtot = 3585.5176 EPtot = -19040.3270 - BOND = 28.0404 ANGLE = 22.1363 DIHED = 27.4096 - 1-4 NB = 15.0678 1-4 EEL = -695.4344 VDWAALS = 2843.1580 - EELEC = -21280.7046 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60315.8885 - Density = 0.9835 - DV/DL = -75.0847 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 300.84 PRESS = 0.0 - Etot = -15444.8071 EKtot = 3569.6113 EPtot = -19014.4184 - BOND = 15.4269 ANGLE = 24.8097 DIHED = 24.3295 - 1-4 NB = 15.8296 1-4 EEL = -684.9448 VDWAALS = 2593.2300 - EELEC = -21003.0992 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60349.2343 - Density = 0.9830 - DV/DL = -78.6160 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 300.84 PRESS = 0.0 - Etot = -15444.8071 EKtot = 3569.6113 EPtot = -19014.4184 - BOND = 15.4269 ANGLE = 24.8097 DIHED = 24.3295 - 1-4 NB = 15.8296 1-4 EEL = -684.9448 VDWAALS = 2593.2300 - EELEC = -21003.0992 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60349.2343 - Density = 0.9830 - DV/DL = -78.6160 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 300.60 PRESS = 0.0 - Etot = -15464.4668 EKtot = 3566.7515 EPtot = -19031.2182 - BOND = 19.9489 ANGLE = 24.4893 DIHED = 17.6941 - 1-4 NB = 14.8376 1-4 EEL = -688.4210 VDWAALS = 2757.3986 - EELEC = -21177.1657 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60303.4233 - Density = 0.9837 - DV/DL = -75.2509 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 300.60 PRESS = 0.0 - Etot = -15464.4668 EKtot = 3566.7515 EPtot = -19031.2182 - BOND = 19.9489 ANGLE = 24.4893 DIHED = 17.6941 - 1-4 NB = 14.8376 1-4 EEL = -688.4210 VDWAALS = 2757.3986 - EELEC = -21177.1657 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60303.4233 - Density = 0.9837 - DV/DL = -75.2509 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 302.51 PRESS = 0.0 - Etot = -15421.9065 EKtot = 3589.3938 EPtot = -19011.3003 - BOND = 20.1102 ANGLE = 23.0957 DIHED = 21.6216 - 1-4 NB = 16.1300 1-4 EEL = -691.5529 VDWAALS = 2787.4751 - EELEC = -21188.1799 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59848.1034 - Density = 0.9912 - DV/DL = -77.5137 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 302.51 PRESS = 0.0 - Etot = -15421.9065 EKtot = 3589.3938 EPtot = -19011.3003 - BOND = 20.1102 ANGLE = 23.0957 DIHED = 21.6216 - 1-4 NB = 16.1300 1-4 EEL = -691.5529 VDWAALS = 2787.4751 - EELEC = -21188.1799 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59848.1034 - Density = 0.9912 - DV/DL = -77.5137 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 296.45 PRESS = 0.0 - Etot = -15646.1213 EKtot = 3517.5422 EPtot = -19163.6635 - BOND = 24.4063 ANGLE = 18.5648 DIHED = 20.6327 - 1-4 NB = 17.4262 1-4 EEL = -698.2685 VDWAALS = 2763.7494 - EELEC = -21310.1744 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59814.9333 - Density = 0.9918 - DV/DL = -72.3484 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 296.45 PRESS = 0.0 - Etot = -15646.1213 EKtot = 3517.5422 EPtot = -19163.6635 - BOND = 24.4063 ANGLE = 18.5648 DIHED = 20.6327 - 1-4 NB = 17.4262 1-4 EEL = -698.2685 VDWAALS = 2763.7494 - EELEC = -21310.1744 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59814.9333 - Density = 0.9918 - DV/DL = -72.3484 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 294.62 PRESS = 0.0 - Etot = -15593.5905 EKtot = 3495.8721 EPtot = -19089.4626 - BOND = 25.5179 ANGLE = 32.9230 DIHED = 16.7211 - 1-4 NB = 15.4237 1-4 EEL = -694.7089 VDWAALS = 2788.6814 - EELEC = -21274.0208 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59330.9586 - Density = 0.9999 - DV/DL = -67.8052 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 294.62 PRESS = 0.0 - Etot = -15593.5905 EKtot = 3495.8721 EPtot = -19089.4626 - BOND = 25.5179 ANGLE = 32.9230 DIHED = 16.7211 - 1-4 NB = 15.4237 1-4 EEL = -694.7089 VDWAALS = 2788.6814 - EELEC = -21274.0208 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59330.9586 - Density = 0.9999 - DV/DL = -67.8052 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 302.99 PRESS = 0.0 - Etot = -15453.6304 EKtot = 3595.1519 EPtot = -19048.7822 - BOND = 18.7334 ANGLE = 23.0400 DIHED = 21.9816 - 1-4 NB = 15.9766 1-4 EEL = -690.9331 VDWAALS = 2759.7713 - EELEC = -21197.3520 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59976.9354 - Density = 0.9891 - DV/DL = -71.9484 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 302.99 PRESS = 0.0 - Etot = -15453.6304 EKtot = 3595.1519 EPtot = -19048.7822 - BOND = 18.7334 ANGLE = 23.0400 DIHED = 21.9816 - 1-4 NB = 15.9766 1-4 EEL = -690.9331 VDWAALS = 2759.7713 - EELEC = -21197.3520 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59976.9354 - Density = 0.9891 - DV/DL = -71.9484 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 291.34 PRESS = 0.0 - Etot = -15587.4472 EKtot = 3456.9565 EPtot = -19044.4038 - BOND = 22.6388 ANGLE = 27.0079 DIHED = 26.1999 - 1-4 NB = 18.3188 1-4 EEL = -694.0720 VDWAALS = 2775.7327 - EELEC = -21220.2299 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60089.4480 - Density = 0.9873 - DV/DL = -71.9793 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 291.34 PRESS = 0.0 - Etot = -15587.4472 EKtot = 3456.9565 EPtot = -19044.4038 - BOND = 22.6388 ANGLE = 27.0079 DIHED = 26.1999 - 1-4 NB = 18.3188 1-4 EEL = -694.0720 VDWAALS = 2775.7327 - EELEC = -21220.2299 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60089.4480 - Density = 0.9873 - DV/DL = -71.9793 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 293.19 PRESS = 0.0 - Etot = -15597.4901 EKtot = 3478.8672 EPtot = -19076.3573 - BOND = 20.0463 ANGLE = 19.0777 DIHED = 20.7438 - 1-4 NB = 16.5631 1-4 EEL = -691.5015 VDWAALS = 2719.7451 - EELEC = -21181.0318 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59694.3116 - Density = 0.9938 - DV/DL = -71.6000 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 293.19 PRESS = 0.0 - Etot = -15597.4901 EKtot = 3478.8672 EPtot = -19076.3573 - BOND = 20.0463 ANGLE = 19.0777 DIHED = 20.7438 - 1-4 NB = 16.5631 1-4 EEL = -691.5015 VDWAALS = 2719.7451 - EELEC = -21181.0318 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59694.3116 - Density = 0.9938 - DV/DL = -71.6000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 301.86 PRESS = 0.0 - Etot = -15526.2754 EKtot = 3581.7114 EPtot = -19107.9868 - BOND = 25.6816 ANGLE = 20.0219 DIHED = 25.9099 - 1-4 NB = 13.6899 1-4 EEL = -684.9986 VDWAALS = 2702.8823 - EELEC = -21211.1739 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60154.5088 - Density = 0.9862 - DV/DL = -71.5792 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 301.86 PRESS = 0.0 - Etot = -15526.2754 EKtot = 3581.7114 EPtot = -19107.9868 - BOND = 25.6816 ANGLE = 20.0219 DIHED = 25.9099 - 1-4 NB = 13.6899 1-4 EEL = -684.9986 VDWAALS = 2702.8823 - EELEC = -21211.1739 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60154.5088 - Density = 0.9862 - DV/DL = -71.5792 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 294.04 PRESS = 0.0 - Etot = -15606.7013 EKtot = 3488.9709 EPtot = -19095.6723 - BOND = 18.1754 ANGLE = 18.9220 DIHED = 21.8311 - 1-4 NB = 15.3399 1-4 EEL = -690.9171 VDWAALS = 2813.9900 - EELEC = -21293.0137 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60001.7205 - Density = 0.9887 - DV/DL = -70.0074 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 294.04 PRESS = 0.0 - Etot = -15606.7013 EKtot = 3488.9709 EPtot = -19095.6723 - BOND = 18.1754 ANGLE = 18.9220 DIHED = 21.8311 - 1-4 NB = 15.3399 1-4 EEL = -690.9171 VDWAALS = 2813.9900 - EELEC = -21293.0137 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60001.7205 - Density = 0.9887 - DV/DL = -70.0074 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 299.79 PRESS = 0.0 - Etot = -15543.4318 EKtot = 3557.2075 EPtot = -19100.6393 - BOND = 30.5042 ANGLE = 23.6089 DIHED = 21.5328 - 1-4 NB = 16.8977 1-4 EEL = -700.0287 VDWAALS = 2861.9963 - EELEC = -21355.1504 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.2251 - Density = 0.9874 - DV/DL = -71.0612 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 299.79 PRESS = 0.0 - Etot = -15543.4318 EKtot = 3557.2075 EPtot = -19100.6393 - BOND = 30.5042 ANGLE = 23.6089 DIHED = 21.5328 - 1-4 NB = 16.8977 1-4 EEL = -700.0287 VDWAALS = 2861.9963 - EELEC = -21355.1504 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.2251 - Density = 0.9874 - DV/DL = -71.0612 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 298.54 PRESS = 0.0 - Etot = -15571.8292 EKtot = 3542.2932 EPtot = -19114.1225 - BOND = 16.0967 ANGLE = 18.3913 DIHED = 22.8638 - 1-4 NB = 14.4688 1-4 EEL = -691.2044 VDWAALS = 2659.9090 - EELEC = -21154.6476 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60077.7717 - Density = 0.9874 - DV/DL = -74.2144 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 298.54 PRESS = 0.0 - Etot = -15571.8292 EKtot = 3542.2932 EPtot = -19114.1225 - BOND = 16.0967 ANGLE = 18.3913 DIHED = 22.8638 - 1-4 NB = 14.4688 1-4 EEL = -691.2044 VDWAALS = 2659.9090 - EELEC = -21154.6476 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60077.7717 - Density = 0.9874 - DV/DL = -74.2144 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 295.16 PRESS = 0.0 - Etot = -15557.1440 EKtot = 3502.2590 EPtot = -19059.4030 - BOND = 29.1657 ANGLE = 19.9061 DIHED = 20.0247 - 1-4 NB = 13.2007 1-4 EEL = -682.5425 VDWAALS = 2739.7017 - EELEC = -21198.8594 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60031.3693 - Density = 0.9882 - DV/DL = -76.8023 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 295.16 PRESS = 0.0 - Etot = -15557.1440 EKtot = 3502.2590 EPtot = -19059.4030 - BOND = 29.1657 ANGLE = 19.9061 DIHED = 20.0247 - 1-4 NB = 13.2007 1-4 EEL = -682.5425 VDWAALS = 2739.7017 - EELEC = -21198.8594 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60031.3693 - Density = 0.9882 - DV/DL = -76.8023 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 295.36 PRESS = 0.0 - Etot = -15485.1464 EKtot = 3504.5645 EPtot = -18989.7108 - BOND = 16.7654 ANGLE = 23.3081 DIHED = 22.8412 - 1-4 NB = 15.6176 1-4 EEL = -694.0899 VDWAALS = 2818.0031 - EELEC = -21192.1563 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59762.7663 - Density = 0.9926 - DV/DL = -75.2091 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 295.36 PRESS = 0.0 - Etot = -15485.1464 EKtot = 3504.5645 EPtot = -18989.7108 - BOND = 16.7654 ANGLE = 23.3081 DIHED = 22.8412 - 1-4 NB = 15.6176 1-4 EEL = -694.0899 VDWAALS = 2818.0031 - EELEC = -21192.1563 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59762.7663 - Density = 0.9926 - DV/DL = -75.2091 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 304.47 PRESS = 0.0 - Etot = -15527.2774 EKtot = 3612.6533 EPtot = -19139.9307 - BOND = 14.2303 ANGLE = 26.8696 DIHED = 28.6462 - 1-4 NB = 17.5020 1-4 EEL = -688.5777 VDWAALS = 2717.9951 - EELEC = -21256.5961 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59866.5766 - Density = 0.9909 - DV/DL = -79.3014 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 304.47 PRESS = 0.0 - Etot = -15527.2774 EKtot = 3612.6533 EPtot = -19139.9307 - BOND = 14.2303 ANGLE = 26.8696 DIHED = 28.6462 - 1-4 NB = 17.5020 1-4 EEL = -688.5777 VDWAALS = 2717.9951 - EELEC = -21256.5961 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59866.5766 - Density = 0.9909 - DV/DL = -79.3014 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 298.05 PRESS = 0.0 - Etot = -15506.8062 EKtot = 3536.5364 EPtot = -19043.3426 - BOND = 20.7475 ANGLE = 28.9072 DIHED = 18.4635 - 1-4 NB = 15.8972 1-4 EEL = -690.9909 VDWAALS = 2810.9889 - EELEC = -21247.3560 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59837.0508 - Density = 0.9914 - DV/DL = -79.5566 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 298.05 PRESS = 0.0 - Etot = -15506.8062 EKtot = 3536.5364 EPtot = -19043.3426 - BOND = 20.7475 ANGLE = 28.9072 DIHED = 18.4635 - 1-4 NB = 15.8972 1-4 EEL = -690.9909 VDWAALS = 2810.9889 - EELEC = -21247.3560 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59837.0508 - Density = 0.9914 - DV/DL = -79.5566 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 298.37 PRESS = 0.0 - Etot = -15612.5087 EKtot = 3540.2981 EPtot = -19152.8068 - BOND = 29.4456 ANGLE = 26.5698 DIHED = 26.0129 - 1-4 NB = 17.0382 1-4 EEL = -695.8658 VDWAALS = 2901.0721 - EELEC = -21457.0796 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60448.1396 - Density = 0.9814 - DV/DL = -80.1801 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 298.37 PRESS = 0.0 - Etot = -15612.5087 EKtot = 3540.2981 EPtot = -19152.8068 - BOND = 29.4456 ANGLE = 26.5698 DIHED = 26.0129 - 1-4 NB = 17.0382 1-4 EEL = -695.8658 VDWAALS = 2901.0721 - EELEC = -21457.0796 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60448.1396 - Density = 0.9814 - DV/DL = -80.1801 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 298.17 PRESS = 0.0 - Etot = -15523.5041 EKtot = 3537.9556 EPtot = -19061.4596 - BOND = 15.2586 ANGLE = 28.2616 DIHED = 23.1560 - 1-4 NB = 15.3174 1-4 EEL = -691.2735 VDWAALS = 2908.0081 - EELEC = -21360.1880 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60141.7814 - Density = 0.9864 - DV/DL = -68.5383 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 298.17 PRESS = 0.0 - Etot = -15523.5041 EKtot = 3537.9556 EPtot = -19061.4596 - BOND = 15.2586 ANGLE = 28.2616 DIHED = 23.1560 - 1-4 NB = 15.3174 1-4 EEL = -691.2735 VDWAALS = 2908.0081 - EELEC = -21360.1880 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60141.7814 - Density = 0.9864 - DV/DL = -68.5383 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 298.56 PRESS = 0.0 - Etot = -15465.0021 EKtot = 3542.6108 EPtot = -19007.6129 - BOND = 22.1003 ANGLE = 29.2014 DIHED = 18.6686 - 1-4 NB = 16.0474 1-4 EEL = -689.2461 VDWAALS = 2823.8943 - EELEC = -21228.2788 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59972.1762 - Density = 0.9892 - DV/DL = -68.2320 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 298.56 PRESS = 0.0 - Etot = -15465.0021 EKtot = 3542.6108 EPtot = -19007.6129 - BOND = 22.1003 ANGLE = 29.2014 DIHED = 18.6686 - 1-4 NB = 16.0474 1-4 EEL = -689.2461 VDWAALS = 2823.8943 - EELEC = -21228.2788 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59972.1762 - Density = 0.9892 - DV/DL = -68.2320 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 289.70 PRESS = 0.0 - Etot = -15618.1613 EKtot = 3437.4231 EPtot = -19055.5844 - BOND = 22.5284 ANGLE = 20.1936 DIHED = 18.8588 - 1-4 NB = 14.3297 1-4 EEL = -683.7016 VDWAALS = 2790.7184 - EELEC = -21238.5116 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59826.3362 - Density = 0.9916 - DV/DL = -71.8736 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 289.70 PRESS = 0.0 - Etot = -15618.1613 EKtot = 3437.4231 EPtot = -19055.5844 - BOND = 22.5284 ANGLE = 20.1936 DIHED = 18.8588 - 1-4 NB = 14.3297 1-4 EEL = -683.7016 VDWAALS = 2790.7184 - EELEC = -21238.5116 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59826.3362 - Density = 0.9916 - DV/DL = -71.8736 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 295.73 PRESS = 0.0 - Etot = -15508.7733 EKtot = 3508.9385 EPtot = -19017.7118 - BOND = 15.9004 ANGLE = 23.9185 DIHED = 19.7310 - 1-4 NB = 15.4704 1-4 EEL = -686.2616 VDWAALS = 2878.2145 - EELEC = -21284.6851 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60064.1412 - Density = 0.9877 - DV/DL = -77.5652 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 295.73 PRESS = 0.0 - Etot = -15508.7733 EKtot = 3508.9385 EPtot = -19017.7118 - BOND = 15.9004 ANGLE = 23.9185 DIHED = 19.7310 - 1-4 NB = 15.4704 1-4 EEL = -686.2616 VDWAALS = 2878.2145 - EELEC = -21284.6851 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60064.1412 - Density = 0.9877 - DV/DL = -77.5652 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 296.85 PRESS = 0.0 - Etot = -15476.4240 EKtot = 3522.2271 EPtot = -18998.6511 - BOND = 24.1954 ANGLE = 26.2475 DIHED = 25.2308 - 1-4 NB = 15.9997 1-4 EEL = -683.6970 VDWAALS = 2708.5199 - EELEC = -21115.1473 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60471.6138 - Density = 0.9810 - DV/DL = -81.4646 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 296.85 PRESS = 0.0 - Etot = -15476.4240 EKtot = 3522.2271 EPtot = -18998.6511 - BOND = 24.1954 ANGLE = 26.2475 DIHED = 25.2308 - 1-4 NB = 15.9997 1-4 EEL = -683.6970 VDWAALS = 2708.5199 - EELEC = -21115.1473 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60471.6138 - Density = 0.9810 - DV/DL = -81.4646 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 296.67 PRESS = 0.0 - Etot = -15507.7671 EKtot = 3520.1958 EPtot = -19027.9629 - BOND = 25.6383 ANGLE = 21.2967 DIHED = 20.3507 - 1-4 NB = 16.2269 1-4 EEL = -685.6032 VDWAALS = 2808.5807 - EELEC = -21234.4530 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60404.2550 - Density = 0.9821 - DV/DL = -73.0424 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 296.67 PRESS = 0.0 - Etot = -15507.7671 EKtot = 3520.1958 EPtot = -19027.9629 - BOND = 25.6383 ANGLE = 21.2967 DIHED = 20.3507 - 1-4 NB = 16.2269 1-4 EEL = -685.6032 VDWAALS = 2808.5807 - EELEC = -21234.4530 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60404.2550 - Density = 0.9821 - DV/DL = -73.0424 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 297.68 PRESS = 0.0 - Etot = -15502.0565 EKtot = 3532.1382 EPtot = -19034.1947 - BOND = 24.1875 ANGLE = 29.7007 DIHED = 17.9962 - 1-4 NB = 13.0264 1-4 EEL = -686.2149 VDWAALS = 2758.6342 - EELEC = -21191.5247 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.0743 - Density = 0.9843 - DV/DL = -73.8160 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 297.68 PRESS = 0.0 - Etot = -15502.0565 EKtot = 3532.1382 EPtot = -19034.1947 - BOND = 24.1875 ANGLE = 29.7007 DIHED = 17.9962 - 1-4 NB = 13.0264 1-4 EEL = -686.2149 VDWAALS = 2758.6342 - EELEC = -21191.5247 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.0743 - Density = 0.9843 - DV/DL = -73.8160 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 299.77 PRESS = 0.0 - Etot = -15455.8824 EKtot = 3556.9712 EPtot = -19012.8536 - BOND = 20.3170 ANGLE = 25.5012 DIHED = 20.1147 - 1-4 NB = 21.1455 1-4 EEL = -695.9677 VDWAALS = 2737.9382 - EELEC = -21141.9025 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60234.6086 - Density = 0.9849 - DV/DL = -71.9706 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 299.77 PRESS = 0.0 - Etot = -15455.8824 EKtot = 3556.9712 EPtot = -19012.8536 - BOND = 20.3170 ANGLE = 25.5012 DIHED = 20.1147 - 1-4 NB = 21.1455 1-4 EEL = -695.9677 VDWAALS = 2737.9382 - EELEC = -21141.9025 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60234.6086 - Density = 0.9849 - DV/DL = -71.9706 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 293.99 PRESS = 0.0 - Etot = -15560.8858 EKtot = 3488.3796 EPtot = -19049.2654 - BOND = 21.0470 ANGLE = 23.6505 DIHED = 23.6252 - 1-4 NB = 16.5263 1-4 EEL = -695.3283 VDWAALS = 2734.6614 - EELEC = -21173.4475 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59781.9875 - Density = 0.9923 - DV/DL = -71.3880 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 293.99 PRESS = 0.0 - Etot = -15560.8858 EKtot = 3488.3796 EPtot = -19049.2654 - BOND = 21.0470 ANGLE = 23.6505 DIHED = 23.6252 - 1-4 NB = 16.5263 1-4 EEL = -695.3283 VDWAALS = 2734.6614 - EELEC = -21173.4475 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59781.9875 - Density = 0.9923 - DV/DL = -71.3880 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 300.43 PRESS = 0.0 - Etot = -15456.1305 EKtot = 3564.7495 EPtot = -19020.8801 - BOND = 27.9552 ANGLE = 22.1910 DIHED = 22.6826 - 1-4 NB = 15.2412 1-4 EEL = -695.5352 VDWAALS = 2777.0464 - EELEC = -21190.4612 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59761.3569 - Density = 0.9927 - DV/DL = -72.6443 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 300.43 PRESS = 0.0 - Etot = -15456.1305 EKtot = 3564.7495 EPtot = -19020.8801 - BOND = 27.9552 ANGLE = 22.1910 DIHED = 22.6826 - 1-4 NB = 15.2412 1-4 EEL = -695.5352 VDWAALS = 2777.0464 - EELEC = -21190.4612 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59761.3569 - Density = 0.9927 - DV/DL = -72.6443 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 298.05 PRESS = 0.0 - Etot = -15566.6546 EKtot = 3536.5391 EPtot = -19103.1937 - BOND = 25.8068 ANGLE = 21.1532 DIHED = 28.1129 - 1-4 NB = 18.7110 1-4 EEL = -694.7553 VDWAALS = 2784.9583 - EELEC = -21287.1805 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59733.1176 - Density = 0.9931 - DV/DL = -74.6858 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 298.05 PRESS = 0.0 - Etot = -15566.6546 EKtot = 3536.5391 EPtot = -19103.1937 - BOND = 25.8068 ANGLE = 21.1532 DIHED = 28.1129 - 1-4 NB = 18.7110 1-4 EEL = -694.7553 VDWAALS = 2784.9583 - EELEC = -21287.1805 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59733.1176 - Density = 0.9931 - DV/DL = -74.6858 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 298.85 PRESS = 0.0 - Etot = -15442.0796 EKtot = 3546.0276 EPtot = -18988.1072 - BOND = 20.2118 ANGLE = 24.7072 DIHED = 22.3043 - 1-4 NB = 18.0609 1-4 EEL = -693.3019 VDWAALS = 2656.0854 - EELEC = -21036.1749 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60517.5784 - Density = 0.9803 - DV/DL = -65.0815 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 298.85 PRESS = 0.0 - Etot = -15442.0796 EKtot = 3546.0276 EPtot = -18988.1072 - BOND = 20.2118 ANGLE = 24.7072 DIHED = 22.3043 - 1-4 NB = 18.0609 1-4 EEL = -693.3019 VDWAALS = 2656.0854 - EELEC = -21036.1749 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60517.5784 - Density = 0.9803 - DV/DL = -65.0815 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 294.32 PRESS = 0.0 - Etot = -15548.3965 EKtot = 3492.3181 EPtot = -19040.7146 - BOND = 23.2867 ANGLE = 31.3289 DIHED = 25.9938 - 1-4 NB = 15.7204 1-4 EEL = -689.7546 VDWAALS = 2784.7821 - EELEC = -21232.0719 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.8849 - Density = 0.9897 - DV/DL = -75.3386 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 294.32 PRESS = 0.0 - Etot = -15548.3965 EKtot = 3492.3181 EPtot = -19040.7146 - BOND = 23.2867 ANGLE = 31.3289 DIHED = 25.9938 - 1-4 NB = 15.7204 1-4 EEL = -689.7546 VDWAALS = 2784.7821 - EELEC = -21232.0719 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.8849 - Density = 0.9897 - DV/DL = -75.3386 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 297.42 PRESS = 0.0 - Etot = -15558.3633 EKtot = 3528.9980 EPtot = -19087.3614 - BOND = 21.2637 ANGLE = 28.3798 DIHED = 25.7209 - 1-4 NB = 15.8237 1-4 EEL = -693.4458 VDWAALS = 2678.7884 - EELEC = -21163.8921 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59767.6166 - Density = 0.9926 - DV/DL = -70.1622 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 297.42 PRESS = 0.0 - Etot = -15558.3633 EKtot = 3528.9980 EPtot = -19087.3614 - BOND = 21.2637 ANGLE = 28.3798 DIHED = 25.7209 - 1-4 NB = 15.8237 1-4 EEL = -693.4458 VDWAALS = 2678.7884 - EELEC = -21163.8921 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59767.6166 - Density = 0.9926 - DV/DL = -70.1622 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 302.99 PRESS = 0.0 - Etot = -15318.0126 EKtot = 3595.1519 EPtot = -18913.1644 - BOND = 18.7889 ANGLE = 20.7581 DIHED = 27.1184 - 1-4 NB = 17.1507 1-4 EEL = -697.4502 VDWAALS = 2767.0024 - EELEC = -21066.5328 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60611.1069 - Density = 0.9788 - DV/DL = -73.0606 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 302.99 PRESS = 0.0 - Etot = -15318.0126 EKtot = 3595.1519 EPtot = -18913.1644 - BOND = 18.7889 ANGLE = 20.7581 DIHED = 27.1184 - 1-4 NB = 17.1507 1-4 EEL = -697.4502 VDWAALS = 2767.0024 - EELEC = -21066.5328 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60611.1069 - Density = 0.9788 - DV/DL = -73.0606 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 297.53 PRESS = 0.0 - Etot = -15540.2048 EKtot = 3530.3267 EPtot = -19070.5315 - BOND = 21.2604 ANGLE = 23.6285 DIHED = 22.8987 - 1-4 NB = 15.8541 1-4 EEL = -691.7946 VDWAALS = 2775.4454 - EELEC = -21237.8240 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60086.6278 - Density = 0.9873 - DV/DL = -73.4127 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.85 PRESS = 0.0 - Etot = 75.8283 EKtot = 45.7357 EPtot = 63.2431 - BOND = 4.2366 ANGLE = 3.8550 DIHED = 3.8337 - 1-4 NB = 1.5034 1-4 EEL = 4.4363 VDWAALS = 68.2276 - EELEC = 102.8606 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 313.7847 - Density = 0.0052 - DV/DL = 4.5582 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 297.53 PRESS = 0.0 - Etot = -15540.2048 EKtot = 3530.3267 EPtot = -19070.5315 - BOND = 21.2604 ANGLE = 23.6285 DIHED = 22.8987 - 1-4 NB = 15.8541 1-4 EEL = -691.7946 VDWAALS = 2775.4454 - EELEC = -21237.8240 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60086.6278 - Density = 0.9873 - DV/DL = -73.4127 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.85 PRESS = 0.0 - Etot = 75.8283 EKtot = 45.7357 EPtot = 63.2431 - BOND = 4.2366 ANGLE = 3.8550 DIHED = 3.8337 - 1-4 NB = 1.5034 1-4 EEL = 4.4363 VDWAALS = 68.2276 - EELEC = 102.8606 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 313.7847 - Density = 0.0052 - DV/DL = 4.5582 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.85 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -72.6807 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -72.6807 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 296.19 PRESS = 0.0 - Etot = -15474.2289 EKtot = 3514.4395 EPtot = -18988.6683 - BOND = 23.6546 ANGLE = 27.6199 DIHED = 19.3534 - 1-4 NB = 15.9726 1-4 EEL = -697.6642 VDWAALS = 2860.4640 - EELEC = -21238.0686 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60512.7670 - Density = 0.9803 - DV/DL = -79.0738 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 296.19 PRESS = 0.0 - Etot = -15474.2289 EKtot = 3514.4395 EPtot = -18988.6683 - BOND = 23.6546 ANGLE = 27.6199 DIHED = 19.3534 - 1-4 NB = 15.9726 1-4 EEL = -697.6642 VDWAALS = 2860.4640 - EELEC = -21238.0686 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60512.7670 - Density = 0.9803 - DV/DL = -79.0738 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 294.34 PRESS = 0.0 - Etot = -15473.3486 EKtot = 3492.5093 EPtot = -18965.8579 - BOND = 15.1258 ANGLE = 21.9290 DIHED = 15.4377 - 1-4 NB = 16.2924 1-4 EEL = -690.3623 VDWAALS = 2787.6107 - EELEC = -21131.8912 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60251.6858 - Density = 0.9846 - DV/DL = -69.1125 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 294.34 PRESS = 0.0 - Etot = -15473.3486 EKtot = 3492.5093 EPtot = -18965.8579 - BOND = 15.1258 ANGLE = 21.9290 DIHED = 15.4377 - 1-4 NB = 16.2924 1-4 EEL = -690.3623 VDWAALS = 2787.6107 - EELEC = -21131.8912 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60251.6858 - Density = 0.9846 - DV/DL = -69.1125 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 299.93 PRESS = 0.0 - Etot = -15421.5098 EKtot = 3558.8403 EPtot = -18980.3501 - BOND = 24.8157 ANGLE = 22.0388 DIHED = 23.6381 - 1-4 NB = 15.5867 1-4 EEL = -689.6486 VDWAALS = 2815.0426 - EELEC = -21191.8234 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60899.4283 - Density = 0.9741 - DV/DL = -68.6991 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 299.93 PRESS = 0.0 - Etot = -15421.5098 EKtot = 3558.8403 EPtot = -18980.3501 - BOND = 24.8157 ANGLE = 22.0388 DIHED = 23.6381 - 1-4 NB = 15.5867 1-4 EEL = -689.6486 VDWAALS = 2815.0426 - EELEC = -21191.8234 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60899.4283 - Density = 0.9741 - DV/DL = -68.6991 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 295.53 PRESS = 0.0 - Etot = -15627.8513 EKtot = 3506.6089 EPtot = -19134.4602 - BOND = 21.6565 ANGLE = 25.4078 DIHED = 22.9516 - 1-4 NB = 19.4193 1-4 EEL = -701.2007 VDWAALS = 2775.4693 - EELEC = -21298.1640 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60193.0938 - Density = 0.9856 - DV/DL = -73.0130 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 295.53 PRESS = 0.0 - Etot = -15627.8513 EKtot = 3506.6089 EPtot = -19134.4602 - BOND = 21.6565 ANGLE = 25.4078 DIHED = 22.9516 - 1-4 NB = 19.4193 1-4 EEL = -701.2007 VDWAALS = 2775.4693 - EELEC = -21298.1640 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60193.0938 - Density = 0.9856 - DV/DL = -73.0130 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 292.35 PRESS = 0.0 - Etot = -15595.7672 EKtot = 3468.8965 EPtot = -19064.6636 - BOND = 18.5290 ANGLE = 30.0904 DIHED = 18.0868 - 1-4 NB = 14.3936 1-4 EEL = -685.5071 VDWAALS = 2885.6693 - EELEC = -21345.9256 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59948.5666 - Density = 0.9896 - DV/DL = -76.1124 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 292.35 PRESS = 0.0 - Etot = -15595.7672 EKtot = 3468.8965 EPtot = -19064.6636 - BOND = 18.5290 ANGLE = 30.0904 DIHED = 18.0868 - 1-4 NB = 14.3936 1-4 EEL = -685.5071 VDWAALS = 2885.6693 - EELEC = -21345.9256 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59948.5666 - Density = 0.9896 - DV/DL = -76.1124 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 297.63 PRESS = 0.0 - Etot = -15538.4875 EKtot = 3531.5752 EPtot = -19070.0627 - BOND = 22.0119 ANGLE = 19.9278 DIHED = 19.5571 - 1-4 NB = 17.4730 1-4 EEL = -698.6424 VDWAALS = 2825.8090 - EELEC = -21276.1991 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59812.0220 - Density = 0.9918 - DV/DL = -75.4018 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 297.63 PRESS = 0.0 - Etot = -15538.4875 EKtot = 3531.5752 EPtot = -19070.0627 - BOND = 22.0119 ANGLE = 19.9278 DIHED = 19.5571 - 1-4 NB = 17.4730 1-4 EEL = -698.6424 VDWAALS = 2825.8090 - EELEC = -21276.1991 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59812.0220 - Density = 0.9918 - DV/DL = -75.4018 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 298.39 PRESS = 0.0 - Etot = -15518.8346 EKtot = 3540.5818 EPtot = -19059.4164 - BOND = 22.6324 ANGLE = 21.9694 DIHED = 27.5865 - 1-4 NB = 12.4013 1-4 EEL = -689.5167 VDWAALS = 2781.6137 - EELEC = -21236.1030 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60074.1429 - Density = 0.9875 - DV/DL = -80.5811 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 298.39 PRESS = 0.0 - Etot = -15518.8346 EKtot = 3540.5818 EPtot = -19059.4164 - BOND = 22.6324 ANGLE = 21.9694 DIHED = 27.5865 - 1-4 NB = 12.4013 1-4 EEL = -689.5167 VDWAALS = 2781.6137 - EELEC = -21236.1030 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60074.1429 - Density = 0.9875 - DV/DL = -80.5811 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 301.08 PRESS = 0.0 - Etot = -15437.7766 EKtot = 3572.4875 EPtot = -19010.2642 - BOND = 26.4400 ANGLE = 26.4614 DIHED = 18.7501 - 1-4 NB = 16.1809 1-4 EEL = -689.0662 VDWAALS = 2765.3762 - EELEC = -21174.4065 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.5400 - Density = 0.9892 - DV/DL = -81.3151 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 301.08 PRESS = 0.0 - Etot = -15437.7766 EKtot = 3572.4875 EPtot = -19010.2642 - BOND = 26.4400 ANGLE = 26.4614 DIHED = 18.7501 - 1-4 NB = 16.1809 1-4 EEL = -689.0662 VDWAALS = 2765.3762 - EELEC = -21174.4065 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.5400 - Density = 0.9892 - DV/DL = -81.3151 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 299.37 PRESS = 0.0 - Etot = -15607.7760 EKtot = 3552.2166 EPtot = -19159.9926 - BOND = 16.1301 ANGLE = 16.5328 DIHED = 21.7886 - 1-4 NB = 16.0574 1-4 EEL = -682.9419 VDWAALS = 2876.1827 - EELEC = -21423.7423 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59454.2136 - Density = 0.9978 - DV/DL = -68.1093 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 299.37 PRESS = 0.0 - Etot = -15607.7760 EKtot = 3552.2166 EPtot = -19159.9926 - BOND = 16.1301 ANGLE = 16.5328 DIHED = 21.7886 - 1-4 NB = 16.0574 1-4 EEL = -682.9419 VDWAALS = 2876.1827 - EELEC = -21423.7423 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59454.2136 - Density = 0.9978 - DV/DL = -68.1093 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 300.92 PRESS = 0.0 - Etot = -15503.2764 EKtot = 3570.6169 EPtot = -19073.8933 - BOND = 20.1460 ANGLE = 24.9239 DIHED = 20.7212 - 1-4 NB = 14.3604 1-4 EEL = -688.8042 VDWAALS = 2709.6237 - EELEC = -21174.8642 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60236.5585 - Density = 0.9848 - DV/DL = -82.9299 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 300.92 PRESS = 0.0 - Etot = -15503.2764 EKtot = 3570.6169 EPtot = -19073.8933 - BOND = 20.1460 ANGLE = 24.9239 DIHED = 20.7212 - 1-4 NB = 14.3604 1-4 EEL = -688.8042 VDWAALS = 2709.6237 - EELEC = -21174.8642 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60236.5585 - Density = 0.9848 - DV/DL = -82.9299 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 293.24 PRESS = 0.0 - Etot = -15518.5817 EKtot = 3479.4697 EPtot = -18998.0515 - BOND = 35.1570 ANGLE = 23.2918 DIHED = 23.1390 - 1-4 NB = 18.4391 1-4 EEL = -696.2869 VDWAALS = 2774.6795 - EELEC = -21176.4708 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60257.8015 - Density = 0.9845 - DV/DL = -68.6049 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 293.24 PRESS = 0.0 - Etot = -15518.5817 EKtot = 3479.4697 EPtot = -18998.0515 - BOND = 35.1570 ANGLE = 23.2918 DIHED = 23.1390 - 1-4 NB = 18.4391 1-4 EEL = -696.2869 VDWAALS = 2774.6795 - EELEC = -21176.4708 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60257.8015 - Density = 0.9845 - DV/DL = -68.6049 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 294.23 PRESS = 0.0 - Etot = -15598.9317 EKtot = 3491.1553 EPtot = -19090.0870 - BOND = 23.1143 ANGLE = 16.3152 DIHED = 26.6841 - 1-4 NB = 12.9363 1-4 EEL = -690.5090 VDWAALS = 2797.1485 - EELEC = -21275.7764 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59983.9209 - Density = 0.9890 - DV/DL = -76.8378 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 294.23 PRESS = 0.0 - Etot = -15598.9317 EKtot = 3491.1553 EPtot = -19090.0870 - BOND = 23.1143 ANGLE = 16.3152 DIHED = 26.6841 - 1-4 NB = 12.9363 1-4 EEL = -690.5090 VDWAALS = 2797.1485 - EELEC = -21275.7764 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59983.9209 - Density = 0.9890 - DV/DL = -76.8378 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 299.01 PRESS = 0.0 - Etot = -15554.8602 EKtot = 3547.8701 EPtot = -19102.7303 - BOND = 30.6402 ANGLE = 22.8214 DIHED = 19.3453 - 1-4 NB = 16.2984 1-4 EEL = -700.6702 VDWAALS = 2705.3791 - EELEC = -21196.5445 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.3709 - Density = 0.9905 - DV/DL = -80.3978 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 299.01 PRESS = 0.0 - Etot = -15554.8602 EKtot = 3547.8701 EPtot = -19102.7303 - BOND = 30.6402 ANGLE = 22.8214 DIHED = 19.3453 - 1-4 NB = 16.2984 1-4 EEL = -700.6702 VDWAALS = 2705.3791 - EELEC = -21196.5445 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.3709 - Density = 0.9905 - DV/DL = -80.3978 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 296.13 PRESS = 0.0 - Etot = -15526.0303 EKtot = 3513.7842 EPtot = -19039.8145 - BOND = 24.9537 ANGLE = 27.7157 DIHED = 32.5740 - 1-4 NB = 15.9738 1-4 EEL = -691.8654 VDWAALS = 2786.6984 - EELEC = -21235.8647 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60222.8927 - Density = 0.9851 - DV/DL = -78.5739 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 296.13 PRESS = 0.0 - Etot = -15526.0303 EKtot = 3513.7842 EPtot = -19039.8145 - BOND = 24.9537 ANGLE = 27.7157 DIHED = 32.5740 - 1-4 NB = 15.9738 1-4 EEL = -691.8654 VDWAALS = 2786.6984 - EELEC = -21235.8647 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60222.8927 - Density = 0.9851 - DV/DL = -78.5739 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 292.41 PRESS = 0.0 - Etot = -15658.1643 EKtot = 3469.5730 EPtot = -19127.7373 - BOND = 15.9338 ANGLE = 15.2483 DIHED = 24.1977 - 1-4 NB = 17.0252 1-4 EEL = -693.2912 VDWAALS = 2645.6430 - EELEC = -21152.4942 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60679.6056 - Density = 0.9776 - DV/DL = -68.1759 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 292.41 PRESS = 0.0 - Etot = -15658.1643 EKtot = 3469.5730 EPtot = -19127.7373 - BOND = 15.9338 ANGLE = 15.2483 DIHED = 24.1977 - 1-4 NB = 17.0252 1-4 EEL = -693.2912 VDWAALS = 2645.6430 - EELEC = -21152.4942 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60679.6056 - Density = 0.9776 - DV/DL = -68.1759 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 298.20 PRESS = 0.0 - Etot = -15478.1569 EKtot = 3538.2756 EPtot = -19016.4326 - BOND = 28.8196 ANGLE = 27.7831 DIHED = 24.5702 - 1-4 NB = 15.6592 1-4 EEL = -691.0281 VDWAALS = 2716.0379 - EELEC = -21138.2745 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60893.3108 - Density = 0.9742 - DV/DL = -76.3663 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 298.20 PRESS = 0.0 - Etot = -15478.1569 EKtot = 3538.2756 EPtot = -19016.4326 - BOND = 28.8196 ANGLE = 27.7831 DIHED = 24.5702 - 1-4 NB = 15.6592 1-4 EEL = -691.0281 VDWAALS = 2716.0379 - EELEC = -21138.2745 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60893.3108 - Density = 0.9742 - DV/DL = -76.3663 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 295.69 PRESS = 0.0 - Etot = -15553.5700 EKtot = 3508.4692 EPtot = -19062.0392 - BOND = 18.4665 ANGLE = 21.7518 DIHED = 22.2256 - 1-4 NB = 18.4186 1-4 EEL = -690.7040 VDWAALS = 2818.1227 - EELEC = -21270.3205 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60572.9990 - Density = 0.9794 - DV/DL = -71.3066 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 295.69 PRESS = 0.0 - Etot = -15553.5700 EKtot = 3508.4692 EPtot = -19062.0392 - BOND = 18.4665 ANGLE = 21.7518 DIHED = 22.2256 - 1-4 NB = 18.4186 1-4 EEL = -690.7040 VDWAALS = 2818.1227 - EELEC = -21270.3205 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60572.9990 - Density = 0.9794 - DV/DL = -71.3066 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 293.30 PRESS = 0.0 - Etot = -15491.0401 EKtot = 3480.1973 EPtot = -18971.2374 - BOND = 24.1203 ANGLE = 25.2039 DIHED = 15.7686 - 1-4 NB = 14.8006 1-4 EEL = -680.0680 VDWAALS = 2790.1775 - EELEC = -21161.2403 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60704.2560 - Density = 0.9773 - DV/DL = -74.4436 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 293.30 PRESS = 0.0 - Etot = -15491.0401 EKtot = 3480.1973 EPtot = -18971.2374 - BOND = 24.1203 ANGLE = 25.2039 DIHED = 15.7686 - 1-4 NB = 14.8006 1-4 EEL = -680.0680 VDWAALS = 2790.1775 - EELEC = -21161.2403 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60704.2560 - Density = 0.9773 - DV/DL = -74.4436 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 295.61 PRESS = 0.0 - Etot = -15566.0582 EKtot = 3507.5618 EPtot = -19073.6200 - BOND = 20.0985 ANGLE = 28.2390 DIHED = 17.3257 - 1-4 NB = 17.8146 1-4 EEL = -693.3133 VDWAALS = 2868.8666 - EELEC = -21332.6510 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59871.5767 - Density = 0.9908 - DV/DL = -81.1194 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 295.61 PRESS = 0.0 - Etot = -15566.0582 EKtot = 3507.5618 EPtot = -19073.6200 - BOND = 20.0985 ANGLE = 28.2390 DIHED = 17.3257 - 1-4 NB = 17.8146 1-4 EEL = -693.3133 VDWAALS = 2868.8666 - EELEC = -21332.6510 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59871.5767 - Density = 0.9908 - DV/DL = -81.1194 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 295.63 PRESS = 0.0 - Etot = -15463.0332 EKtot = 3507.7495 EPtot = -18970.7827 - BOND = 23.4835 ANGLE = 23.2031 DIHED = 18.5374 - 1-4 NB = 13.4615 1-4 EEL = -689.9722 VDWAALS = 2821.4210 - EELEC = -21180.9170 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59986.5256 - Density = 0.9889 - DV/DL = -68.3178 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 295.63 PRESS = 0.0 - Etot = -15463.0332 EKtot = 3507.7495 EPtot = -18970.7827 - BOND = 23.4835 ANGLE = 23.2031 DIHED = 18.5374 - 1-4 NB = 13.4615 1-4 EEL = -689.9722 VDWAALS = 2821.4210 - EELEC = -21180.9170 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59986.5256 - Density = 0.9889 - DV/DL = -68.3178 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 297.56 PRESS = 0.0 - Etot = -15548.8645 EKtot = 3530.7446 EPtot = -19079.6092 - BOND = 22.3977 ANGLE = 16.6720 DIHED = 17.7102 - 1-4 NB = 14.1692 1-4 EEL = -686.7786 VDWAALS = 2727.4674 - EELEC = -21191.2470 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60146.1252 - Density = 0.9863 - DV/DL = -68.8162 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 297.56 PRESS = 0.0 - Etot = -15548.8645 EKtot = 3530.7446 EPtot = -19079.6092 - BOND = 22.3977 ANGLE = 16.6720 DIHED = 17.7102 - 1-4 NB = 14.1692 1-4 EEL = -686.7786 VDWAALS = 2727.4674 - EELEC = -21191.2470 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60146.1252 - Density = 0.9863 - DV/DL = -68.8162 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 288.20 PRESS = 0.0 - Etot = -15589.4292 EKtot = 3419.6997 EPtot = -19009.1289 - BOND = 20.7648 ANGLE = 26.0752 DIHED = 28.1022 - 1-4 NB = 15.7214 1-4 EEL = -689.4627 VDWAALS = 2859.5304 - EELEC = -21269.8601 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59847.4993 - Density = 0.9912 - DV/DL = -67.7798 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 288.20 PRESS = 0.0 - Etot = -15589.4292 EKtot = 3419.6997 EPtot = -19009.1289 - BOND = 20.7648 ANGLE = 26.0752 DIHED = 28.1022 - 1-4 NB = 15.7214 1-4 EEL = -689.4627 VDWAALS = 2859.5304 - EELEC = -21269.8601 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59847.4993 - Density = 0.9912 - DV/DL = -67.7798 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 302.03 PRESS = 0.0 - Etot = -15556.6386 EKtot = 3583.6895 EPtot = -19140.3280 - BOND = 25.6425 ANGLE = 20.7303 DIHED = 19.9327 - 1-4 NB = 13.8415 1-4 EEL = -683.6869 VDWAALS = 2852.2396 - EELEC = -21389.0276 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59706.2569 - Density = 0.9936 - DV/DL = -79.6045 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 302.03 PRESS = 0.0 - Etot = -15556.6386 EKtot = 3583.6895 EPtot = -19140.3280 - BOND = 25.6425 ANGLE = 20.7303 DIHED = 19.9327 - 1-4 NB = 13.8415 1-4 EEL = -683.6869 VDWAALS = 2852.2396 - EELEC = -21389.0276 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59706.2569 - Density = 0.9936 - DV/DL = -79.6045 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 299.63 PRESS = 0.0 - Etot = -15530.2516 EKtot = 3555.2520 EPtot = -19085.5035 - BOND = 18.7511 ANGLE = 22.0455 DIHED = 21.8969 - 1-4 NB = 15.7242 1-4 EEL = -696.7145 VDWAALS = 2817.1072 - EELEC = -21284.3139 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59513.6251 - Density = 0.9968 - DV/DL = -74.8372 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 299.63 PRESS = 0.0 - Etot = -15530.2516 EKtot = 3555.2520 EPtot = -19085.5035 - BOND = 18.7511 ANGLE = 22.0455 DIHED = 21.8969 - 1-4 NB = 15.7242 1-4 EEL = -696.7145 VDWAALS = 2817.1072 - EELEC = -21284.3139 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59513.6251 - Density = 0.9968 - DV/DL = -74.8372 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 306.16 PRESS = 0.0 - Etot = -15447.8529 EKtot = 3632.6990 EPtot = -19080.5519 - BOND = 24.9759 ANGLE = 24.1610 DIHED = 20.7307 - 1-4 NB = 15.5017 1-4 EEL = -685.1612 VDWAALS = 2877.7453 - EELEC = -21358.5054 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59210.8641 - Density = 1.0019 - DV/DL = -70.5244 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 306.16 PRESS = 0.0 - Etot = -15447.8529 EKtot = 3632.6990 EPtot = -19080.5519 - BOND = 24.9759 ANGLE = 24.1610 DIHED = 20.7307 - 1-4 NB = 15.5017 1-4 EEL = -685.1612 VDWAALS = 2877.7453 - EELEC = -21358.5054 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59210.8641 - Density = 1.0019 - DV/DL = -70.5244 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 299.76 PRESS = 0.0 - Etot = -15543.2520 EKtot = 3556.8274 EPtot = -19100.0794 - BOND = 20.0188 ANGLE = 31.9595 DIHED = 27.1064 - 1-4 NB = 15.6169 1-4 EEL = -688.9149 VDWAALS = 2834.2776 - EELEC = -21340.1438 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59881.7995 - Density = 0.9907 - DV/DL = -71.3130 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 299.76 PRESS = 0.0 - Etot = -15543.2520 EKtot = 3556.8274 EPtot = -19100.0794 - BOND = 20.0188 ANGLE = 31.9595 DIHED = 27.1064 - 1-4 NB = 15.6169 1-4 EEL = -688.9149 VDWAALS = 2834.2776 - EELEC = -21340.1438 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59881.7995 - Density = 0.9907 - DV/DL = -71.3130 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 292.33 PRESS = 0.0 - Etot = -15693.8843 EKtot = 3468.6311 EPtot = -19162.5154 - BOND = 21.2131 ANGLE = 26.9411 DIHED = 19.4822 - 1-4 NB = 15.0373 1-4 EEL = -692.1651 VDWAALS = 2820.0530 - EELEC = -21373.0769 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59768.6854 - Density = 0.9925 - DV/DL = -75.0189 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 292.33 PRESS = 0.0 - Etot = -15693.8843 EKtot = 3468.6311 EPtot = -19162.5154 - BOND = 21.2131 ANGLE = 26.9411 DIHED = 19.4822 - 1-4 NB = 15.0373 1-4 EEL = -692.1651 VDWAALS = 2820.0530 - EELEC = -21373.0769 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59768.6854 - Density = 0.9925 - DV/DL = -75.0189 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 301.27 PRESS = 0.0 - Etot = -15474.5724 EKtot = 3574.7668 EPtot = -19049.3393 - BOND = 27.5743 ANGLE = 23.9297 DIHED = 24.1075 - 1-4 NB = 16.7299 1-4 EEL = -692.4672 VDWAALS = 2702.2400 - EELEC = -21151.4535 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59968.0682 - Density = 0.9892 - DV/DL = -79.8917 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 301.27 PRESS = 0.0 - Etot = -15474.5724 EKtot = 3574.7668 EPtot = -19049.3393 - BOND = 27.5743 ANGLE = 23.9297 DIHED = 24.1075 - 1-4 NB = 16.7299 1-4 EEL = -692.4672 VDWAALS = 2702.2400 - EELEC = -21151.4535 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59968.0682 - Density = 0.9892 - DV/DL = -79.8917 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 302.14 PRESS = 0.0 - Etot = -15561.9131 EKtot = 3585.0461 EPtot = -19146.9592 - BOND = 18.4493 ANGLE = 30.9465 DIHED = 17.7811 - 1-4 NB = 16.6057 1-4 EEL = -693.9389 VDWAALS = 2866.0334 - EELEC = -21402.8364 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59747.9771 - Density = 0.9929 - DV/DL = -71.7887 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 302.14 PRESS = 0.0 - Etot = -15561.9131 EKtot = 3585.0461 EPtot = -19146.9592 - BOND = 18.4493 ANGLE = 30.9465 DIHED = 17.7811 - 1-4 NB = 16.6057 1-4 EEL = -693.9389 VDWAALS = 2866.0334 - EELEC = -21402.8364 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59747.9771 - Density = 0.9929 - DV/DL = -71.7887 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 300.05 PRESS = 0.0 - Etot = -15509.4052 EKtot = 3560.2163 EPtot = -19069.6215 - BOND = 14.7970 ANGLE = 22.9010 DIHED = 20.9067 - 1-4 NB = 16.2496 1-4 EEL = -688.2131 VDWAALS = 2760.2793 - EELEC = -21216.5420 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59414.9082 - Density = 0.9985 - DV/DL = -74.4212 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 300.05 PRESS = 0.0 - Etot = -15509.4052 EKtot = 3560.2163 EPtot = -19069.6215 - BOND = 14.7970 ANGLE = 22.9010 DIHED = 20.9067 - 1-4 NB = 16.2496 1-4 EEL = -688.2131 VDWAALS = 2760.2793 - EELEC = -21216.5420 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59414.9082 - Density = 0.9985 - DV/DL = -74.4212 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 296.28 PRESS = 0.0 - Etot = -15581.5611 EKtot = 3515.5427 EPtot = -19097.1038 - BOND = 15.7492 ANGLE = 30.5535 DIHED = 25.0918 - 1-4 NB = 15.5946 1-4 EEL = -688.1821 VDWAALS = 2820.3656 - EELEC = -21316.2764 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59309.0953 - Density = 1.0002 - DV/DL = -67.8343 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 296.28 PRESS = 0.0 - Etot = -15581.5611 EKtot = 3515.5427 EPtot = -19097.1038 - BOND = 15.7492 ANGLE = 30.5535 DIHED = 25.0918 - 1-4 NB = 15.5946 1-4 EEL = -688.1821 VDWAALS = 2820.3656 - EELEC = -21316.2764 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59309.0953 - Density = 1.0002 - DV/DL = -67.8343 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 294.08 PRESS = 0.0 - Etot = -15505.1310 EKtot = 3489.3574 EPtot = -18994.4884 - BOND = 17.4367 ANGLE = 27.5685 DIHED = 22.6162 - 1-4 NB = 14.0869 1-4 EEL = -681.7192 VDWAALS = 2755.0254 - EELEC = -21149.5030 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59630.8425 - Density = 0.9948 - DV/DL = -69.6704 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 294.08 PRESS = 0.0 - Etot = -15505.1310 EKtot = 3489.3574 EPtot = -18994.4884 - BOND = 17.4367 ANGLE = 27.5685 DIHED = 22.6162 - 1-4 NB = 14.0869 1-4 EEL = -681.7192 VDWAALS = 2755.0254 - EELEC = -21149.5030 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59630.8425 - Density = 0.9948 - DV/DL = -69.6704 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 289.73 PRESS = 0.0 - Etot = -15586.0329 EKtot = 3437.8120 EPtot = -19023.8449 - BOND = 18.4543 ANGLE = 19.3201 DIHED = 21.5362 - 1-4 NB = 13.5378 1-4 EEL = -684.3476 VDWAALS = 2684.0587 - EELEC = -21096.4044 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59898.9759 - Density = 0.9904 - DV/DL = -75.0333 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 289.73 PRESS = 0.0 - Etot = -15586.0329 EKtot = 3437.8120 EPtot = -19023.8449 - BOND = 18.4543 ANGLE = 19.3201 DIHED = 21.5362 - 1-4 NB = 13.5378 1-4 EEL = -684.3476 VDWAALS = 2684.0587 - EELEC = -21096.4044 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59898.9759 - Density = 0.9904 - DV/DL = -75.0333 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 295.75 PRESS = 0.0 - Etot = -15563.5382 EKtot = 3509.2505 EPtot = -19072.7887 - BOND = 16.0026 ANGLE = 25.9165 DIHED = 22.8986 - 1-4 NB = 16.8681 1-4 EEL = -692.4744 VDWAALS = 2779.7652 - EELEC = -21241.7652 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60057.4908 - Density = 0.9878 - DV/DL = -66.2770 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 295.75 PRESS = 0.0 - Etot = -15563.5382 EKtot = 3509.2505 EPtot = -19072.7887 - BOND = 16.0026 ANGLE = 25.9165 DIHED = 22.8986 - 1-4 NB = 16.8681 1-4 EEL = -692.4744 VDWAALS = 2779.7652 - EELEC = -21241.7652 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60057.4908 - Density = 0.9878 - DV/DL = -66.2770 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 297.26 PRESS = 0.0 - Etot = -15658.3352 EKtot = 3527.1765 EPtot = -19185.5117 - BOND = 20.2483 ANGLE = 24.6302 DIHED = 14.9048 - 1-4 NB = 14.7378 1-4 EEL = -689.6205 VDWAALS = 2792.1813 - EELEC = -21362.5936 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60416.6265 - Density = 0.9819 - DV/DL = -89.6416 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 297.26 PRESS = 0.0 - Etot = -15658.3352 EKtot = 3527.1765 EPtot = -19185.5117 - BOND = 20.2483 ANGLE = 24.6302 DIHED = 14.9048 - 1-4 NB = 14.7378 1-4 EEL = -689.6205 VDWAALS = 2792.1813 - EELEC = -21362.5936 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60416.6265 - Density = 0.9819 - DV/DL = -89.6416 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 302.72 PRESS = 0.0 - Etot = -15601.1169 EKtot = 3591.8955 EPtot = -19193.0124 - BOND = 18.9976 ANGLE = 24.3520 DIHED = 25.2989 - 1-4 NB = 15.3560 1-4 EEL = -692.0981 VDWAALS = 2824.8027 - EELEC = -21409.7214 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59898.9568 - Density = 0.9904 - DV/DL = -67.8668 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 302.72 PRESS = 0.0 - Etot = -15601.1169 EKtot = 3591.8955 EPtot = -19193.0124 - BOND = 18.9976 ANGLE = 24.3520 DIHED = 25.2989 - 1-4 NB = 15.3560 1-4 EEL = -692.0981 VDWAALS = 2824.8027 - EELEC = -21409.7214 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59898.9568 - Density = 0.9904 - DV/DL = -67.8668 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 293.42 PRESS = 0.0 - Etot = -15664.1651 EKtot = 3481.5916 EPtot = -19145.7567 - BOND = 14.3917 ANGLE = 23.8661 DIHED = 17.9790 - 1-4 NB = 14.6019 1-4 EEL = -690.4355 VDWAALS = 2872.4250 - EELEC = -21398.5848 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59217.5949 - Density = 1.0018 - DV/DL = -80.0880 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 293.42 PRESS = 0.0 - Etot = -15664.1651 EKtot = 3481.5916 EPtot = -19145.7567 - BOND = 14.3917 ANGLE = 23.8661 DIHED = 17.9790 - 1-4 NB = 14.6019 1-4 EEL = -690.4355 VDWAALS = 2872.4250 - EELEC = -21398.5848 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59217.5949 - Density = 1.0018 - DV/DL = -80.0880 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 298.54 PRESS = 0.0 - Etot = -15600.0908 EKtot = 3542.3042 EPtot = -19142.3950 - BOND = 18.1997 ANGLE = 22.9929 DIHED = 21.3834 - 1-4 NB = 19.0514 1-4 EEL = -692.5621 VDWAALS = 2758.9661 - EELEC = -21290.4263 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.0949 - Density = 0.9905 - DV/DL = -71.2010 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 298.54 PRESS = 0.0 - Etot = -15600.0908 EKtot = 3542.3042 EPtot = -19142.3950 - BOND = 18.1997 ANGLE = 22.9929 DIHED = 21.3834 - 1-4 NB = 19.0514 1-4 EEL = -692.5621 VDWAALS = 2758.9661 - EELEC = -21290.4263 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.0949 - Density = 0.9905 - DV/DL = -71.2010 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 297.66 PRESS = 0.0 - Etot = -15643.0590 EKtot = 3531.8765 EPtot = -19174.9355 - BOND = 17.8351 ANGLE = 17.6322 DIHED = 21.8936 - 1-4 NB = 15.9657 1-4 EEL = -692.0784 VDWAALS = 2829.0332 - EELEC = -21385.2169 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59831.6920 - Density = 0.9915 - DV/DL = -74.6380 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 297.66 PRESS = 0.0 - Etot = -15643.0590 EKtot = 3531.8765 EPtot = -19174.9355 - BOND = 17.8351 ANGLE = 17.6322 DIHED = 21.8936 - 1-4 NB = 15.9657 1-4 EEL = -692.0784 VDWAALS = 2829.0332 - EELEC = -21385.2169 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59831.6920 - Density = 0.9915 - DV/DL = -74.6380 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 297.98 PRESS = 0.0 - Etot = -15611.1062 EKtot = 3535.7156 EPtot = -19146.8217 - BOND = 22.4363 ANGLE = 26.6420 DIHED = 27.3651 - 1-4 NB = 14.5504 1-4 EEL = -694.8045 VDWAALS = 2755.0819 - EELEC = -21298.0929 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60265.5840 - Density = 0.9844 - DV/DL = -66.5688 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 297.98 PRESS = 0.0 - Etot = -15611.1062 EKtot = 3535.7156 EPtot = -19146.8217 - BOND = 22.4363 ANGLE = 26.6420 DIHED = 27.3651 - 1-4 NB = 14.5504 1-4 EEL = -694.8045 VDWAALS = 2755.0819 - EELEC = -21298.0929 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60265.5840 - Density = 0.9844 - DV/DL = -66.5688 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 297.47 PRESS = 0.0 - Etot = -15452.0987 EKtot = 3529.6047 EPtot = -18981.7034 - BOND = 18.3332 ANGLE = 21.7500 DIHED = 25.9565 - 1-4 NB = 13.2959 1-4 EEL = -684.7817 VDWAALS = 2795.8666 - EELEC = -21172.1238 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.7381 - Density = 0.9843 - DV/DL = -73.8780 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 297.47 PRESS = 0.0 - Etot = -15452.0987 EKtot = 3529.6047 EPtot = -18981.7034 - BOND = 18.3332 ANGLE = 21.7500 DIHED = 25.9565 - 1-4 NB = 13.2959 1-4 EEL = -684.7817 VDWAALS = 2795.8666 - EELEC = -21172.1238 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.7381 - Density = 0.9843 - DV/DL = -73.8780 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 296.69 PRESS = 0.0 - Etot = -15510.8586 EKtot = 3520.4282 EPtot = -19031.2868 - BOND = 17.2245 ANGLE = 18.9926 DIHED = 25.9792 - 1-4 NB = 15.8605 1-4 EEL = -695.6099 VDWAALS = 2828.4216 - EELEC = -21242.1555 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60705.8563 - Density = 0.9772 - DV/DL = -67.1001 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 296.69 PRESS = 0.0 - Etot = -15510.8586 EKtot = 3520.4282 EPtot = -19031.2868 - BOND = 17.2245 ANGLE = 18.9926 DIHED = 25.9792 - 1-4 NB = 15.8605 1-4 EEL = -695.6099 VDWAALS = 2828.4216 - EELEC = -21242.1555 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60705.8563 - Density = 0.9772 - DV/DL = -67.1001 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 291.17 PRESS = 0.0 - Etot = -15626.6350 EKtot = 3454.9219 EPtot = -19081.5569 - BOND = 27.4894 ANGLE = 24.3349 DIHED = 25.5807 - 1-4 NB = 17.9256 1-4 EEL = -702.1553 VDWAALS = 2847.0701 - EELEC = -21321.8023 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60163.4860 - Density = 0.9860 - DV/DL = -85.3473 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 291.17 PRESS = 0.0 - Etot = -15626.6350 EKtot = 3454.9219 EPtot = -19081.5569 - BOND = 27.4894 ANGLE = 24.3349 DIHED = 25.5807 - 1-4 NB = 17.9256 1-4 EEL = -702.1553 VDWAALS = 2847.0701 - EELEC = -21321.8023 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60163.4860 - Density = 0.9860 - DV/DL = -85.3473 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 296.36 PRESS = 0.0 - Etot = -15689.0937 EKtot = 3516.4973 EPtot = -19205.5910 - BOND = 23.7540 ANGLE = 24.5234 DIHED = 20.1365 - 1-4 NB = 18.0093 1-4 EEL = -695.2740 VDWAALS = 2871.9295 - EELEC = -21468.6699 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60188.6656 - Density = 0.9856 - DV/DL = -83.4593 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 296.36 PRESS = 0.0 - Etot = -15689.0937 EKtot = 3516.4973 EPtot = -19205.5910 - BOND = 23.7540 ANGLE = 24.5234 DIHED = 20.1365 - 1-4 NB = 18.0093 1-4 EEL = -695.2740 VDWAALS = 2871.9295 - EELEC = -21468.6699 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60188.6656 - Density = 0.9856 - DV/DL = -83.4593 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 292.09 PRESS = 0.0 - Etot = -15518.9692 EKtot = 3465.7837 EPtot = -18984.7529 - BOND = 22.9525 ANGLE = 29.8818 DIHED = 24.8101 - 1-4 NB = 16.2126 1-4 EEL = -698.2968 VDWAALS = 2840.8568 - EELEC = -21221.1700 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60388.9752 - Density = 0.9824 - DV/DL = -74.7088 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 292.09 PRESS = 0.0 - Etot = -15518.9692 EKtot = 3465.7837 EPtot = -18984.7529 - BOND = 22.9525 ANGLE = 29.8818 DIHED = 24.8101 - 1-4 NB = 16.2126 1-4 EEL = -698.2968 VDWAALS = 2840.8568 - EELEC = -21221.1700 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60388.9752 - Density = 0.9824 - DV/DL = -74.7088 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 298.75 PRESS = 0.0 - Etot = -15551.3753 EKtot = 3544.7925 EPtot = -19096.1678 - BOND = 19.4264 ANGLE = 18.6216 DIHED = 26.9549 - 1-4 NB = 17.7249 1-4 EEL = -693.7188 VDWAALS = 2807.0405 - EELEC = -21292.2174 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60409.4691 - Density = 0.9820 - DV/DL = -71.1885 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 298.75 PRESS = 0.0 - Etot = -15551.3753 EKtot = 3544.7925 EPtot = -19096.1678 - BOND = 19.4264 ANGLE = 18.6216 DIHED = 26.9549 - 1-4 NB = 17.7249 1-4 EEL = -693.7188 VDWAALS = 2807.0405 - EELEC = -21292.2174 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60409.4691 - Density = 0.9820 - DV/DL = -71.1885 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 294.45 PRESS = 0.0 - Etot = -15627.4579 EKtot = 3493.8247 EPtot = -19121.2826 - BOND = 21.1028 ANGLE = 18.9667 DIHED = 17.4173 - 1-4 NB = 17.3346 1-4 EEL = -696.0850 VDWAALS = 2769.4940 - EELEC = -21269.5130 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60245.8037 - Density = 0.9847 - DV/DL = -71.4803 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 294.45 PRESS = 0.0 - Etot = -15627.4579 EKtot = 3493.8247 EPtot = -19121.2826 - BOND = 21.1028 ANGLE = 18.9667 DIHED = 17.4173 - 1-4 NB = 17.3346 1-4 EEL = -696.0850 VDWAALS = 2769.4940 - EELEC = -21269.5130 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60245.8037 - Density = 0.9847 - DV/DL = -71.4803 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 297.00 PRESS = 0.0 - Etot = -15639.4505 EKtot = 3524.1003 EPtot = -19163.5508 - BOND = 16.2970 ANGLE = 24.7075 DIHED = 16.6187 - 1-4 NB = 16.9595 1-4 EEL = -692.1836 VDWAALS = 2907.6757 - EELEC = -21453.6257 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60178.0547 - Density = 0.9858 - DV/DL = -72.9959 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 297.00 PRESS = 0.0 - Etot = -15639.4505 EKtot = 3524.1003 EPtot = -19163.5508 - BOND = 16.2970 ANGLE = 24.7075 DIHED = 16.6187 - 1-4 NB = 16.9595 1-4 EEL = -692.1836 VDWAALS = 2907.6757 - EELEC = -21453.6257 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60178.0547 - Density = 0.9858 - DV/DL = -72.9959 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 297.59 PRESS = 0.0 - Etot = -15551.2984 EKtot = 3531.0593 EPtot = -19082.3578 - BOND = 20.5240 ANGLE = 19.1248 DIHED = 15.1716 - 1-4 NB = 16.4432 1-4 EEL = -698.7501 VDWAALS = 2787.5598 - EELEC = -21242.4311 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59774.7632 - Density = 0.9924 - DV/DL = -63.4222 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 297.59 PRESS = 0.0 - Etot = -15551.2984 EKtot = 3531.0593 EPtot = -19082.3578 - BOND = 20.5240 ANGLE = 19.1248 DIHED = 15.1716 - 1-4 NB = 16.4432 1-4 EEL = -698.7501 VDWAALS = 2787.5598 - EELEC = -21242.4311 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59774.7632 - Density = 0.9924 - DV/DL = -63.4222 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 296.56 PRESS = 0.0 - Etot = -15511.8400 EKtot = 3518.8857 EPtot = -19030.7257 - BOND = 22.4226 ANGLE = 26.7148 DIHED = 19.4882 - 1-4 NB = 16.1108 1-4 EEL = -688.0143 VDWAALS = 2819.0365 - EELEC = -21246.4843 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59774.7632 - Density = 0.9924 - DV/DL = -78.9597 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 296.56 PRESS = 0.0 - Etot = -15511.8405 EKtot = 3518.8853 EPtot = -19030.7257 - BOND = 22.4226 ANGLE = 26.7148 DIHED = 19.4882 - 1-4 NB = 16.1108 1-4 EEL = -688.0143 VDWAALS = 2819.0365 - EELEC = -21246.4843 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59774.7632 - Density = 0.9924 - DV/DL = -78.9597 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 297.62 PRESS = 0.0 - Etot = -15545.3538 EKtot = 3531.4681 EPtot = -19076.8219 - BOND = 21.0283 ANGLE = 23.4550 DIHED = 22.0376 - 1-4 NB = 15.8342 1-4 EEL = -691.3245 VDWAALS = 2781.7748 - EELEC = -21249.6273 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60053.5030 - Density = 0.9879 - DV/DL = -74.2365 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.75 PRESS = 0.0 - Etot = 74.7451 EKtot = 44.5274 EPtot = 64.4647 - BOND = 3.9993 ANGLE = 3.9111 DIHED = 3.7054 - 1-4 NB = 1.4641 1-4 EEL = 4.4673 VDWAALS = 66.5781 - EELEC = 105.5958 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 366.2015 - Density = 0.0060 - DV/DL = 4.2503 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 297.62 PRESS = 0.0 - Etot = -15545.3538 EKtot = 3531.4681 EPtot = -19076.8219 - BOND = 21.0283 ANGLE = 23.4550 DIHED = 22.0376 - 1-4 NB = 15.8342 1-4 EEL = -691.3245 VDWAALS = 2781.7748 - EELEC = -21249.6273 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60053.5030 - Density = 0.9879 - DV/DL = -74.2365 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.75 PRESS = 0.0 - Etot = 74.7451 EKtot = 44.5274 EPtot = 64.4647 - BOND = 3.9993 ANGLE = 3.9111 DIHED = 3.7054 - 1-4 NB = 1.4641 1-4 EEL = 4.4673 VDWAALS = 66.5781 - EELEC = 105.5958 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 366.2015 - Density = 0.0060 - DV/DL = 4.2503 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.75 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -73.4941 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -73.4941 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 201000 TIME(PS) = 422.000 TEMP(K) = 300.22 PRESS = 0.0 - Etot = -15534.4468 EKtot = 3562.2422 EPtot = -19096.6890 - BOND = 23.1972 ANGLE = 16.6638 DIHED = 12.9604 - 1-4 NB = 15.3286 1-4 EEL = -687.3867 VDWAALS = 2741.8380 - EELEC = -21219.2902 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60121.7744 - Density = 0.9867 - DV/DL = -76.5583 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 201000 TIME(PS) = 422.000 TEMP(K) = 300.22 PRESS = 0.0 - Etot = -15534.4468 EKtot = 3562.2422 EPtot = -19096.6890 - BOND = 23.1972 ANGLE = 16.6638 DIHED = 12.9604 - 1-4 NB = 15.3286 1-4 EEL = -687.3867 VDWAALS = 2741.8380 - EELEC = -21219.2902 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60121.7744 - Density = 0.9867 - DV/DL = -76.5583 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 202000 TIME(PS) = 424.000 TEMP(K) = 297.20 PRESS = 0.0 - Etot = -15600.4649 EKtot = 3526.3896 EPtot = -19126.8545 - BOND = 17.2576 ANGLE = 20.5713 DIHED = 15.4291 - 1-4 NB = 16.5011 1-4 EEL = -689.1732 VDWAALS = 2829.9607 - EELEC = -21337.4011 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59843.0624 - Density = 0.9913 - DV/DL = -76.7679 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 202000 TIME(PS) = 424.000 TEMP(K) = 297.20 PRESS = 0.0 - Etot = -15600.4649 EKtot = 3526.3896 EPtot = -19126.8545 - BOND = 17.2576 ANGLE = 20.5713 DIHED = 15.4291 - 1-4 NB = 16.5011 1-4 EEL = -689.1732 VDWAALS = 2829.9607 - EELEC = -21337.4011 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59843.0624 - Density = 0.9913 - DV/DL = -76.7679 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 203000 TIME(PS) = 426.000 TEMP(K) = 299.80 PRESS = 0.0 - Etot = -15523.3541 EKtot = 3557.2432 EPtot = -19080.5972 - BOND = 27.8631 ANGLE = 22.7928 DIHED = 16.8509 - 1-4 NB = 16.6786 1-4 EEL = -698.3003 VDWAALS = 2816.5222 - EELEC = -21283.0046 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59362.6713 - Density = 0.9993 - DV/DL = -72.6263 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 203000 TIME(PS) = 426.000 TEMP(K) = 299.80 PRESS = 0.0 - Etot = -15523.3541 EKtot = 3557.2432 EPtot = -19080.5972 - BOND = 27.8631 ANGLE = 22.7928 DIHED = 16.8509 - 1-4 NB = 16.6786 1-4 EEL = -698.3003 VDWAALS = 2816.5222 - EELEC = -21283.0046 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59362.6713 - Density = 0.9993 - DV/DL = -72.6263 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 204000 TIME(PS) = 428.000 TEMP(K) = 293.78 PRESS = 0.0 - Etot = -15569.2173 EKtot = 3485.8328 EPtot = -19055.0501 - BOND = 22.7480 ANGLE = 30.3916 DIHED = 22.1776 - 1-4 NB = 13.0052 1-4 EEL = -688.3888 VDWAALS = 2831.6459 - EELEC = -21286.6297 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59464.2265 - Density = 0.9976 - DV/DL = -68.3547 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 204000 TIME(PS) = 428.000 TEMP(K) = 293.78 PRESS = 0.0 - Etot = -15569.2173 EKtot = 3485.8328 EPtot = -19055.0501 - BOND = 22.7480 ANGLE = 30.3916 DIHED = 22.1776 - 1-4 NB = 13.0052 1-4 EEL = -688.3888 VDWAALS = 2831.6459 - EELEC = -21286.6297 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59464.2265 - Density = 0.9976 - DV/DL = -68.3547 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 205000 TIME(PS) = 430.000 TEMP(K) = 294.43 PRESS = 0.0 - Etot = -15678.4857 EKtot = 3493.5205 EPtot = -19172.0062 - BOND = 17.6677 ANGLE = 24.9597 DIHED = 15.3448 - 1-4 NB = 16.5864 1-4 EEL = -692.1291 VDWAALS = 2790.0528 - EELEC = -21344.4886 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59540.9084 - Density = 0.9963 - DV/DL = -69.7564 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 205000 TIME(PS) = 430.000 TEMP(K) = 294.43 PRESS = 0.0 - Etot = -15678.4857 EKtot = 3493.5205 EPtot = -19172.0062 - BOND = 17.6677 ANGLE = 24.9597 DIHED = 15.3448 - 1-4 NB = 16.5864 1-4 EEL = -692.1291 VDWAALS = 2790.0528 - EELEC = -21344.4886 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59540.9084 - Density = 0.9963 - DV/DL = -69.7564 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 206000 TIME(PS) = 432.000 TEMP(K) = 292.02 PRESS = 0.0 - Etot = -15646.0531 EKtot = 3464.9333 EPtot = -19110.9864 - BOND = 22.0478 ANGLE = 27.2730 DIHED = 19.0017 - 1-4 NB = 13.6792 1-4 EEL = -685.9038 VDWAALS = 2709.4205 - EELEC = -21216.5047 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60055.5168 - Density = 0.9878 - DV/DL = -67.7248 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 206000 TIME(PS) = 432.000 TEMP(K) = 292.02 PRESS = 0.0 - Etot = -15646.0531 EKtot = 3464.9333 EPtot = -19110.9864 - BOND = 22.0478 ANGLE = 27.2730 DIHED = 19.0017 - 1-4 NB = 13.6792 1-4 EEL = -685.9038 VDWAALS = 2709.4205 - EELEC = -21216.5047 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60055.5168 - Density = 0.9878 - DV/DL = -67.7248 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 207000 TIME(PS) = 434.000 TEMP(K) = 294.56 PRESS = 0.0 - Etot = -15626.1566 EKtot = 3495.0615 EPtot = -19121.2182 - BOND = 27.5791 ANGLE = 21.7524 DIHED = 20.1577 - 1-4 NB = 17.9519 1-4 EEL = -699.5821 VDWAALS = 2783.6163 - EELEC = -21292.6936 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60118.3352 - Density = 0.9868 - DV/DL = -75.3089 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 207000 TIME(PS) = 434.000 TEMP(K) = 294.56 PRESS = 0.0 - Etot = -15626.1566 EKtot = 3495.0615 EPtot = -19121.2182 - BOND = 27.5791 ANGLE = 21.7524 DIHED = 20.1577 - 1-4 NB = 17.9519 1-4 EEL = -699.5821 VDWAALS = 2783.6163 - EELEC = -21292.6936 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60118.3352 - Density = 0.9868 - DV/DL = -75.3089 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 208000 TIME(PS) = 436.000 TEMP(K) = 296.79 PRESS = 0.0 - Etot = -15551.6418 EKtot = 3521.5361 EPtot = -19073.1779 - BOND = 21.1973 ANGLE = 25.3789 DIHED = 19.1460 - 1-4 NB = 15.2849 1-4 EEL = -696.2446 VDWAALS = 2820.1830 - EELEC = -21278.1234 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60139.5140 - Density = 0.9864 - DV/DL = -72.4848 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 208000 TIME(PS) = 436.000 TEMP(K) = 296.79 PRESS = 0.0 - Etot = -15551.6418 EKtot = 3521.5361 EPtot = -19073.1779 - BOND = 21.1973 ANGLE = 25.3789 DIHED = 19.1460 - 1-4 NB = 15.2849 1-4 EEL = -696.2446 VDWAALS = 2820.1830 - EELEC = -21278.1234 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60139.5140 - Density = 0.9864 - DV/DL = -72.4848 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 209000 TIME(PS) = 438.000 TEMP(K) = 296.44 PRESS = 0.0 - Etot = -15620.5234 EKtot = 3517.4004 EPtot = -19137.9238 - BOND = 26.3540 ANGLE = 21.1377 DIHED = 21.0816 - 1-4 NB = 16.3896 1-4 EEL = -696.9119 VDWAALS = 2676.7586 - EELEC = -21202.7335 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60452.0712 - Density = 0.9813 - DV/DL = -74.3753 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 209000 TIME(PS) = 438.000 TEMP(K) = 296.44 PRESS = 0.0 - Etot = -15620.5232 EKtot = 3517.4006 EPtot = -19137.9238 - BOND = 26.3540 ANGLE = 21.1377 DIHED = 21.0816 - 1-4 NB = 16.3896 1-4 EEL = -696.9119 VDWAALS = 2676.7586 - EELEC = -21202.7335 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60452.0712 - Density = 0.9813 - DV/DL = -74.3753 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 210000 TIME(PS) = 440.000 TEMP(K) = 301.49 PRESS = 0.0 - Etot = -15448.0786 EKtot = 3577.2910 EPtot = -19025.3696 - BOND = 23.4136 ANGLE = 27.8081 DIHED = 26.6928 - 1-4 NB = 13.4186 1-4 EEL = -685.5961 VDWAALS = 2806.2478 - EELEC = -21237.3545 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60021.1538 - Density = 0.9884 - DV/DL = -82.7643 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 210000 TIME(PS) = 440.000 TEMP(K) = 301.49 PRESS = 0.0 - Etot = -15448.0786 EKtot = 3577.2910 EPtot = -19025.3696 - BOND = 23.4136 ANGLE = 27.8081 DIHED = 26.6928 - 1-4 NB = 13.4186 1-4 EEL = -685.5961 VDWAALS = 2806.2478 - EELEC = -21237.3545 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60021.1538 - Density = 0.9884 - DV/DL = -82.7643 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 211000 TIME(PS) = 442.000 TEMP(K) = 294.53 PRESS = 0.0 - Etot = -15688.2009 EKtot = 3494.7920 EPtot = -19182.9928 - BOND = 16.4269 ANGLE = 26.2854 DIHED = 29.3687 - 1-4 NB = 16.4049 1-4 EEL = -685.2350 VDWAALS = 2787.1654 - EELEC = -21373.4091 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59969.4275 - Density = 0.9892 - DV/DL = -70.7733 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 211000 TIME(PS) = 442.000 TEMP(K) = 294.53 PRESS = 0.0 - Etot = -15688.2009 EKtot = 3494.7920 EPtot = -19182.9928 - BOND = 16.4269 ANGLE = 26.2854 DIHED = 29.3687 - 1-4 NB = 16.4049 1-4 EEL = -685.2350 VDWAALS = 2787.1654 - EELEC = -21373.4091 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59969.4275 - Density = 0.9892 - DV/DL = -70.7733 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 212000 TIME(PS) = 444.000 TEMP(K) = 299.00 PRESS = 0.0 - Etot = -15514.3299 EKtot = 3547.8184 EPtot = -19062.1482 - BOND = 24.1951 ANGLE = 28.5739 DIHED = 22.6851 - 1-4 NB = 14.2290 1-4 EEL = -694.9629 VDWAALS = 2732.1202 - EELEC = -21188.9886 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59964.2995 - Density = 0.9893 - DV/DL = -70.7982 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 212000 TIME(PS) = 444.000 TEMP(K) = 299.00 PRESS = 0.0 - Etot = -15514.3299 EKtot = 3547.8184 EPtot = -19062.1482 - BOND = 24.1951 ANGLE = 28.5739 DIHED = 22.6851 - 1-4 NB = 14.2290 1-4 EEL = -694.9629 VDWAALS = 2732.1202 - EELEC = -21188.9886 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59964.2995 - Density = 0.9893 - DV/DL = -70.7982 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 213000 TIME(PS) = 446.000 TEMP(K) = 300.32 PRESS = 0.0 - Etot = -15398.3534 EKtot = 3563.4084 EPtot = -18961.7619 - BOND = 17.1862 ANGLE = 24.8678 DIHED = 23.6557 - 1-4 NB = 16.7552 1-4 EEL = -692.5085 VDWAALS = 2663.5732 - EELEC = -21015.2915 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60355.8527 - Density = 0.9829 - DV/DL = -75.5732 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 213000 TIME(PS) = 446.000 TEMP(K) = 300.32 PRESS = 0.0 - Etot = -15398.3534 EKtot = 3563.4084 EPtot = -18961.7619 - BOND = 17.1862 ANGLE = 24.8678 DIHED = 23.6557 - 1-4 NB = 16.7552 1-4 EEL = -692.5085 VDWAALS = 2663.5732 - EELEC = -21015.2915 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60355.8527 - Density = 0.9829 - DV/DL = -75.5732 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 214000 TIME(PS) = 448.000 TEMP(K) = 298.13 PRESS = 0.0 - Etot = -15574.8228 EKtot = 3537.4529 EPtot = -19112.2757 - BOND = 20.8327 ANGLE = 18.0537 DIHED = 15.7920 - 1-4 NB = 17.5551 1-4 EEL = -696.6099 VDWAALS = 2786.1692 - EELEC = -21274.0685 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59721.0328 - Density = 0.9933 - DV/DL = -77.1389 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 214000 TIME(PS) = 448.000 TEMP(K) = 298.13 PRESS = 0.0 - Etot = -15574.8228 EKtot = 3537.4529 EPtot = -19112.2757 - BOND = 20.8327 ANGLE = 18.0537 DIHED = 15.7920 - 1-4 NB = 17.5551 1-4 EEL = -696.6099 VDWAALS = 2786.1692 - EELEC = -21274.0685 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59721.0328 - Density = 0.9933 - DV/DL = -77.1389 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 215000 TIME(PS) = 450.000 TEMP(K) = 298.52 PRESS = 0.0 - Etot = -15563.8735 EKtot = 3542.1543 EPtot = -19106.0278 - BOND = 18.6593 ANGLE = 19.7159 DIHED = 21.5339 - 1-4 NB = 18.8983 1-4 EEL = -689.7730 VDWAALS = 2772.8977 - EELEC = -21267.9599 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59618.6393 - Density = 0.9950 - DV/DL = -74.7970 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 215000 TIME(PS) = 450.000 TEMP(K) = 298.52 PRESS = 0.0 - Etot = -15563.8735 EKtot = 3542.1543 EPtot = -19106.0278 - BOND = 18.6593 ANGLE = 19.7159 DIHED = 21.5339 - 1-4 NB = 18.8983 1-4 EEL = -689.7730 VDWAALS = 2772.8977 - EELEC = -21267.9599 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59618.6393 - Density = 0.9950 - DV/DL = -74.7970 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 216000 TIME(PS) = 452.000 TEMP(K) = 292.16 PRESS = 0.0 - Etot = -15581.5145 EKtot = 3466.6807 EPtot = -19048.1952 - BOND = 16.6400 ANGLE = 26.5988 DIHED = 18.5725 - 1-4 NB = 19.2653 1-4 EEL = -692.7540 VDWAALS = 2700.3319 - EELEC = -21136.8497 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60308.9150 - Density = 0.9837 - DV/DL = -68.7159 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 216000 TIME(PS) = 452.000 TEMP(K) = 292.16 PRESS = 0.0 - Etot = -15581.5145 EKtot = 3466.6807 EPtot = -19048.1952 - BOND = 16.6400 ANGLE = 26.5988 DIHED = 18.5725 - 1-4 NB = 19.2653 1-4 EEL = -692.7540 VDWAALS = 2700.3319 - EELEC = -21136.8497 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60308.9150 - Density = 0.9837 - DV/DL = -68.7159 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 217000 TIME(PS) = 454.000 TEMP(K) = 295.42 PRESS = 0.0 - Etot = -15616.5084 EKtot = 3505.2910 EPtot = -19121.7994 - BOND = 16.9444 ANGLE = 18.9563 DIHED = 24.9905 - 1-4 NB = 14.6234 1-4 EEL = -691.6650 VDWAALS = 2756.7649 - EELEC = -21262.4140 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60009.1828 - Density = 0.9886 - DV/DL = -73.1971 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 217000 TIME(PS) = 454.000 TEMP(K) = 295.42 PRESS = 0.0 - Etot = -15616.5084 EKtot = 3505.2910 EPtot = -19121.7994 - BOND = 16.9444 ANGLE = 18.9563 DIHED = 24.9905 - 1-4 NB = 14.6234 1-4 EEL = -691.6650 VDWAALS = 2756.7649 - EELEC = -21262.4140 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60009.1828 - Density = 0.9886 - DV/DL = -73.1971 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 218000 TIME(PS) = 456.000 TEMP(K) = 298.80 PRESS = 0.0 - Etot = -15580.7366 EKtot = 3545.4119 EPtot = -19126.1484 - BOND = 23.3655 ANGLE = 22.1131 DIHED = 23.4107 - 1-4 NB = 15.2199 1-4 EEL = -689.3583 VDWAALS = 2841.6074 - EELEC = -21362.5068 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60303.2913 - Density = 0.9838 - DV/DL = -65.0008 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 218000 TIME(PS) = 456.000 TEMP(K) = 298.80 PRESS = 0.0 - Etot = -15580.7366 EKtot = 3545.4119 EPtot = -19126.1484 - BOND = 23.3655 ANGLE = 22.1131 DIHED = 23.4107 - 1-4 NB = 15.2199 1-4 EEL = -689.3583 VDWAALS = 2841.6074 - EELEC = -21362.5068 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60303.2913 - Density = 0.9838 - DV/DL = -65.0008 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 219000 TIME(PS) = 458.000 TEMP(K) = 301.62 PRESS = 0.0 - Etot = -15401.3976 EKtot = 3578.8508 EPtot = -18980.2484 - BOND = 21.5998 ANGLE = 22.6108 DIHED = 22.0555 - 1-4 NB = 13.6117 1-4 EEL = -687.8770 VDWAALS = 2832.5348 - EELEC = -21204.7840 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60289.3319 - Density = 0.9840 - DV/DL = -71.2074 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 219000 TIME(PS) = 458.000 TEMP(K) = 301.62 PRESS = 0.0 - Etot = -15401.3976 EKtot = 3578.8508 EPtot = -18980.2484 - BOND = 21.5998 ANGLE = 22.6108 DIHED = 22.0555 - 1-4 NB = 13.6117 1-4 EEL = -687.8770 VDWAALS = 2832.5348 - EELEC = -21204.7840 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60289.3319 - Density = 0.9840 - DV/DL = -71.2074 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 220000 TIME(PS) = 460.000 TEMP(K) = 303.51 PRESS = 0.0 - Etot = -15525.4426 EKtot = 3601.3271 EPtot = -19126.7698 - BOND = 19.1845 ANGLE = 31.0769 DIHED = 21.8651 - 1-4 NB = 13.7454 1-4 EEL = -690.9378 VDWAALS = 2916.4043 - EELEC = -21438.1083 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59942.5405 - Density = 0.9897 - DV/DL = -74.5004 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 220000 TIME(PS) = 460.000 TEMP(K) = 303.51 PRESS = 0.0 - Etot = -15525.4426 EKtot = 3601.3271 EPtot = -19126.7698 - BOND = 19.1845 ANGLE = 31.0769 DIHED = 21.8651 - 1-4 NB = 13.7454 1-4 EEL = -690.9378 VDWAALS = 2916.4043 - EELEC = -21438.1083 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59942.5405 - Density = 0.9897 - DV/DL = -74.5004 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 221000 TIME(PS) = 462.000 TEMP(K) = 298.06 PRESS = 0.0 - Etot = -15574.5346 EKtot = 3536.6436 EPtot = -19111.1781 - BOND = 23.9520 ANGLE = 27.0351 DIHED = 20.0862 - 1-4 NB = 15.7818 1-4 EEL = -705.4327 VDWAALS = 2746.5368 - EELEC = -21239.1374 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.7600 - Density = 0.9889 - DV/DL = -74.3812 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 221000 TIME(PS) = 462.000 TEMP(K) = 298.06 PRESS = 0.0 - Etot = -15574.5348 EKtot = 3536.6433 EPtot = -19111.1781 - BOND = 23.9520 ANGLE = 27.0351 DIHED = 20.0862 - 1-4 NB = 15.7818 1-4 EEL = -705.4327 VDWAALS = 2746.5368 - EELEC = -21239.1374 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.7600 - Density = 0.9889 - DV/DL = -74.3812 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 222000 TIME(PS) = 464.000 TEMP(K) = 302.56 PRESS = 0.0 - Etot = -15483.9992 EKtot = 3590.0522 EPtot = -19074.0514 - BOND = 23.1080 ANGLE = 24.2762 DIHED = 27.3337 - 1-4 NB = 17.9071 1-4 EEL = -690.3364 VDWAALS = 2763.6985 - EELEC = -21240.0385 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60031.0524 - Density = 0.9882 - DV/DL = -76.1499 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 222000 TIME(PS) = 464.000 TEMP(K) = 302.56 PRESS = 0.0 - Etot = -15483.9992 EKtot = 3590.0522 EPtot = -19074.0514 - BOND = 23.1080 ANGLE = 24.2762 DIHED = 27.3337 - 1-4 NB = 17.9071 1-4 EEL = -690.3364 VDWAALS = 2763.6985 - EELEC = -21240.0385 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60031.0524 - Density = 0.9882 - DV/DL = -76.1499 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 223000 TIME(PS) = 466.000 TEMP(K) = 292.83 PRESS = 0.0 - Etot = -15637.6468 EKtot = 3474.5493 EPtot = -19112.1962 - BOND = 25.0445 ANGLE = 26.3518 DIHED = 23.6509 - 1-4 NB = 13.8767 1-4 EEL = -688.3782 VDWAALS = 2815.2361 - EELEC = -21327.9779 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59578.7168 - Density = 0.9957 - DV/DL = -75.4668 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 223000 TIME(PS) = 466.000 TEMP(K) = 292.83 PRESS = 0.0 - Etot = -15637.6468 EKtot = 3474.5493 EPtot = -19112.1962 - BOND = 25.0445 ANGLE = 26.3518 DIHED = 23.6509 - 1-4 NB = 13.8767 1-4 EEL = -688.3782 VDWAALS = 2815.2361 - EELEC = -21327.9779 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59578.7168 - Density = 0.9957 - DV/DL = -75.4668 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 224000 TIME(PS) = 468.000 TEMP(K) = 295.10 PRESS = 0.0 - Etot = -15593.5854 EKtot = 3501.4697 EPtot = -19095.0551 - BOND = 30.2770 ANGLE = 27.8846 DIHED = 25.3948 - 1-4 NB = 14.5465 1-4 EEL = -690.3718 VDWAALS = 2857.1351 - EELEC = -21359.9214 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60087.3808 - Density = 0.9873 - DV/DL = -70.2950 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 224000 TIME(PS) = 468.000 TEMP(K) = 295.10 PRESS = 0.0 - Etot = -15593.5854 EKtot = 3501.4697 EPtot = -19095.0551 - BOND = 30.2770 ANGLE = 27.8846 DIHED = 25.3948 - 1-4 NB = 14.5465 1-4 EEL = -690.3718 VDWAALS = 2857.1351 - EELEC = -21359.9214 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60087.3808 - Density = 0.9873 - DV/DL = -70.2950 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 225000 TIME(PS) = 470.000 TEMP(K) = 294.73 PRESS = 0.0 - Etot = -15518.9674 EKtot = 3497.1499 EPtot = -19016.1173 - BOND = 21.1494 ANGLE = 24.3297 DIHED = 28.1973 - 1-4 NB = 15.8906 1-4 EEL = -694.8441 VDWAALS = 2794.6488 - EELEC = -21205.4890 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60510.4097 - Density = 0.9804 - DV/DL = -65.5657 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 225000 TIME(PS) = 470.000 TEMP(K) = 294.73 PRESS = 0.0 - Etot = -15518.9674 EKtot = 3497.1499 EPtot = -19016.1173 - BOND = 21.1494 ANGLE = 24.3297 DIHED = 28.1973 - 1-4 NB = 15.8906 1-4 EEL = -694.8441 VDWAALS = 2794.6488 - EELEC = -21205.4890 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60510.4097 - Density = 0.9804 - DV/DL = -65.5657 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 226000 TIME(PS) = 472.000 TEMP(K) = 293.75 PRESS = 0.0 - Etot = -15575.5205 EKtot = 3485.4919 EPtot = -19061.0124 - BOND = 19.6397 ANGLE = 27.3395 DIHED = 19.4129 - 1-4 NB = 15.0860 1-4 EEL = -685.9542 VDWAALS = 2623.2205 - EELEC = -21079.7569 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60742.2349 - Density = 0.9766 - DV/DL = -70.7262 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 226000 TIME(PS) = 472.000 TEMP(K) = 293.75 PRESS = 0.0 - Etot = -15575.5205 EKtot = 3485.4919 EPtot = -19061.0124 - BOND = 19.6397 ANGLE = 27.3395 DIHED = 19.4129 - 1-4 NB = 15.0860 1-4 EEL = -685.9542 VDWAALS = 2623.2205 - EELEC = -21079.7569 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60742.2349 - Density = 0.9766 - DV/DL = -70.7262 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 227000 TIME(PS) = 474.000 TEMP(K) = 298.02 PRESS = 0.0 - Etot = -15602.1287 EKtot = 3536.1235 EPtot = -19138.2522 - BOND = 25.6170 ANGLE = 25.3016 DIHED = 14.3183 - 1-4 NB = 15.8882 1-4 EEL = -688.9526 VDWAALS = 2772.3726 - EELEC = -21302.7973 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60529.8911 - Density = 0.9801 - DV/DL = -75.3937 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 227000 TIME(PS) = 474.000 TEMP(K) = 298.02 PRESS = 0.0 - Etot = -15602.1287 EKtot = 3536.1235 EPtot = -19138.2522 - BOND = 25.6170 ANGLE = 25.3016 DIHED = 14.3183 - 1-4 NB = 15.8882 1-4 EEL = -688.9526 VDWAALS = 2772.3726 - EELEC = -21302.7973 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60529.8911 - Density = 0.9801 - DV/DL = -75.3937 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 228000 TIME(PS) = 476.000 TEMP(K) = 297.02 PRESS = 0.0 - Etot = -15480.4433 EKtot = 3524.3147 EPtot = -19004.7580 - BOND = 21.3405 ANGLE = 28.9642 DIHED = 17.6597 - 1-4 NB = 13.4114 1-4 EEL = -686.2935 VDWAALS = 2713.1785 - EELEC = -21113.0188 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60614.3114 - Density = 0.9787 - DV/DL = -79.3237 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 228000 TIME(PS) = 476.000 TEMP(K) = 297.02 PRESS = 0.0 - Etot = -15480.4433 EKtot = 3524.3147 EPtot = -19004.7580 - BOND = 21.3405 ANGLE = 28.9642 DIHED = 17.6597 - 1-4 NB = 13.4114 1-4 EEL = -686.2935 VDWAALS = 2713.1785 - EELEC = -21113.0188 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60614.3114 - Density = 0.9787 - DV/DL = -79.3237 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 229000 TIME(PS) = 478.000 TEMP(K) = 294.15 PRESS = 0.0 - Etot = -15621.0414 EKtot = 3490.2156 EPtot = -19111.2570 - BOND = 24.2446 ANGLE = 20.7195 DIHED = 18.2096 - 1-4 NB = 16.1212 1-4 EEL = -690.2415 VDWAALS = 2778.3569 - EELEC = -21278.6673 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60219.9019 - Density = 0.9851 - DV/DL = -68.4181 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 229000 TIME(PS) = 478.000 TEMP(K) = 294.15 PRESS = 0.0 - Etot = -15621.0414 EKtot = 3490.2156 EPtot = -19111.2570 - BOND = 24.2446 ANGLE = 20.7195 DIHED = 18.2096 - 1-4 NB = 16.1212 1-4 EEL = -690.2415 VDWAALS = 2778.3569 - EELEC = -21278.6673 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60219.9019 - Density = 0.9851 - DV/DL = -68.4181 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 230000 TIME(PS) = 480.000 TEMP(K) = 296.03 PRESS = 0.0 - Etot = -15583.8173 EKtot = 3512.5532 EPtot = -19096.3706 - BOND = 23.4046 ANGLE = 29.6169 DIHED = 16.5068 - 1-4 NB = 16.9846 1-4 EEL = -690.2914 VDWAALS = 2758.9506 - EELEC = -21251.5426 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59912.7035 - Density = 0.9902 - DV/DL = -66.5611 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 230000 TIME(PS) = 480.000 TEMP(K) = 296.03 PRESS = 0.0 - Etot = -15583.8173 EKtot = 3512.5532 EPtot = -19096.3706 - BOND = 23.4046 ANGLE = 29.6169 DIHED = 16.5068 - 1-4 NB = 16.9846 1-4 EEL = -690.2914 VDWAALS = 2758.9506 - EELEC = -21251.5426 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59912.7035 - Density = 0.9902 - DV/DL = -66.5611 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 231000 TIME(PS) = 482.000 TEMP(K) = 302.76 PRESS = 0.0 - Etot = -15486.3449 EKtot = 3592.4419 EPtot = -19078.7868 - BOND = 22.1971 ANGLE = 26.9211 DIHED = 18.8004 - 1-4 NB = 15.3484 1-4 EEL = -687.4004 VDWAALS = 2744.7373 - EELEC = -21219.3908 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59592.9146 - Density = 0.9955 - DV/DL = -68.9182 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 231000 TIME(PS) = 482.000 TEMP(K) = 302.76 PRESS = 0.0 - Etot = -15486.3449 EKtot = 3592.4419 EPtot = -19078.7868 - BOND = 22.1971 ANGLE = 26.9211 DIHED = 18.8004 - 1-4 NB = 15.3484 1-4 EEL = -687.4004 VDWAALS = 2744.7373 - EELEC = -21219.3908 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59592.9146 - Density = 0.9955 - DV/DL = -68.9182 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 232000 TIME(PS) = 484.000 TEMP(K) = 289.33 PRESS = 0.0 - Etot = -15610.9964 EKtot = 3433.0449 EPtot = -19044.0413 - BOND = 16.9412 ANGLE = 28.2980 DIHED = 14.6088 - 1-4 NB = 18.2099 1-4 EEL = -691.2758 VDWAALS = 2720.1962 - EELEC = -21151.0195 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60347.3121 - Density = 0.9830 - DV/DL = -75.4225 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 232000 TIME(PS) = 484.000 TEMP(K) = 289.33 PRESS = 0.0 - Etot = -15610.9964 EKtot = 3433.0449 EPtot = -19044.0413 - BOND = 16.9412 ANGLE = 28.2980 DIHED = 14.6088 - 1-4 NB = 18.2099 1-4 EEL = -691.2758 VDWAALS = 2720.1962 - EELEC = -21151.0195 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60347.3121 - Density = 0.9830 - DV/DL = -75.4225 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 233000 TIME(PS) = 486.000 TEMP(K) = 299.26 PRESS = 0.0 - Etot = -15534.5956 EKtot = 3550.8945 EPtot = -19085.4902 - BOND = 20.9042 ANGLE = 32.1908 DIHED = 19.3696 - 1-4 NB = 18.3132 1-4 EEL = -690.4717 VDWAALS = 2883.4740 - EELEC = -21369.2702 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59956.1225 - Density = 0.9894 - DV/DL = -75.5298 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 233000 TIME(PS) = 486.000 TEMP(K) = 299.26 PRESS = 0.0 - Etot = -15534.5956 EKtot = 3550.8945 EPtot = -19085.4902 - BOND = 20.9042 ANGLE = 32.1908 DIHED = 19.3696 - 1-4 NB = 18.3132 1-4 EEL = -690.4717 VDWAALS = 2883.4740 - EELEC = -21369.2702 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59956.1225 - Density = 0.9894 - DV/DL = -75.5298 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 234000 TIME(PS) = 488.000 TEMP(K) = 300.46 PRESS = 0.0 - Etot = -15517.2710 EKtot = 3565.0942 EPtot = -19082.3652 - BOND = 20.5662 ANGLE = 26.8769 DIHED = 31.4229 - 1-4 NB = 15.1957 1-4 EEL = -687.9292 VDWAALS = 2745.9032 - EELEC = -21234.4010 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60461.3794 - Density = 0.9812 - DV/DL = -69.9897 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 234000 TIME(PS) = 488.000 TEMP(K) = 300.46 PRESS = 0.0 - Etot = -15517.2710 EKtot = 3565.0942 EPtot = -19082.3652 - BOND = 20.5662 ANGLE = 26.8769 DIHED = 31.4229 - 1-4 NB = 15.1957 1-4 EEL = -687.9292 VDWAALS = 2745.9032 - EELEC = -21234.4010 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60461.3794 - Density = 0.9812 - DV/DL = -69.9897 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 235000 TIME(PS) = 490.000 TEMP(K) = 296.71 PRESS = 0.0 - Etot = -15501.7910 EKtot = 3520.6211 EPtot = -19022.4121 - BOND = 18.1774 ANGLE = 24.5642 DIHED = 22.2331 - 1-4 NB = 17.0689 1-4 EEL = -689.3059 VDWAALS = 2776.2221 - EELEC = -21191.3720 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60109.4797 - Density = 0.9869 - DV/DL = -63.4204 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 235000 TIME(PS) = 490.000 TEMP(K) = 296.71 PRESS = 0.0 - Etot = -15501.7910 EKtot = 3520.6211 EPtot = -19022.4121 - BOND = 18.1774 ANGLE = 24.5642 DIHED = 22.2331 - 1-4 NB = 17.0689 1-4 EEL = -689.3059 VDWAALS = 2776.2221 - EELEC = -21191.3720 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60109.4797 - Density = 0.9869 - DV/DL = -63.4204 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 236000 TIME(PS) = 492.000 TEMP(K) = 293.88 PRESS = 0.0 - Etot = -15587.2555 EKtot = 3486.9861 EPtot = -19074.2416 - BOND = 17.8433 ANGLE = 25.5528 DIHED = 26.6317 - 1-4 NB = 14.3403 1-4 EEL = -686.7902 VDWAALS = 2726.0382 - EELEC = -21197.8577 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60253.5609 - Density = 0.9846 - DV/DL = -76.2486 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 236000 TIME(PS) = 492.000 TEMP(K) = 293.88 PRESS = 0.0 - Etot = -15587.2555 EKtot = 3486.9861 EPtot = -19074.2416 - BOND = 17.8433 ANGLE = 25.5528 DIHED = 26.6317 - 1-4 NB = 14.3403 1-4 EEL = -686.7902 VDWAALS = 2726.0382 - EELEC = -21197.8577 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60253.5609 - Density = 0.9846 - DV/DL = -76.2486 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 237000 TIME(PS) = 494.000 TEMP(K) = 295.52 PRESS = 0.0 - Etot = -15599.6778 EKtot = 3506.4912 EPtot = -19106.1690 - BOND = 21.7675 ANGLE = 24.3457 DIHED = 27.9529 - 1-4 NB = 16.6146 1-4 EEL = -682.5518 VDWAALS = 2832.1907 - EELEC = -21346.4887 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59885.6601 - Density = 0.9906 - DV/DL = -79.7976 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 237000 TIME(PS) = 494.000 TEMP(K) = 295.52 PRESS = 0.0 - Etot = -15599.6778 EKtot = 3506.4912 EPtot = -19106.1690 - BOND = 21.7675 ANGLE = 24.3457 DIHED = 27.9529 - 1-4 NB = 16.6146 1-4 EEL = -682.5518 VDWAALS = 2832.1907 - EELEC = -21346.4887 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59885.6601 - Density = 0.9906 - DV/DL = -79.7976 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 238000 TIME(PS) = 496.000 TEMP(K) = 299.94 PRESS = 0.0 - Etot = -15461.7401 EKtot = 3558.9648 EPtot = -19020.7050 - BOND = 19.6646 ANGLE = 27.1059 DIHED = 23.1961 - 1-4 NB = 15.6964 1-4 EEL = -685.4943 VDWAALS = 2633.2323 - EELEC = -21054.1059 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60598.1208 - Density = 0.9790 - DV/DL = -75.6431 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 238000 TIME(PS) = 496.000 TEMP(K) = 299.94 PRESS = 0.0 - Etot = -15461.7401 EKtot = 3558.9648 EPtot = -19020.7050 - BOND = 19.6646 ANGLE = 27.1059 DIHED = 23.1961 - 1-4 NB = 15.6964 1-4 EEL = -685.4943 VDWAALS = 2633.2323 - EELEC = -21054.1059 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60598.1208 - Density = 0.9790 - DV/DL = -75.6431 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 239000 TIME(PS) = 498.000 TEMP(K) = 299.96 PRESS = 0.0 - Etot = -15493.4402 EKtot = 3559.2053 EPtot = -19052.6455 - BOND = 19.3398 ANGLE = 21.5715 DIHED = 26.6492 - 1-4 NB = 18.7189 1-4 EEL = -698.6848 VDWAALS = 2795.1528 - EELEC = -21235.3930 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60683.8698 - Density = 0.9776 - DV/DL = -79.5515 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 239000 TIME(PS) = 498.000 TEMP(K) = 299.96 PRESS = 0.0 - Etot = -15493.4402 EKtot = 3559.2053 EPtot = -19052.6455 - BOND = 19.3398 ANGLE = 21.5715 DIHED = 26.6492 - 1-4 NB = 18.7189 1-4 EEL = -698.6848 VDWAALS = 2795.1528 - EELEC = -21235.3930 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60683.8698 - Density = 0.9776 - DV/DL = -79.5515 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 240000 TIME(PS) = 500.000 TEMP(K) = 294.22 PRESS = 0.0 - Etot = -15448.4975 EKtot = 3491.1113 EPtot = -18939.6088 - BOND = 25.6278 ANGLE = 20.2225 DIHED = 31.7583 - 1-4 NB = 14.1143 1-4 EEL = -690.1842 VDWAALS = 2808.8171 - EELEC = -21149.9645 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60535.9283 - Density = 0.9800 - DV/DL = -70.9628 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 240000 TIME(PS) = 500.000 TEMP(K) = 294.22 PRESS = 0.0 - Etot = -15448.4973 EKtot = 3491.1116 EPtot = -18939.6088 - BOND = 25.6278 ANGLE = 20.2225 DIHED = 31.7583 - 1-4 NB = 14.1143 1-4 EEL = -690.1842 VDWAALS = 2808.8171 - EELEC = -21149.9645 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60535.9283 - Density = 0.9800 - DV/DL = -70.9628 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 241000 TIME(PS) = 502.000 TEMP(K) = 291.15 PRESS = 0.0 - Etot = -15532.5601 EKtot = 3454.6047 EPtot = -18987.1648 - BOND = 18.4913 ANGLE = 24.7706 DIHED = 24.2946 - 1-4 NB = 16.2236 1-4 EEL = -693.7614 VDWAALS = 2708.3123 - EELEC = -21085.4958 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60244.2908 - Density = 0.9847 - DV/DL = -75.3881 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 241000 TIME(PS) = 502.000 TEMP(K) = 291.15 PRESS = 0.0 - Etot = -15532.5601 EKtot = 3454.6047 EPtot = -18987.1648 - BOND = 18.4913 ANGLE = 24.7706 DIHED = 24.2946 - 1-4 NB = 16.2236 1-4 EEL = -693.7614 VDWAALS = 2708.3123 - EELEC = -21085.4958 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60244.2908 - Density = 0.9847 - DV/DL = -75.3881 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 242000 TIME(PS) = 504.000 TEMP(K) = 299.41 PRESS = 0.0 - Etot = -15522.1861 EKtot = 3552.6626 EPtot = -19074.8487 - BOND = 18.9460 ANGLE = 28.9954 DIHED = 25.6263 - 1-4 NB = 15.7112 1-4 EEL = -685.4356 VDWAALS = 2765.1056 - EELEC = -21243.7976 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60123.6758 - Density = 0.9867 - DV/DL = -70.0508 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 242000 TIME(PS) = 504.000 TEMP(K) = 299.41 PRESS = 0.0 - Etot = -15522.1861 EKtot = 3552.6626 EPtot = -19074.8487 - BOND = 18.9460 ANGLE = 28.9954 DIHED = 25.6263 - 1-4 NB = 15.7112 1-4 EEL = -685.4356 VDWAALS = 2765.1056 - EELEC = -21243.7976 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60123.6758 - Density = 0.9867 - DV/DL = -70.0508 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 243000 TIME(PS) = 506.000 TEMP(K) = 294.58 PRESS = 0.0 - Etot = -15466.3636 EKtot = 3495.3716 EPtot = -18961.7352 - BOND = 16.5473 ANGLE = 22.9676 DIHED = 24.4841 - 1-4 NB = 14.2635 1-4 EEL = -694.3227 VDWAALS = 2780.9182 - EELEC = -21126.5933 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60523.1038 - Density = 0.9802 - DV/DL = -79.6457 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 243000 TIME(PS) = 506.000 TEMP(K) = 294.58 PRESS = 0.0 - Etot = -15466.3636 EKtot = 3495.3716 EPtot = -18961.7352 - BOND = 16.5473 ANGLE = 22.9676 DIHED = 24.4841 - 1-4 NB = 14.2635 1-4 EEL = -694.3227 VDWAALS = 2780.9182 - EELEC = -21126.5933 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60523.1038 - Density = 0.9802 - DV/DL = -79.6457 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 244000 TIME(PS) = 508.000 TEMP(K) = 293.18 PRESS = 0.0 - Etot = -15614.9492 EKtot = 3478.7810 EPtot = -19093.7302 - BOND = 18.9884 ANGLE = 25.9380 DIHED = 26.2507 - 1-4 NB = 16.0075 1-4 EEL = -685.7823 VDWAALS = 2838.6467 - EELEC = -21333.7792 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60177.2147 - Density = 0.9858 - DV/DL = -71.2061 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 244000 TIME(PS) = 508.000 TEMP(K) = 293.18 PRESS = 0.0 - Etot = -15614.9492 EKtot = 3478.7810 EPtot = -19093.7302 - BOND = 18.9884 ANGLE = 25.9380 DIHED = 26.2507 - 1-4 NB = 16.0075 1-4 EEL = -685.7823 VDWAALS = 2838.6467 - EELEC = -21333.7792 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60177.2147 - Density = 0.9858 - DV/DL = -71.2061 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 245000 TIME(PS) = 510.000 TEMP(K) = 298.36 PRESS = 0.0 - Etot = -15476.2317 EKtot = 3540.1765 EPtot = -19016.4082 - BOND = 15.4729 ANGLE = 33.6445 DIHED = 22.7710 - 1-4 NB = 17.5901 1-4 EEL = -686.7020 VDWAALS = 2766.1248 - EELEC = -21185.3096 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60194.9902 - Density = 0.9855 - DV/DL = -75.8980 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 245000 TIME(PS) = 510.000 TEMP(K) = 298.36 PRESS = 0.0 - Etot = -15476.2317 EKtot = 3540.1765 EPtot = -19016.4082 - BOND = 15.4729 ANGLE = 33.6445 DIHED = 22.7710 - 1-4 NB = 17.5901 1-4 EEL = -686.7020 VDWAALS = 2766.1248 - EELEC = -21185.3096 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60194.9902 - Density = 0.9855 - DV/DL = -75.8980 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 246000 TIME(PS) = 512.000 TEMP(K) = 298.47 PRESS = 0.0 - Etot = -15391.9949 EKtot = 3541.5120 EPtot = -18933.5068 - BOND = 19.6835 ANGLE = 30.5717 DIHED = 28.4042 - 1-4 NB = 16.5956 1-4 EEL = -694.2259 VDWAALS = 2774.4095 - EELEC = -21108.9454 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60525.8939 - Density = 0.9801 - DV/DL = -70.7174 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 246000 TIME(PS) = 512.000 TEMP(K) = 298.47 PRESS = 0.0 - Etot = -15391.9949 EKtot = 3541.5120 EPtot = -18933.5068 - BOND = 19.6835 ANGLE = 30.5717 DIHED = 28.4042 - 1-4 NB = 16.5956 1-4 EEL = -694.2259 VDWAALS = 2774.4095 - EELEC = -21108.9454 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60525.8939 - Density = 0.9801 - DV/DL = -70.7174 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 247000 TIME(PS) = 514.000 TEMP(K) = 299.50 PRESS = 0.0 - Etot = -15615.4665 EKtot = 3553.7371 EPtot = -19169.2035 - BOND = 25.0682 ANGLE = 34.5138 DIHED = 25.7746 - 1-4 NB = 16.9327 1-4 EEL = -693.6873 VDWAALS = 2886.6149 - EELEC = -21464.4203 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59292.0870 - Density = 1.0005 - DV/DL = -74.3653 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 247000 TIME(PS) = 514.000 TEMP(K) = 299.50 PRESS = 0.0 - Etot = -15615.4665 EKtot = 3553.7371 EPtot = -19169.2035 - BOND = 25.0682 ANGLE = 34.5138 DIHED = 25.7746 - 1-4 NB = 16.9327 1-4 EEL = -693.6873 VDWAALS = 2886.6149 - EELEC = -21464.4203 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59292.0870 - Density = 1.0005 - DV/DL = -74.3653 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 248000 TIME(PS) = 516.000 TEMP(K) = 292.13 PRESS = 0.0 - Etot = -15707.9995 EKtot = 3466.2544 EPtot = -19174.2539 - BOND = 31.3033 ANGLE = 21.2785 DIHED = 23.5805 - 1-4 NB = 18.0545 1-4 EEL = -694.6917 VDWAALS = 2918.9678 - EELEC = -21492.7466 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59269.1846 - Density = 1.0009 - DV/DL = -76.2519 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 248000 TIME(PS) = 516.000 TEMP(K) = 292.13 PRESS = 0.0 - Etot = -15707.9995 EKtot = 3466.2544 EPtot = -19174.2539 - BOND = 31.3033 ANGLE = 21.2785 DIHED = 23.5805 - 1-4 NB = 18.0545 1-4 EEL = -694.6917 VDWAALS = 2918.9678 - EELEC = -21492.7466 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59269.1846 - Density = 1.0009 - DV/DL = -76.2519 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 249000 TIME(PS) = 518.000 TEMP(K) = 291.78 PRESS = 0.0 - Etot = -15703.0849 EKtot = 3462.1562 EPtot = -19165.2411 - BOND = 25.4905 ANGLE = 22.9108 DIHED = 24.4604 - 1-4 NB = 16.5103 1-4 EEL = -690.5080 VDWAALS = 2815.3721 - EELEC = -21379.4773 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59683.1910 - Density = 0.9940 - DV/DL = -75.7254 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 249000 TIME(PS) = 518.000 TEMP(K) = 291.78 PRESS = 0.0 - Etot = -15703.0849 EKtot = 3462.1562 EPtot = -19165.2411 - BOND = 25.4905 ANGLE = 22.9108 DIHED = 24.4604 - 1-4 NB = 16.5103 1-4 EEL = -690.5080 VDWAALS = 2815.3721 - EELEC = -21379.4773 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59683.1910 - Density = 0.9940 - DV/DL = -75.7254 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 297.03 PRESS = 0.0 - Etot = -15570.7810 EKtot = 3524.4465 EPtot = -19095.2275 - BOND = 22.4338 ANGLE = 25.2081 DIHED = 21.4764 - 1-4 NB = 16.5774 1-4 EEL = -693.3459 VDWAALS = 2862.1118 - EELEC = -21349.6890 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59871.8770 - Density = 0.9908 - DV/DL = -67.9680 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 297.03 PRESS = 0.0 - Etot = -15570.7810 EKtot = 3524.4465 EPtot = -19095.2275 - BOND = 22.4338 ANGLE = 25.2081 DIHED = 21.4764 - 1-4 NB = 16.5774 1-4 EEL = -693.3459 VDWAALS = 2862.1118 - EELEC = -21349.6890 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59871.8770 - Density = 0.9908 - DV/DL = -67.9680 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 297.27 PRESS = 0.0 - Etot = -15554.4976 EKtot = 3527.2824 EPtot = -19081.7801 - BOND = 21.1238 ANGLE = 24.2972 DIHED = 22.3983 - 1-4 NB = 15.7896 1-4 EEL = -690.8257 VDWAALS = 2783.5373 - EELEC = -21258.1007 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.5827 - Density = 0.9879 - DV/DL = -73.4490 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.79 PRESS = 0.0 - Etot = 81.7052 EKtot = 45.0187 EPtot = 68.5207 - BOND = 3.9832 ANGLE = 3.9725 DIHED = 3.8824 - 1-4 NB = 1.4743 1-4 EEL = 4.4605 VDWAALS = 68.8105 - EELEC = 108.5526 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 365.4481 - Density = 0.0060 - DV/DL = 4.5200 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 297.27 PRESS = 0.0 - Etot = -15554.4976 EKtot = 3527.2824 EPtot = -19081.7801 - BOND = 21.1238 ANGLE = 24.2972 DIHED = 22.3983 - 1-4 NB = 15.7896 1-4 EEL = -690.8257 VDWAALS = 2783.5373 - EELEC = -21258.1007 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.5827 - Density = 0.9879 - DV/DL = -73.4490 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.79 PRESS = 0.0 - Etot = 81.7052 EKtot = 45.0187 EPtot = 68.5207 - BOND = 3.9832 ANGLE = 3.9725 DIHED = 3.8824 - 1-4 NB = 1.4743 1-4 EEL = 4.4605 VDWAALS = 68.8105 - EELEC = 108.5526 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 365.4481 - Density = 0.0060 - DV/DL = 4.5200 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.79 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -72.7137 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -72.7137 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 251000 TIME(PS) = 522.000 TEMP(K) = 298.29 PRESS = 0.0 - Etot = -15541.1025 EKtot = 3539.3652 EPtot = -19080.4678 - BOND = 20.7944 ANGLE = 25.8049 DIHED = 20.2467 - 1-4 NB = 14.5554 1-4 EEL = -686.2116 VDWAALS = 2774.8978 - EELEC = -21250.5555 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60021.6839 - Density = 0.9884 - DV/DL = -78.1791 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 251000 TIME(PS) = 522.000 TEMP(K) = 298.29 PRESS = 0.0 - Etot = -15541.1025 EKtot = 3539.3652 EPtot = -19080.4678 - BOND = 20.7944 ANGLE = 25.8049 DIHED = 20.2467 - 1-4 NB = 14.5554 1-4 EEL = -686.2116 VDWAALS = 2774.8978 - EELEC = -21250.5555 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60021.6839 - Density = 0.9884 - DV/DL = -78.1791 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 252000 TIME(PS) = 524.000 TEMP(K) = 300.39 PRESS = 0.0 - Etot = -15553.9554 EKtot = 3564.3008 EPtot = -19118.2562 - BOND = 23.4044 ANGLE = 22.0968 DIHED = 20.3132 - 1-4 NB = 16.5641 1-4 EEL = -697.0695 VDWAALS = 2778.2494 - EELEC = -21281.8148 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59929.4349 - Density = 0.9899 - DV/DL = -77.2124 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 252000 TIME(PS) = 524.000 TEMP(K) = 300.39 PRESS = 0.0 - Etot = -15553.9554 EKtot = 3564.3008 EPtot = -19118.2562 - BOND = 23.4044 ANGLE = 22.0968 DIHED = 20.3132 - 1-4 NB = 16.5641 1-4 EEL = -697.0695 VDWAALS = 2778.2494 - EELEC = -21281.8148 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59929.4349 - Density = 0.9899 - DV/DL = -77.2124 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 253000 TIME(PS) = 526.000 TEMP(K) = 298.28 PRESS = 0.0 - Etot = -15511.5595 EKtot = 3539.2246 EPtot = -19050.7841 - BOND = 25.0040 ANGLE = 25.6637 DIHED = 12.6583 - 1-4 NB = 15.1463 1-4 EEL = -688.0301 VDWAALS = 2801.0601 - EELEC = -21242.2865 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59680.4663 - Density = 0.9940 - DV/DL = -79.2314 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 253000 TIME(PS) = 526.000 TEMP(K) = 298.28 PRESS = 0.0 - Etot = -15511.5595 EKtot = 3539.2246 EPtot = -19050.7841 - BOND = 25.0040 ANGLE = 25.6637 DIHED = 12.6583 - 1-4 NB = 15.1463 1-4 EEL = -688.0301 VDWAALS = 2801.0601 - EELEC = -21242.2865 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59680.4663 - Density = 0.9940 - DV/DL = -79.2314 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 254000 TIME(PS) = 528.000 TEMP(K) = 296.40 PRESS = 0.0 - Etot = -15515.8137 EKtot = 3516.9702 EPtot = -19032.7840 - BOND = 29.4808 ANGLE = 28.7584 DIHED = 24.5368 - 1-4 NB = 13.9998 1-4 EEL = -688.6960 VDWAALS = 2693.2455 - EELEC = -21134.1094 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59722.6443 - Density = 0.9933 - DV/DL = -82.6768 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 254000 TIME(PS) = 528.000 TEMP(K) = 296.40 PRESS = 0.0 - Etot = -15515.8137 EKtot = 3516.9702 EPtot = -19032.7840 - BOND = 29.4808 ANGLE = 28.7584 DIHED = 24.5368 - 1-4 NB = 13.9998 1-4 EEL = -688.6960 VDWAALS = 2693.2455 - EELEC = -21134.1094 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59722.6443 - Density = 0.9933 - DV/DL = -82.6768 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 255000 TIME(PS) = 530.000 TEMP(K) = 305.62 PRESS = 0.0 - Etot = -15497.9544 EKtot = 3626.3188 EPtot = -19124.2733 - BOND = 20.0906 ANGLE = 27.5603 DIHED = 23.6014 - 1-4 NB = 15.1316 1-4 EEL = -684.8418 VDWAALS = 2723.4849 - EELEC = -21249.3003 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60329.6777 - Density = 0.9833 - DV/DL = -70.9842 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 255000 TIME(PS) = 530.000 TEMP(K) = 305.62 PRESS = 0.0 - Etot = -15497.9544 EKtot = 3626.3188 EPtot = -19124.2733 - BOND = 20.0906 ANGLE = 27.5603 DIHED = 23.6014 - 1-4 NB = 15.1316 1-4 EEL = -684.8418 VDWAALS = 2723.4849 - EELEC = -21249.3003 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60329.6777 - Density = 0.9833 - DV/DL = -70.9842 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 256000 TIME(PS) = 532.000 TEMP(K) = 297.94 PRESS = 0.0 - Etot = -15478.9083 EKtot = 3535.1982 EPtot = -19014.1065 - BOND = 13.7378 ANGLE = 24.7410 DIHED = 25.4773 - 1-4 NB = 13.2213 1-4 EEL = -688.8968 VDWAALS = 2778.0523 - EELEC = -21180.4393 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.5128 - Density = 0.9888 - DV/DL = -83.0318 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 256000 TIME(PS) = 532.000 TEMP(K) = 297.94 PRESS = 0.0 - Etot = -15478.9083 EKtot = 3535.1982 EPtot = -19014.1065 - BOND = 13.7378 ANGLE = 24.7410 DIHED = 25.4773 - 1-4 NB = 13.2213 1-4 EEL = -688.8968 VDWAALS = 2778.0523 - EELEC = -21180.4393 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.5128 - Density = 0.9888 - DV/DL = -83.0318 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 257000 TIME(PS) = 534.000 TEMP(K) = 297.01 PRESS = 0.0 - Etot = -15579.6566 EKtot = 3524.1719 EPtot = -19103.8285 - BOND = 32.1255 ANGLE = 18.0810 DIHED = 31.7180 - 1-4 NB = 15.4981 1-4 EEL = -697.2849 VDWAALS = 2816.3869 - EELEC = -21320.3530 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60380.9078 - Density = 0.9825 - DV/DL = -71.5134 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 257000 TIME(PS) = 534.000 TEMP(K) = 297.01 PRESS = 0.0 - Etot = -15579.6566 EKtot = 3524.1719 EPtot = -19103.8285 - BOND = 32.1255 ANGLE = 18.0810 DIHED = 31.7180 - 1-4 NB = 15.4981 1-4 EEL = -697.2849 VDWAALS = 2816.3869 - EELEC = -21320.3530 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60380.9078 - Density = 0.9825 - DV/DL = -71.5134 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 258000 TIME(PS) = 536.000 TEMP(K) = 298.99 PRESS = 0.0 - Etot = -15574.9720 EKtot = 3547.6675 EPtot = -19122.6394 - BOND = 18.5309 ANGLE = 26.6081 DIHED = 24.8004 - 1-4 NB = 15.0839 1-4 EEL = -688.4157 VDWAALS = 2808.9955 - EELEC = -21328.2426 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60260.9802 - Density = 0.9844 - DV/DL = -74.7555 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 258000 TIME(PS) = 536.000 TEMP(K) = 298.99 PRESS = 0.0 - Etot = -15574.9720 EKtot = 3547.6675 EPtot = -19122.6394 - BOND = 18.5309 ANGLE = 26.6081 DIHED = 24.8004 - 1-4 NB = 15.0839 1-4 EEL = -688.4157 VDWAALS = 2808.9955 - EELEC = -21328.2426 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60260.9802 - Density = 0.9844 - DV/DL = -74.7555 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 259000 TIME(PS) = 538.000 TEMP(K) = 295.17 PRESS = 0.0 - Etot = -15579.0186 EKtot = 3502.3098 EPtot = -19081.3284 - BOND = 26.9986 ANGLE = 22.0829 DIHED = 24.1878 - 1-4 NB = 13.7908 1-4 EEL = -695.6971 VDWAALS = 2765.0289 - EELEC = -21237.7203 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60426.7673 - Density = 0.9817 - DV/DL = -72.1071 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 259000 TIME(PS) = 538.000 TEMP(K) = 295.17 PRESS = 0.0 - Etot = -15579.0186 EKtot = 3502.3098 EPtot = -19081.3284 - BOND = 26.9986 ANGLE = 22.0829 DIHED = 24.1878 - 1-4 NB = 13.7908 1-4 EEL = -695.6971 VDWAALS = 2765.0289 - EELEC = -21237.7203 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60426.7673 - Density = 0.9817 - DV/DL = -72.1071 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 260000 TIME(PS) = 540.000 TEMP(K) = 298.54 PRESS = 0.0 - Etot = -15547.4420 EKtot = 3542.3472 EPtot = -19089.7891 - BOND = 13.0107 ANGLE = 20.9616 DIHED = 25.2107 - 1-4 NB = 16.3377 1-4 EEL = -691.1389 VDWAALS = 2751.8450 - EELEC = -21226.0158 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60377.0552 - Density = 0.9825 - DV/DL = -65.6497 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 260000 TIME(PS) = 540.000 TEMP(K) = 298.54 PRESS = 0.0 - Etot = -15547.4420 EKtot = 3542.3472 EPtot = -19089.7891 - BOND = 13.0107 ANGLE = 20.9616 DIHED = 25.2107 - 1-4 NB = 16.3377 1-4 EEL = -691.1389 VDWAALS = 2751.8450 - EELEC = -21226.0158 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60377.0552 - Density = 0.9825 - DV/DL = -65.6497 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 261000 TIME(PS) = 542.000 TEMP(K) = 302.46 PRESS = 0.0 - Etot = -15512.9046 EKtot = 3588.8521 EPtot = -19101.7566 - BOND = 20.8637 ANGLE = 17.8090 DIHED = 27.1573 - 1-4 NB = 12.6803 1-4 EEL = -685.8495 VDWAALS = 2768.8070 - EELEC = -21263.2244 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60254.3879 - Density = 0.9845 - DV/DL = -81.2979 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 261000 TIME(PS) = 542.000 TEMP(K) = 302.46 PRESS = 0.0 - Etot = -15512.9046 EKtot = 3588.8521 EPtot = -19101.7566 - BOND = 20.8637 ANGLE = 17.8090 DIHED = 27.1573 - 1-4 NB = 12.6803 1-4 EEL = -685.8495 VDWAALS = 2768.8070 - EELEC = -21263.2244 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60254.3879 - Density = 0.9845 - DV/DL = -81.2979 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 262000 TIME(PS) = 544.000 TEMP(K) = 293.57 PRESS = 0.0 - Etot = -15447.5989 EKtot = 3483.4133 EPtot = -18931.0122 - BOND = 18.8398 ANGLE = 16.7397 DIHED = 25.8916 - 1-4 NB = 16.3452 1-4 EEL = -696.3958 VDWAALS = 2804.7649 - EELEC = -21117.1976 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60516.6649 - Density = 0.9803 - DV/DL = -74.8816 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 262000 TIME(PS) = 544.000 TEMP(K) = 293.57 PRESS = 0.0 - Etot = -15447.5989 EKtot = 3483.4133 EPtot = -18931.0122 - BOND = 18.8398 ANGLE = 16.7397 DIHED = 25.8916 - 1-4 NB = 16.3452 1-4 EEL = -696.3958 VDWAALS = 2804.7649 - EELEC = -21117.1976 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60516.6649 - Density = 0.9803 - DV/DL = -74.8816 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 263000 TIME(PS) = 546.000 TEMP(K) = 295.45 PRESS = 0.0 - Etot = -15527.8373 EKtot = 3505.6299 EPtot = -19033.4672 - BOND = 21.7060 ANGLE = 19.8406 DIHED = 18.5101 - 1-4 NB = 16.8060 1-4 EEL = -695.2398 VDWAALS = 2724.5479 - EELEC = -21139.6380 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60809.3164 - Density = 0.9756 - DV/DL = -79.0954 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 263000 TIME(PS) = 546.000 TEMP(K) = 295.45 PRESS = 0.0 - Etot = -15527.8373 EKtot = 3505.6299 EPtot = -19033.4672 - BOND = 21.7060 ANGLE = 19.8406 DIHED = 18.5101 - 1-4 NB = 16.8060 1-4 EEL = -695.2398 VDWAALS = 2724.5479 - EELEC = -21139.6380 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60809.3164 - Density = 0.9756 - DV/DL = -79.0954 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 264000 TIME(PS) = 548.000 TEMP(K) = 294.38 PRESS = 0.0 - Etot = -15603.4347 EKtot = 3493.0186 EPtot = -19096.4533 - BOND = 17.2005 ANGLE = 18.0473 DIHED = 21.9171 - 1-4 NB = 17.7923 1-4 EEL = -695.1783 VDWAALS = 2757.2339 - EELEC = -21233.4660 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60533.8573 - Density = 0.9800 - DV/DL = -72.1318 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 264000 TIME(PS) = 548.000 TEMP(K) = 294.38 PRESS = 0.0 - Etot = -15603.4347 EKtot = 3493.0186 EPtot = -19096.4533 - BOND = 17.2005 ANGLE = 18.0473 DIHED = 21.9171 - 1-4 NB = 17.7923 1-4 EEL = -695.1783 VDWAALS = 2757.2339 - EELEC = -21233.4660 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60533.8573 - Density = 0.9800 - DV/DL = -72.1318 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 265000 TIME(PS) = 550.000 TEMP(K) = 295.23 PRESS = 0.0 - Etot = -15588.2225 EKtot = 3503.0513 EPtot = -19091.2738 - BOND = 16.4864 ANGLE = 20.9020 DIHED = 24.1994 - 1-4 NB = 17.0245 1-4 EEL = -696.2637 VDWAALS = 2808.8746 - EELEC = -21282.4968 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60412.3024 - Density = 0.9820 - DV/DL = -71.5497 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 265000 TIME(PS) = 550.000 TEMP(K) = 295.23 PRESS = 0.0 - Etot = -15588.2225 EKtot = 3503.0513 EPtot = -19091.2738 - BOND = 16.4864 ANGLE = 20.9020 DIHED = 24.1994 - 1-4 NB = 17.0245 1-4 EEL = -696.2637 VDWAALS = 2808.8746 - EELEC = -21282.4968 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60412.3024 - Density = 0.9820 - DV/DL = -71.5497 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 266000 TIME(PS) = 552.000 TEMP(K) = 301.65 PRESS = 0.0 - Etot = -15390.8811 EKtot = 3579.1973 EPtot = -18970.0784 - BOND = 23.9324 ANGLE = 19.1911 DIHED = 15.8773 - 1-4 NB = 16.1342 1-4 EEL = -689.4318 VDWAALS = 2763.0420 - EELEC = -21118.8237 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60739.7147 - Density = 0.9767 - DV/DL = -73.4854 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 266000 TIME(PS) = 552.000 TEMP(K) = 301.65 PRESS = 0.0 - Etot = -15390.8811 EKtot = 3579.1973 EPtot = -18970.0784 - BOND = 23.9324 ANGLE = 19.1911 DIHED = 15.8773 - 1-4 NB = 16.1342 1-4 EEL = -689.4318 VDWAALS = 2763.0420 - EELEC = -21118.8237 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60739.7147 - Density = 0.9767 - DV/DL = -73.4854 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 267000 TIME(PS) = 554.000 TEMP(K) = 296.57 PRESS = 0.0 - Etot = -15575.2418 EKtot = 3519.0059 EPtot = -19094.2477 - BOND = 25.3510 ANGLE = 19.8867 DIHED = 20.5508 - 1-4 NB = 15.9404 1-4 EEL = -695.7582 VDWAALS = 2901.1316 - EELEC = -21381.3499 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60071.5492 - Density = 0.9875 - DV/DL = -82.5003 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 267000 TIME(PS) = 554.000 TEMP(K) = 296.57 PRESS = 0.0 - Etot = -15575.2418 EKtot = 3519.0059 EPtot = -19094.2477 - BOND = 25.3510 ANGLE = 19.8867 DIHED = 20.5508 - 1-4 NB = 15.9404 1-4 EEL = -695.7582 VDWAALS = 2901.1316 - EELEC = -21381.3499 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60071.5492 - Density = 0.9875 - DV/DL = -82.5003 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 268000 TIME(PS) = 556.000 TEMP(K) = 294.04 PRESS = 0.0 - Etot = -15596.0819 EKtot = 3488.9006 EPtot = -19084.9825 - BOND = 18.4474 ANGLE = 24.0705 DIHED = 31.9184 - 1-4 NB = 13.4423 1-4 EEL = -687.1405 VDWAALS = 2861.0151 - EELEC = -21346.7358 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60346.7497 - Density = 0.9830 - DV/DL = -65.9324 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 268000 TIME(PS) = 556.000 TEMP(K) = 294.04 PRESS = 0.0 - Etot = -15596.0819 EKtot = 3488.9006 EPtot = -19084.9825 - BOND = 18.4474 ANGLE = 24.0705 DIHED = 31.9184 - 1-4 NB = 13.4423 1-4 EEL = -687.1405 VDWAALS = 2861.0151 - EELEC = -21346.7358 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60346.7497 - Density = 0.9830 - DV/DL = -65.9324 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 269000 TIME(PS) = 558.000 TEMP(K) = 301.10 PRESS = 0.0 - Etot = -15413.4119 EKtot = 3572.7302 EPtot = -18986.1422 - BOND = 20.2782 ANGLE = 27.8383 DIHED = 24.3157 - 1-4 NB = 15.3925 1-4 EEL = -693.2810 VDWAALS = 2666.2319 - EELEC = -21046.9177 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60221.3478 - Density = 0.9851 - DV/DL = -74.4656 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 269000 TIME(PS) = 558.000 TEMP(K) = 301.10 PRESS = 0.0 - Etot = -15413.4119 EKtot = 3572.7302 EPtot = -18986.1422 - BOND = 20.2782 ANGLE = 27.8383 DIHED = 24.3157 - 1-4 NB = 15.3925 1-4 EEL = -693.2810 VDWAALS = 2666.2319 - EELEC = -21046.9177 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60221.3478 - Density = 0.9851 - DV/DL = -74.4656 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 270000 TIME(PS) = 560.000 TEMP(K) = 296.98 PRESS = 0.0 - Etot = -15548.5960 EKtot = 3523.8342 EPtot = -19072.4302 - BOND = 17.2417 ANGLE = 26.6682 DIHED = 19.5695 - 1-4 NB = 13.4046 1-4 EEL = -690.8044 VDWAALS = 2724.6581 - EELEC = -21183.1678 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60423.5223 - Density = 0.9818 - DV/DL = -74.5062 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 270000 TIME(PS) = 560.000 TEMP(K) = 296.98 PRESS = 0.0 - Etot = -15548.5960 EKtot = 3523.8342 EPtot = -19072.4302 - BOND = 17.2417 ANGLE = 26.6682 DIHED = 19.5695 - 1-4 NB = 13.4046 1-4 EEL = -690.8044 VDWAALS = 2724.6581 - EELEC = -21183.1678 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60423.5223 - Density = 0.9818 - DV/DL = -74.5062 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 271000 TIME(PS) = 562.000 TEMP(K) = 298.47 PRESS = 0.0 - Etot = -15666.8678 EKtot = 3541.4478 EPtot = -19208.3155 - BOND = 27.1939 ANGLE = 24.6904 DIHED = 18.8153 - 1-4 NB = 17.1430 1-4 EEL = -690.7362 VDWAALS = 2761.9646 - EELEC = -21367.3864 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60036.7289 - Density = 0.9881 - DV/DL = -66.5153 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 271000 TIME(PS) = 562.000 TEMP(K) = 298.47 PRESS = 0.0 - Etot = -15666.8678 EKtot = 3541.4478 EPtot = -19208.3155 - BOND = 27.1939 ANGLE = 24.6904 DIHED = 18.8153 - 1-4 NB = 17.1430 1-4 EEL = -690.7362 VDWAALS = 2761.9646 - EELEC = -21367.3864 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60036.7289 - Density = 0.9881 - DV/DL = -66.5153 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 272000 TIME(PS) = 564.000 TEMP(K) = 295.86 PRESS = 0.0 - Etot = -15592.1311 EKtot = 3510.5127 EPtot = -19102.6438 - BOND = 28.1575 ANGLE = 25.1640 DIHED = 21.9691 - 1-4 NB = 13.0119 1-4 EEL = -688.6002 VDWAALS = 2786.9141 - EELEC = -21289.2601 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59844.2448 - Density = 0.9913 - DV/DL = -71.7831 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 272000 TIME(PS) = 564.000 TEMP(K) = 295.86 PRESS = 0.0 - Etot = -15592.1311 EKtot = 3510.5127 EPtot = -19102.6438 - BOND = 28.1575 ANGLE = 25.1640 DIHED = 21.9691 - 1-4 NB = 13.0119 1-4 EEL = -688.6002 VDWAALS = 2786.9141 - EELEC = -21289.2601 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59844.2448 - Density = 0.9913 - DV/DL = -71.7831 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 273000 TIME(PS) = 566.000 TEMP(K) = 301.77 PRESS = 0.0 - Etot = -15545.6993 EKtot = 3580.6680 EPtot = -19126.3673 - BOND = 24.2185 ANGLE = 22.6705 DIHED = 21.0165 - 1-4 NB = 18.1798 1-4 EEL = -694.4642 VDWAALS = 2762.5746 - EELEC = -21280.5629 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59188.8548 - Density = 1.0023 - DV/DL = -75.8593 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 273000 TIME(PS) = 566.000 TEMP(K) = 301.77 PRESS = 0.0 - Etot = -15545.6993 EKtot = 3580.6680 EPtot = -19126.3673 - BOND = 24.2185 ANGLE = 22.6705 DIHED = 21.0165 - 1-4 NB = 18.1798 1-4 EEL = -694.4642 VDWAALS = 2762.5746 - EELEC = -21280.5629 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59188.8548 - Density = 1.0023 - DV/DL = -75.8593 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 274000 TIME(PS) = 568.000 TEMP(K) = 293.63 PRESS = 0.0 - Etot = -15632.8112 EKtot = 3484.0449 EPtot = -19116.8561 - BOND = 29.1436 ANGLE = 29.2279 DIHED = 25.0496 - 1-4 NB = 20.5350 1-4 EEL = -696.1674 VDWAALS = 2860.8547 - EELEC = -21385.4997 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59728.2758 - Density = 0.9932 - DV/DL = -64.8908 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 274000 TIME(PS) = 568.000 TEMP(K) = 293.63 PRESS = 0.0 - Etot = -15632.8112 EKtot = 3484.0449 EPtot = -19116.8561 - BOND = 29.1436 ANGLE = 29.2279 DIHED = 25.0496 - 1-4 NB = 20.5350 1-4 EEL = -696.1674 VDWAALS = 2860.8547 - EELEC = -21385.4997 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59728.2758 - Density = 0.9932 - DV/DL = -64.8908 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 275000 TIME(PS) = 570.000 TEMP(K) = 299.33 PRESS = 0.0 - Etot = -15525.6455 EKtot = 3551.7114 EPtot = -19077.3569 - BOND = 25.5421 ANGLE = 25.0617 DIHED = 21.2632 - 1-4 NB = 16.1486 1-4 EEL = -687.8786 VDWAALS = 2770.6977 - EELEC = -21248.1917 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59600.1632 - Density = 0.9954 - DV/DL = -78.6735 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 275000 TIME(PS) = 570.000 TEMP(K) = 299.33 PRESS = 0.0 - Etot = -15525.6455 EKtot = 3551.7114 EPtot = -19077.3569 - BOND = 25.5421 ANGLE = 25.0617 DIHED = 21.2632 - 1-4 NB = 16.1486 1-4 EEL = -687.8786 VDWAALS = 2770.6977 - EELEC = -21248.1917 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59600.1632 - Density = 0.9954 - DV/DL = -78.6735 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 276000 TIME(PS) = 572.000 TEMP(K) = 294.02 PRESS = 0.0 - Etot = -15573.1941 EKtot = 3488.6951 EPtot = -19061.8891 - BOND = 22.2452 ANGLE = 16.9197 DIHED = 17.9308 - 1-4 NB = 19.4568 1-4 EEL = -692.4485 VDWAALS = 2898.5151 - EELEC = -21344.5083 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59859.5191 - Density = 0.9910 - DV/DL = -74.4621 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 276000 TIME(PS) = 572.000 TEMP(K) = 294.02 PRESS = 0.0 - Etot = -15573.1941 EKtot = 3488.6951 EPtot = -19061.8891 - BOND = 22.2452 ANGLE = 16.9197 DIHED = 17.9308 - 1-4 NB = 19.4568 1-4 EEL = -692.4485 VDWAALS = 2898.5151 - EELEC = -21344.5083 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59859.5191 - Density = 0.9910 - DV/DL = -74.4621 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 277000 TIME(PS) = 574.000 TEMP(K) = 301.93 PRESS = 0.0 - Etot = -15489.2649 EKtot = 3582.5198 EPtot = -19071.7847 - BOND = 19.8808 ANGLE = 19.0036 DIHED = 26.7313 - 1-4 NB = 14.4350 1-4 EEL = -693.7995 VDWAALS = 2885.5488 - EELEC = -21343.5846 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60436.5639 - Density = 0.9816 - DV/DL = -82.1139 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 277000 TIME(PS) = 574.000 TEMP(K) = 301.93 PRESS = 0.0 - Etot = -15489.2649 EKtot = 3582.5198 EPtot = -19071.7847 - BOND = 19.8808 ANGLE = 19.0036 DIHED = 26.7313 - 1-4 NB = 14.4350 1-4 EEL = -693.7995 VDWAALS = 2885.5488 - EELEC = -21343.5846 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60436.5639 - Density = 0.9816 - DV/DL = -82.1139 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 278000 TIME(PS) = 576.000 TEMP(K) = 299.56 PRESS = 0.0 - Etot = -15586.6380 EKtot = 3554.4326 EPtot = -19141.0707 - BOND = 13.9237 ANGLE = 22.5661 DIHED = 27.8404 - 1-4 NB = 14.2472 1-4 EEL = -687.1576 VDWAALS = 2840.2751 - EELEC = -21372.7655 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60407.4640 - Density = 0.9821 - DV/DL = -70.4065 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 278000 TIME(PS) = 576.000 TEMP(K) = 299.56 PRESS = 0.0 - Etot = -15586.6380 EKtot = 3554.4326 EPtot = -19141.0707 - BOND = 13.9237 ANGLE = 22.5661 DIHED = 27.8404 - 1-4 NB = 14.2472 1-4 EEL = -687.1576 VDWAALS = 2840.2751 - EELEC = -21372.7655 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60407.4640 - Density = 0.9821 - DV/DL = -70.4065 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 279000 TIME(PS) = 578.000 TEMP(K) = 298.57 PRESS = 0.0 - Etot = -15580.2249 EKtot = 3542.7166 EPtot = -19122.9414 - BOND = 16.4602 ANGLE = 17.1793 DIHED = 25.3384 - 1-4 NB = 16.1166 1-4 EEL = -691.1268 VDWAALS = 2796.4588 - EELEC = -21303.3679 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60738.2230 - Density = 0.9767 - DV/DL = -78.1226 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 279000 TIME(PS) = 578.000 TEMP(K) = 298.57 PRESS = 0.0 - Etot = -15580.2249 EKtot = 3542.7166 EPtot = -19122.9414 - BOND = 16.4602 ANGLE = 17.1793 DIHED = 25.3384 - 1-4 NB = 16.1166 1-4 EEL = -691.1268 VDWAALS = 2796.4588 - EELEC = -21303.3679 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60738.2230 - Density = 0.9767 - DV/DL = -78.1226 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 280000 TIME(PS) = 580.000 TEMP(K) = 289.51 PRESS = 0.0 - Etot = -15626.8058 EKtot = 3435.1582 EPtot = -19061.9640 - BOND = 28.3402 ANGLE = 16.3880 DIHED = 20.6998 - 1-4 NB = 12.8296 1-4 EEL = -685.8438 VDWAALS = 2717.6838 - EELEC = -21172.0616 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60559.3316 - Density = 0.9796 - DV/DL = -72.3460 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 280000 TIME(PS) = 580.000 TEMP(K) = 289.51 PRESS = 0.0 - Etot = -15626.8058 EKtot = 3435.1582 EPtot = -19061.9640 - BOND = 28.3402 ANGLE = 16.3880 DIHED = 20.6998 - 1-4 NB = 12.8296 1-4 EEL = -685.8438 VDWAALS = 2717.6838 - EELEC = -21172.0616 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60559.3316 - Density = 0.9796 - DV/DL = -72.3460 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 281000 TIME(PS) = 582.000 TEMP(K) = 297.78 PRESS = 0.0 - Etot = -15563.4369 EKtot = 3533.3367 EPtot = -19096.7736 - BOND = 17.3613 ANGLE = 20.0222 DIHED = 23.8858 - 1-4 NB = 16.5152 1-4 EEL = -691.9524 VDWAALS = 2715.7067 - EELEC = -21198.3124 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60463.5026 - Density = 0.9811 - DV/DL = -79.7080 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 281000 TIME(PS) = 582.000 TEMP(K) = 297.78 PRESS = 0.0 - Etot = -15563.4369 EKtot = 3533.3367 EPtot = -19096.7736 - BOND = 17.3613 ANGLE = 20.0222 DIHED = 23.8858 - 1-4 NB = 16.5152 1-4 EEL = -691.9524 VDWAALS = 2715.7067 - EELEC = -21198.3124 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60463.5026 - Density = 0.9811 - DV/DL = -79.7080 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 282000 TIME(PS) = 584.000 TEMP(K) = 290.60 PRESS = 0.0 - Etot = -15570.7749 EKtot = 3448.0737 EPtot = -19018.8487 - BOND = 18.2395 ANGLE = 30.6729 DIHED = 22.3860 - 1-4 NB = 13.9999 1-4 EEL = -693.4139 VDWAALS = 2870.7655 - EELEC = -21281.4986 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60188.1916 - Density = 0.9856 - DV/DL = -68.9784 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 282000 TIME(PS) = 584.000 TEMP(K) = 290.60 PRESS = 0.0 - Etot = -15570.7749 EKtot = 3448.0737 EPtot = -19018.8487 - BOND = 18.2395 ANGLE = 30.6729 DIHED = 22.3860 - 1-4 NB = 13.9999 1-4 EEL = -693.4139 VDWAALS = 2870.7655 - EELEC = -21281.4986 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60188.1916 - Density = 0.9856 - DV/DL = -68.9784 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 283000 TIME(PS) = 586.000 TEMP(K) = 299.23 PRESS = 0.0 - Etot = -15389.3714 EKtot = 3550.4814 EPtot = -18939.8529 - BOND = 30.4492 ANGLE = 23.4481 DIHED = 26.3124 - 1-4 NB = 15.3921 1-4 EEL = -698.1317 VDWAALS = 2656.2665 - EELEC = -20993.5895 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60488.9306 - Density = 0.9807 - DV/DL = -62.7562 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 283000 TIME(PS) = 586.000 TEMP(K) = 299.23 PRESS = 0.0 - Etot = -15389.3714 EKtot = 3550.4814 EPtot = -18939.8529 - BOND = 30.4492 ANGLE = 23.4481 DIHED = 26.3124 - 1-4 NB = 15.3921 1-4 EEL = -698.1317 VDWAALS = 2656.2665 - EELEC = -20993.5895 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60488.9306 - Density = 0.9807 - DV/DL = -62.7562 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 284000 TIME(PS) = 588.000 TEMP(K) = 300.56 PRESS = 0.0 - Etot = -15510.8829 EKtot = 3566.2917 EPtot = -19077.1747 - BOND = 20.7797 ANGLE = 21.1924 DIHED = 22.1814 - 1-4 NB = 15.0497 1-4 EEL = -690.7035 VDWAALS = 2823.8232 - EELEC = -21289.4976 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60291.2126 - Density = 0.9839 - DV/DL = -77.6555 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 284000 TIME(PS) = 588.000 TEMP(K) = 300.56 PRESS = 0.0 - Etot = -15510.8829 EKtot = 3566.2917 EPtot = -19077.1747 - BOND = 20.7797 ANGLE = 21.1924 DIHED = 22.1814 - 1-4 NB = 15.0497 1-4 EEL = -690.7035 VDWAALS = 2823.8232 - EELEC = -21289.4976 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60291.2126 - Density = 0.9839 - DV/DL = -77.6555 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 285000 TIME(PS) = 590.000 TEMP(K) = 294.13 PRESS = 0.0 - Etot = -15405.0081 EKtot = 3490.0459 EPtot = -18895.0540 - BOND = 20.8202 ANGLE = 27.2721 DIHED = 15.0678 - 1-4 NB = 16.5981 1-4 EEL = -689.2734 VDWAALS = 2768.2566 - EELEC = -21053.7953 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60154.9974 - Density = 0.9862 - DV/DL = -67.1531 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 285000 TIME(PS) = 590.000 TEMP(K) = 294.13 PRESS = 0.0 - Etot = -15405.0081 EKtot = 3490.0459 EPtot = -18895.0540 - BOND = 20.8202 ANGLE = 27.2721 DIHED = 15.0678 - 1-4 NB = 16.5981 1-4 EEL = -689.2734 VDWAALS = 2768.2566 - EELEC = -21053.7953 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60154.9974 - Density = 0.9862 - DV/DL = -67.1531 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 286000 TIME(PS) = 592.000 TEMP(K) = 299.24 PRESS = 0.0 - Etot = -15544.0456 EKtot = 3550.6504 EPtot = -19094.6959 - BOND = 24.7434 ANGLE = 28.7706 DIHED = 17.1708 - 1-4 NB = 15.0057 1-4 EEL = -695.2327 VDWAALS = 2838.6687 - EELEC = -21323.8224 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.6176 - Density = 0.9898 - DV/DL = -70.7240 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 286000 TIME(PS) = 592.000 TEMP(K) = 299.24 PRESS = 0.0 - Etot = -15544.0456 EKtot = 3550.6504 EPtot = -19094.6959 - BOND = 24.7434 ANGLE = 28.7706 DIHED = 17.1708 - 1-4 NB = 15.0057 1-4 EEL = -695.2327 VDWAALS = 2838.6687 - EELEC = -21323.8224 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.6176 - Density = 0.9898 - DV/DL = -70.7240 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 287000 TIME(PS) = 594.000 TEMP(K) = 298.87 PRESS = 0.0 - Etot = -15626.7065 EKtot = 3546.2783 EPtot = -19172.9848 - BOND = 24.0692 ANGLE = 19.9651 DIHED = 16.4732 - 1-4 NB = 13.5051 1-4 EEL = -687.5612 VDWAALS = 2933.4273 - EELEC = -21492.8634 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.4884 - Density = 0.9873 - DV/DL = -78.0915 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 287000 TIME(PS) = 594.000 TEMP(K) = 298.87 PRESS = 0.0 - Etot = -15626.7065 EKtot = 3546.2783 EPtot = -19172.9848 - BOND = 24.0692 ANGLE = 19.9651 DIHED = 16.4732 - 1-4 NB = 13.5051 1-4 EEL = -687.5612 VDWAALS = 2933.4273 - EELEC = -21492.8634 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.4884 - Density = 0.9873 - DV/DL = -78.0915 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 288000 TIME(PS) = 596.000 TEMP(K) = 297.21 PRESS = 0.0 - Etot = -15512.5656 EKtot = 3526.5483 EPtot = -19039.1140 - BOND = 23.8376 ANGLE = 21.4075 DIHED = 20.9018 - 1-4 NB = 16.2382 1-4 EEL = -691.3361 VDWAALS = 2827.2273 - EELEC = -21257.3904 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60489.2116 - Density = 0.9807 - DV/DL = -77.5662 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 288000 TIME(PS) = 596.000 TEMP(K) = 297.21 PRESS = 0.0 - Etot = -15512.5656 EKtot = 3526.5483 EPtot = -19039.1140 - BOND = 23.8376 ANGLE = 21.4075 DIHED = 20.9018 - 1-4 NB = 16.2382 1-4 EEL = -691.3361 VDWAALS = 2827.2273 - EELEC = -21257.3904 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60489.2116 - Density = 0.9807 - DV/DL = -77.5662 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 289000 TIME(PS) = 598.000 TEMP(K) = 291.85 PRESS = 0.0 - Etot = -15595.7059 EKtot = 3462.8940 EPtot = -19058.5999 - BOND = 16.5886 ANGLE = 21.8394 DIHED = 18.3317 - 1-4 NB = 15.5474 1-4 EEL = -687.3925 VDWAALS = 2749.4304 - EELEC = -21192.9449 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60886.6624 - Density = 0.9743 - DV/DL = -75.8148 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 289000 TIME(PS) = 598.000 TEMP(K) = 291.85 PRESS = 0.0 - Etot = -15595.7059 EKtot = 3462.8940 EPtot = -19058.5999 - BOND = 16.5886 ANGLE = 21.8394 DIHED = 18.3317 - 1-4 NB = 15.5474 1-4 EEL = -687.3925 VDWAALS = 2749.4304 - EELEC = -21192.9449 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60886.6624 - Density = 0.9743 - DV/DL = -75.8148 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 290000 TIME(PS) = 600.000 TEMP(K) = 297.78 PRESS = 0.0 - Etot = -15538.9453 EKtot = 3533.3667 EPtot = -19072.3120 - BOND = 20.5419 ANGLE = 20.8974 DIHED = 24.2249 - 1-4 NB = 15.3574 1-4 EEL = -694.2363 VDWAALS = 2698.8172 - EELEC = -21157.9145 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60773.0167 - Density = 0.9761 - DV/DL = -79.8373 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 290000 TIME(PS) = 600.000 TEMP(K) = 297.78 PRESS = 0.0 - Etot = -15538.9453 EKtot = 3533.3667 EPtot = -19072.3120 - BOND = 20.5419 ANGLE = 20.8974 DIHED = 24.2249 - 1-4 NB = 15.3574 1-4 EEL = -694.2363 VDWAALS = 2698.8172 - EELEC = -21157.9145 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60773.0167 - Density = 0.9761 - DV/DL = -79.8373 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 291000 TIME(PS) = 602.000 TEMP(K) = 295.66 PRESS = 0.0 - Etot = -15549.6672 EKtot = 3508.1465 EPtot = -19057.8136 - BOND = 25.7803 ANGLE = 15.9099 DIHED = 20.7678 - 1-4 NB = 15.3342 1-4 EEL = -693.3235 VDWAALS = 2839.8893 - EELEC = -21282.1715 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60767.0418 - Density = 0.9762 - DV/DL = -75.6432 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 291000 TIME(PS) = 602.000 TEMP(K) = 295.66 PRESS = 0.0 - Etot = -15549.6672 EKtot = 3508.1465 EPtot = -19057.8136 - BOND = 25.7803 ANGLE = 15.9099 DIHED = 20.7678 - 1-4 NB = 15.3342 1-4 EEL = -693.3235 VDWAALS = 2839.8893 - EELEC = -21282.1715 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60767.0418 - Density = 0.9762 - DV/DL = -75.6432 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 292000 TIME(PS) = 604.000 TEMP(K) = 291.86 PRESS = 0.0 - Etot = -15694.0252 EKtot = 3463.1165 EPtot = -19157.1417 - BOND = 27.3125 ANGLE = 20.5875 DIHED = 24.4398 - 1-4 NB = 15.7010 1-4 EEL = -688.1741 VDWAALS = 2746.9366 - EELEC = -21303.9450 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59907.7615 - Density = 0.9902 - DV/DL = -73.8273 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 292000 TIME(PS) = 604.000 TEMP(K) = 291.86 PRESS = 0.0 - Etot = -15694.0252 EKtot = 3463.1165 EPtot = -19157.1417 - BOND = 27.3125 ANGLE = 20.5875 DIHED = 24.4398 - 1-4 NB = 15.7010 1-4 EEL = -688.1741 VDWAALS = 2746.9366 - EELEC = -21303.9450 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59907.7615 - Density = 0.9902 - DV/DL = -73.8273 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 293000 TIME(PS) = 606.000 TEMP(K) = 298.77 PRESS = 0.0 - Etot = -15539.7143 EKtot = 3545.0801 EPtot = -19084.7944 - BOND = 29.0061 ANGLE = 28.4910 DIHED = 29.4220 - 1-4 NB = 14.5534 1-4 EEL = -682.5617 VDWAALS = 2849.7867 - EELEC = -21353.4920 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59749.7818 - Density = 0.9929 - DV/DL = -70.4934 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 293000 TIME(PS) = 606.000 TEMP(K) = 298.77 PRESS = 0.0 - Etot = -15539.7148 EKtot = 3545.0796 EPtot = -19084.7944 - BOND = 29.0061 ANGLE = 28.4910 DIHED = 29.4220 - 1-4 NB = 14.5534 1-4 EEL = -682.5617 VDWAALS = 2849.7867 - EELEC = -21353.4920 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59749.7818 - Density = 0.9929 - DV/DL = -70.4934 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 294000 TIME(PS) = 608.000 TEMP(K) = 296.91 PRESS = 0.0 - Etot = -15539.4525 EKtot = 3522.9841 EPtot = -19062.4366 - BOND = 26.5405 ANGLE = 23.5120 DIHED = 25.5312 - 1-4 NB = 16.9694 1-4 EEL = -696.0444 VDWAALS = 2727.3871 - EELEC = -21186.3325 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60094.8164 - Density = 0.9872 - DV/DL = -70.9437 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 294000 TIME(PS) = 608.000 TEMP(K) = 296.91 PRESS = 0.0 - Etot = -15539.4525 EKtot = 3522.9841 EPtot = -19062.4366 - BOND = 26.5405 ANGLE = 23.5120 DIHED = 25.5312 - 1-4 NB = 16.9694 1-4 EEL = -696.0444 VDWAALS = 2727.3871 - EELEC = -21186.3325 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60094.8164 - Density = 0.9872 - DV/DL = -70.9437 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 295000 TIME(PS) = 610.000 TEMP(K) = 293.09 PRESS = 0.0 - Etot = -15608.2526 EKtot = 3477.6709 EPtot = -19085.9235 - BOND = 23.0159 ANGLE = 27.1944 DIHED = 22.3158 - 1-4 NB = 16.3896 1-4 EEL = -694.8522 VDWAALS = 2694.8007 - EELEC = -21174.7877 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60217.1286 - Density = 0.9852 - DV/DL = -74.4437 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 295000 TIME(PS) = 610.000 TEMP(K) = 293.09 PRESS = 0.0 - Etot = -15608.2526 EKtot = 3477.6709 EPtot = -19085.9235 - BOND = 23.0159 ANGLE = 27.1944 DIHED = 22.3158 - 1-4 NB = 16.3896 1-4 EEL = -694.8522 VDWAALS = 2694.8007 - EELEC = -21174.7877 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60217.1286 - Density = 0.9852 - DV/DL = -74.4437 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 296000 TIME(PS) = 612.000 TEMP(K) = 300.41 PRESS = 0.0 - Etot = -15493.5783 EKtot = 3564.4792 EPtot = -19058.0576 - BOND = 18.1268 ANGLE = 21.6404 DIHED = 26.1794 - 1-4 NB = 16.2517 1-4 EEL = -687.6892 VDWAALS = 2713.4096 - EELEC = -21165.9763 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60101.2474 - Density = 0.9871 - DV/DL = -74.5887 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 296000 TIME(PS) = 612.000 TEMP(K) = 300.41 PRESS = 0.0 - Etot = -15493.5783 EKtot = 3564.4792 EPtot = -19058.0576 - BOND = 18.1268 ANGLE = 21.6404 DIHED = 26.1794 - 1-4 NB = 16.2517 1-4 EEL = -687.6892 VDWAALS = 2713.4096 - EELEC = -21165.9763 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60101.2474 - Density = 0.9871 - DV/DL = -74.5887 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 297000 TIME(PS) = 614.000 TEMP(K) = 298.41 PRESS = 0.0 - Etot = -15396.4445 EKtot = 3540.8059 EPtot = -18937.2504 - BOND = 21.7569 ANGLE = 28.2793 DIHED = 28.5821 - 1-4 NB = 15.8592 1-4 EEL = -691.4760 VDWAALS = 2743.1798 - EELEC = -21083.4317 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59851.0348 - Density = 0.9912 - DV/DL = -81.0330 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 297000 TIME(PS) = 614.000 TEMP(K) = 298.41 PRESS = 0.0 - Etot = -15396.4445 EKtot = 3540.8059 EPtot = -18937.2504 - BOND = 21.7569 ANGLE = 28.2793 DIHED = 28.5821 - 1-4 NB = 15.8592 1-4 EEL = -691.4760 VDWAALS = 2743.1798 - EELEC = -21083.4317 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59851.0348 - Density = 0.9912 - DV/DL = -81.0330 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 298000 TIME(PS) = 616.000 TEMP(K) = 294.02 PRESS = 0.0 - Etot = -15532.9558 EKtot = 3488.7136 EPtot = -19021.6695 - BOND = 18.6515 ANGLE = 23.7723 DIHED = 22.4869 - 1-4 NB = 14.2444 1-4 EEL = -687.3607 VDWAALS = 2651.7611 - EELEC = -21065.2249 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60387.2203 - Density = 0.9824 - DV/DL = -70.0277 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 298000 TIME(PS) = 616.000 TEMP(K) = 294.02 PRESS = 0.0 - Etot = -15532.9558 EKtot = 3488.7136 EPtot = -19021.6695 - BOND = 18.6515 ANGLE = 23.7723 DIHED = 22.4869 - 1-4 NB = 14.2444 1-4 EEL = -687.3607 VDWAALS = 2651.7611 - EELEC = -21065.2249 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60387.2203 - Density = 0.9824 - DV/DL = -70.0277 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 299000 TIME(PS) = 618.000 TEMP(K) = 294.27 PRESS = 0.0 - Etot = -15674.8292 EKtot = 3491.7231 EPtot = -19166.5524 - BOND = 21.5778 ANGLE = 21.6615 DIHED = 23.1410 - 1-4 NB = 16.6237 1-4 EEL = -692.8932 VDWAALS = 2834.5510 - EELEC = -21391.2142 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60097.0326 - Density = 0.9871 - DV/DL = -69.1582 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 299000 TIME(PS) = 618.000 TEMP(K) = 294.27 PRESS = 0.0 - Etot = -15674.8292 EKtot = 3491.7231 EPtot = -19166.5524 - BOND = 21.5778 ANGLE = 21.6615 DIHED = 23.1410 - 1-4 NB = 16.6237 1-4 EEL = -692.8932 VDWAALS = 2834.5510 - EELEC = -21391.2142 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60097.0326 - Density = 0.9871 - DV/DL = -69.1582 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 302.60 PRESS = 0.0 - Etot = -15514.5844 EKtot = 3590.4531 EPtot = -19105.0376 - BOND = 28.6450 ANGLE = 23.2143 DIHED = 27.2445 - 1-4 NB = 17.2283 1-4 EEL = -696.2732 VDWAALS = 2870.5267 - EELEC = -21375.6232 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.9219 - Density = 0.9855 - DV/DL = -67.5116 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 302.60 PRESS = 0.0 - Etot = -15514.5844 EKtot = 3590.4531 EPtot = -19105.0376 - BOND = 28.6450 ANGLE = 23.2143 DIHED = 27.2445 - 1-4 NB = 17.2283 1-4 EEL = -696.2732 VDWAALS = 2870.5267 - EELEC = -21375.6232 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.9219 - Density = 0.9855 - DV/DL = -67.5116 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 297.59 PRESS = 0.0 - Etot = -15537.1001 EKtot = 3531.0139 EPtot = -19068.1140 - BOND = 21.3878 ANGLE = 23.5474 DIHED = 22.9877 - 1-4 NB = 15.5282 1-4 EEL = -691.2078 VDWAALS = 2779.0267 - EELEC = -21239.3840 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.0158 - Density = 0.9856 - DV/DL = -73.4590 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.70 PRESS = 0.0 - Etot = 70.7302 EKtot = 43.9606 EPtot = 61.5898 - BOND = 4.0032 ANGLE = 3.9463 DIHED = 4.0768 - 1-4 NB = 1.4763 1-4 EEL = 4.2792 VDWAALS = 67.9317 - EELEC = 103.5167 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 370.0278 - Density = 0.0061 - DV/DL = 4.6961 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 297.59 PRESS = 0.0 - Etot = -15537.1001 EKtot = 3531.0139 EPtot = -19068.1140 - BOND = 21.3878 ANGLE = 23.5474 DIHED = 22.9877 - 1-4 NB = 15.5282 1-4 EEL = -691.2078 VDWAALS = 2779.0267 - EELEC = -21239.3840 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.0158 - Density = 0.9856 - DV/DL = -73.4590 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.70 PRESS = 0.0 - Etot = 70.7302 EKtot = 43.9606 EPtot = 61.5898 - BOND = 4.0032 ANGLE = 3.9463 DIHED = 4.0768 - 1-4 NB = 1.4763 1-4 EEL = 4.2792 VDWAALS = 67.9317 - EELEC = 103.5167 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 370.0278 - Density = 0.0061 - DV/DL = 4.6961 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.70 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -72.7237 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -72.7237 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 301000 TIME(PS) = 622.000 TEMP(K) = 291.44 PRESS = 0.0 - Etot = -15646.3065 EKtot = 3458.0745 EPtot = -19104.3809 - BOND = 15.1262 ANGLE = 17.2011 DIHED = 23.1460 - 1-4 NB = 15.7899 1-4 EEL = -690.9979 VDWAALS = 2946.7870 - EELEC = -21431.4332 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60605.5725 - Density = 0.9788 - DV/DL = -77.3976 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 301000 TIME(PS) = 622.000 TEMP(K) = 291.44 PRESS = 0.0 - Etot = -15646.3065 EKtot = 3458.0745 EPtot = -19104.3809 - BOND = 15.1262 ANGLE = 17.2011 DIHED = 23.1460 - 1-4 NB = 15.7899 1-4 EEL = -690.9979 VDWAALS = 2946.7870 - EELEC = -21431.4332 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60605.5725 - Density = 0.9788 - DV/DL = -77.3976 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 302000 TIME(PS) = 624.000 TEMP(K) = 302.96 PRESS = 0.0 - Etot = -15552.9384 EKtot = 3594.7290 EPtot = -19147.6674 - BOND = 21.8133 ANGLE = 31.0166 DIHED = 14.8101 - 1-4 NB = 15.2995 1-4 EEL = -685.3296 VDWAALS = 2760.6669 - EELEC = -21305.9442 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60605.5725 - Density = 0.9788 - DV/DL = -73.3611 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 302000 TIME(PS) = 624.000 TEMP(K) = 302.96 PRESS = 0.0 - Etot = -15552.9384 EKtot = 3594.7290 EPtot = -19147.6674 - BOND = 21.8133 ANGLE = 31.0166 DIHED = 14.8101 - 1-4 NB = 15.2995 1-4 EEL = -685.3296 VDWAALS = 2760.6669 - EELEC = -21305.9442 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60605.5725 - Density = 0.9788 - DV/DL = -73.3611 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 303000 TIME(PS) = 626.000 TEMP(K) = 295.31 PRESS = 0.0 - Etot = -15621.9483 EKtot = 3503.9653 EPtot = -19125.9137 - BOND = 19.6430 ANGLE = 25.6322 DIHED = 18.4115 - 1-4 NB = 16.0381 1-4 EEL = -690.5050 VDWAALS = 2887.3108 - EELEC = -21402.4442 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60331.0097 - Density = 0.9833 - DV/DL = -76.0602 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 303000 TIME(PS) = 626.000 TEMP(K) = 295.31 PRESS = 0.0 - Etot = -15621.9483 EKtot = 3503.9653 EPtot = -19125.9137 - BOND = 19.6430 ANGLE = 25.6322 DIHED = 18.4115 - 1-4 NB = 16.0381 1-4 EEL = -690.5050 VDWAALS = 2887.3108 - EELEC = -21402.4442 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60331.0097 - Density = 0.9833 - DV/DL = -76.0602 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 304000 TIME(PS) = 628.000 TEMP(K) = 295.46 PRESS = 0.0 - Etot = -15580.0941 EKtot = 3505.7720 EPtot = -19085.8660 - BOND = 17.8248 ANGLE = 21.2461 DIHED = 21.8069 - 1-4 NB = 16.5218 1-4 EEL = -691.4736 VDWAALS = 2794.6353 - EELEC = -21266.4272 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60654.9820 - Density = 0.9780 - DV/DL = -72.4770 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 304000 TIME(PS) = 628.000 TEMP(K) = 295.46 PRESS = 0.0 - Etot = -15580.0941 EKtot = 3505.7720 EPtot = -19085.8660 - BOND = 17.8248 ANGLE = 21.2461 DIHED = 21.8069 - 1-4 NB = 16.5218 1-4 EEL = -691.4736 VDWAALS = 2794.6353 - EELEC = -21266.4272 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60654.9820 - Density = 0.9780 - DV/DL = -72.4770 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 305000 TIME(PS) = 630.000 TEMP(K) = 301.87 PRESS = 0.0 - Etot = -15643.8565 EKtot = 3581.8801 EPtot = -19225.7366 - BOND = 19.4196 ANGLE = 27.6374 DIHED = 27.9338 - 1-4 NB = 16.4853 1-4 EEL = -697.0877 VDWAALS = 2774.3369 - EELEC = -21394.4619 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59939.7092 - Density = 0.9897 - DV/DL = -67.9845 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 305000 TIME(PS) = 630.000 TEMP(K) = 301.87 PRESS = 0.0 - Etot = -15643.8565 EKtot = 3581.8801 EPtot = -19225.7366 - BOND = 19.4196 ANGLE = 27.6374 DIHED = 27.9338 - 1-4 NB = 16.4853 1-4 EEL = -697.0877 VDWAALS = 2774.3369 - EELEC = -21394.4619 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59939.7092 - Density = 0.9897 - DV/DL = -67.9845 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 306000 TIME(PS) = 632.000 TEMP(K) = 298.56 PRESS = 0.0 - Etot = -15484.7201 EKtot = 3542.5542 EPtot = -19027.2743 - BOND = 14.4697 ANGLE = 20.9892 DIHED = 27.9736 - 1-4 NB = 17.9339 1-4 EEL = -693.7527 VDWAALS = 2736.9984 - EELEC = -21151.8864 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60055.5637 - Density = 0.9878 - DV/DL = -76.4416 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 306000 TIME(PS) = 632.000 TEMP(K) = 298.56 PRESS = 0.0 - Etot = -15484.7201 EKtot = 3542.5542 EPtot = -19027.2743 - BOND = 14.4697 ANGLE = 20.9892 DIHED = 27.9736 - 1-4 NB = 17.9339 1-4 EEL = -693.7527 VDWAALS = 2736.9984 - EELEC = -21151.8864 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60055.5637 - Density = 0.9878 - DV/DL = -76.4416 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 307000 TIME(PS) = 634.000 TEMP(K) = 299.34 PRESS = 0.0 - Etot = -15333.2486 EKtot = 3551.8188 EPtot = -18885.0675 - BOND = 23.4854 ANGLE = 20.2776 DIHED = 22.6616 - 1-4 NB = 15.1797 1-4 EEL = -697.7544 VDWAALS = 2657.0914 - EELEC = -20926.0087 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60466.8391 - Density = 0.9811 - DV/DL = -77.0555 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 307000 TIME(PS) = 634.000 TEMP(K) = 299.34 PRESS = 0.0 - Etot = -15333.2486 EKtot = 3551.8188 EPtot = -18885.0675 - BOND = 23.4854 ANGLE = 20.2776 DIHED = 22.6616 - 1-4 NB = 15.1797 1-4 EEL = -697.7544 VDWAALS = 2657.0914 - EELEC = -20926.0087 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60466.8391 - Density = 0.9811 - DV/DL = -77.0555 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 308000 TIME(PS) = 636.000 TEMP(K) = 297.37 PRESS = 0.0 - Etot = -15512.2073 EKtot = 3528.4370 EPtot = -19040.6443 - BOND = 19.2210 ANGLE = 20.4301 DIHED = 31.5626 - 1-4 NB = 18.1557 1-4 EEL = -697.1314 VDWAALS = 2705.2977 - EELEC = -21138.1799 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60053.8871 - Density = 0.9878 - DV/DL = -70.6954 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 308000 TIME(PS) = 636.000 TEMP(K) = 297.37 PRESS = 0.0 - Etot = -15512.2073 EKtot = 3528.4370 EPtot = -19040.6443 - BOND = 19.2210 ANGLE = 20.4301 DIHED = 31.5626 - 1-4 NB = 18.1557 1-4 EEL = -697.1314 VDWAALS = 2705.2977 - EELEC = -21138.1799 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60053.8871 - Density = 0.9878 - DV/DL = -70.6954 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 309000 TIME(PS) = 638.000 TEMP(K) = 304.89 PRESS = 0.0 - Etot = -15427.1387 EKtot = 3617.6313 EPtot = -19044.7701 - BOND = 16.7417 ANGLE = 25.3112 DIHED = 29.0848 - 1-4 NB = 15.2897 1-4 EEL = -695.1828 VDWAALS = 2773.4073 - EELEC = -21209.4220 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59873.2500 - Density = 0.9908 - DV/DL = -70.1387 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 309000 TIME(PS) = 638.000 TEMP(K) = 304.89 PRESS = 0.0 - Etot = -15427.1387 EKtot = 3617.6313 EPtot = -19044.7701 - BOND = 16.7417 ANGLE = 25.3112 DIHED = 29.0848 - 1-4 NB = 15.2897 1-4 EEL = -695.1828 VDWAALS = 2773.4073 - EELEC = -21209.4220 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59873.2500 - Density = 0.9908 - DV/DL = -70.1387 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 310000 TIME(PS) = 640.000 TEMP(K) = 300.34 PRESS = 0.0 - Etot = -15547.7407 EKtot = 3563.6506 EPtot = -19111.3913 - BOND = 20.1141 ANGLE = 22.9437 DIHED = 26.1196 - 1-4 NB = 13.7495 1-4 EEL = -687.3486 VDWAALS = 2792.3508 - EELEC = -21299.3204 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60026.3069 - Density = 0.9883 - DV/DL = -76.3350 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 310000 TIME(PS) = 640.000 TEMP(K) = 300.34 PRESS = 0.0 - Etot = -15547.7407 EKtot = 3563.6506 EPtot = -19111.3913 - BOND = 20.1141 ANGLE = 22.9437 DIHED = 26.1196 - 1-4 NB = 13.7495 1-4 EEL = -687.3486 VDWAALS = 2792.3508 - EELEC = -21299.3204 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60026.3069 - Density = 0.9883 - DV/DL = -76.3350 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 311000 TIME(PS) = 642.000 TEMP(K) = 296.10 PRESS = 0.0 - Etot = -15535.0437 EKtot = 3513.3706 EPtot = -19048.4143 - BOND = 21.4320 ANGLE = 24.9358 DIHED = 23.5377 - 1-4 NB = 17.6011 1-4 EEL = -690.0156 VDWAALS = 2748.0605 - EELEC = -21193.9656 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60428.1734 - Density = 0.9817 - DV/DL = -76.8608 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 311000 TIME(PS) = 642.000 TEMP(K) = 296.10 PRESS = 0.0 - Etot = -15535.0437 EKtot = 3513.3706 EPtot = -19048.4143 - BOND = 21.4320 ANGLE = 24.9358 DIHED = 23.5377 - 1-4 NB = 17.6011 1-4 EEL = -690.0156 VDWAALS = 2748.0605 - EELEC = -21193.9656 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60428.1734 - Density = 0.9817 - DV/DL = -76.8608 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 312000 TIME(PS) = 644.000 TEMP(K) = 300.49 PRESS = 0.0 - Etot = -15508.9864 EKtot = 3565.4636 EPtot = -19074.4501 - BOND = 17.3961 ANGLE = 24.6520 DIHED = 19.5965 - 1-4 NB = 15.7049 1-4 EEL = -687.4036 VDWAALS = 2789.1393 - EELEC = -21253.5353 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60544.6077 - Density = 0.9798 - DV/DL = -77.8282 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 312000 TIME(PS) = 644.000 TEMP(K) = 300.49 PRESS = 0.0 - Etot = -15508.9864 EKtot = 3565.4636 EPtot = -19074.4501 - BOND = 17.3961 ANGLE = 24.6520 DIHED = 19.5965 - 1-4 NB = 15.7049 1-4 EEL = -687.4036 VDWAALS = 2789.1393 - EELEC = -21253.5353 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60544.6077 - Density = 0.9798 - DV/DL = -77.8282 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 313000 TIME(PS) = 646.000 TEMP(K) = 296.71 PRESS = 0.0 - Etot = -15423.0062 EKtot = 3520.6069 EPtot = -18943.6132 - BOND = 26.9396 ANGLE = 28.9360 DIHED = 25.9672 - 1-4 NB = 16.0934 1-4 EEL = -699.3447 VDWAALS = 2794.1323 - EELEC = -21136.3369 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60385.9023 - Density = 0.9824 - DV/DL = -67.8735 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 313000 TIME(PS) = 646.000 TEMP(K) = 296.71 PRESS = 0.0 - Etot = -15423.0062 EKtot = 3520.6069 EPtot = -18943.6132 - BOND = 26.9396 ANGLE = 28.9360 DIHED = 25.9672 - 1-4 NB = 16.0934 1-4 EEL = -699.3447 VDWAALS = 2794.1323 - EELEC = -21136.3369 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60385.9023 - Density = 0.9824 - DV/DL = -67.8735 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 314000 TIME(PS) = 648.000 TEMP(K) = 299.11 PRESS = 0.0 - Etot = -15529.4378 EKtot = 3549.0938 EPtot = -19078.5315 - BOND = 20.6786 ANGLE = 21.4029 DIHED = 19.2777 - 1-4 NB = 14.3261 1-4 EEL = -685.9068 VDWAALS = 2830.2843 - EELEC = -21298.5943 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60221.4875 - Density = 0.9851 - DV/DL = -77.1234 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 314000 TIME(PS) = 648.000 TEMP(K) = 299.11 PRESS = 0.0 - Etot = -15529.4378 EKtot = 3549.0938 EPtot = -19078.5315 - BOND = 20.6786 ANGLE = 21.4029 DIHED = 19.2777 - 1-4 NB = 14.3261 1-4 EEL = -685.9068 VDWAALS = 2830.2843 - EELEC = -21298.5943 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60221.4875 - Density = 0.9851 - DV/DL = -77.1234 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 315000 TIME(PS) = 650.000 TEMP(K) = 296.04 PRESS = 0.0 - Etot = -15649.0902 EKtot = 3512.6389 EPtot = -19161.7291 - BOND = 15.5164 ANGLE = 19.2552 DIHED = 22.8048 - 1-4 NB = 15.3132 1-4 EEL = -688.8243 VDWAALS = 2902.7554 - EELEC = -21448.5498 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59472.9022 - Density = 0.9975 - DV/DL = -79.1182 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 315000 TIME(PS) = 650.000 TEMP(K) = 296.04 PRESS = 0.0 - Etot = -15649.0902 EKtot = 3512.6389 EPtot = -19161.7291 - BOND = 15.5164 ANGLE = 19.2552 DIHED = 22.8048 - 1-4 NB = 15.3132 1-4 EEL = -688.8243 VDWAALS = 2902.7554 - EELEC = -21448.5498 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59472.9022 - Density = 0.9975 - DV/DL = -79.1182 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 316000 TIME(PS) = 652.000 TEMP(K) = 297.85 PRESS = 0.0 - Etot = -15539.8696 EKtot = 3534.1836 EPtot = -19074.0532 - BOND = 22.9522 ANGLE = 27.1752 DIHED = 23.9440 - 1-4 NB = 16.1791 1-4 EEL = -691.9843 VDWAALS = 2864.2051 - EELEC = -21336.5246 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59559.9479 - Density = 0.9960 - DV/DL = -76.8658 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 316000 TIME(PS) = 652.000 TEMP(K) = 297.85 PRESS = 0.0 - Etot = -15539.8696 EKtot = 3534.1836 EPtot = -19074.0532 - BOND = 22.9522 ANGLE = 27.1752 DIHED = 23.9440 - 1-4 NB = 16.1791 1-4 EEL = -691.9843 VDWAALS = 2864.2051 - EELEC = -21336.5246 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59559.9479 - Density = 0.9960 - DV/DL = -76.8658 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 317000 TIME(PS) = 654.000 TEMP(K) = 287.13 PRESS = 0.0 - Etot = -15619.1768 EKtot = 3406.9392 EPtot = -19026.1160 - BOND = 23.6117 ANGLE = 21.4868 DIHED = 22.8395 - 1-4 NB = 16.5060 1-4 EEL = -695.5337 VDWAALS = 2805.5554 - EELEC = -21220.5816 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59673.0751 - Density = 0.9941 - DV/DL = -74.5978 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 317000 TIME(PS) = 654.000 TEMP(K) = 287.13 PRESS = 0.0 - Etot = -15619.1768 EKtot = 3406.9392 EPtot = -19026.1160 - BOND = 23.6117 ANGLE = 21.4868 DIHED = 22.8395 - 1-4 NB = 16.5060 1-4 EEL = -695.5337 VDWAALS = 2805.5554 - EELEC = -21220.5816 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59673.0751 - Density = 0.9941 - DV/DL = -74.5978 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 318000 TIME(PS) = 656.000 TEMP(K) = 300.52 PRESS = 0.0 - Etot = -15490.7255 EKtot = 3565.8091 EPtot = -19056.5346 - BOND = 16.2637 ANGLE = 27.2665 DIHED = 21.3746 - 1-4 NB = 18.5686 1-4 EEL = -697.2337 VDWAALS = 2917.4796 - EELEC = -21360.2539 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59815.7736 - Density = 0.9918 - DV/DL = -75.9043 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 318000 TIME(PS) = 656.000 TEMP(K) = 300.52 PRESS = 0.0 - Etot = -15490.7255 EKtot = 3565.8091 EPtot = -19056.5346 - BOND = 16.2637 ANGLE = 27.2665 DIHED = 21.3746 - 1-4 NB = 18.5686 1-4 EEL = -697.2337 VDWAALS = 2917.4796 - EELEC = -21360.2539 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59815.7736 - Density = 0.9918 - DV/DL = -75.9043 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 319000 TIME(PS) = 658.000 TEMP(K) = 297.27 PRESS = 0.0 - Etot = -15453.3496 EKtot = 3527.2969 EPtot = -18980.6465 - BOND = 28.1540 ANGLE = 21.8668 DIHED = 23.3814 - 1-4 NB = 13.2279 1-4 EEL = -692.7275 VDWAALS = 2826.9913 - EELEC = -21201.5405 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59345.0839 - Density = 0.9996 - DV/DL = -64.0226 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 319000 TIME(PS) = 658.000 TEMP(K) = 297.27 PRESS = 0.0 - Etot = -15453.3496 EKtot = 3527.2969 EPtot = -18980.6465 - BOND = 28.1540 ANGLE = 21.8668 DIHED = 23.3814 - 1-4 NB = 13.2279 1-4 EEL = -692.7275 VDWAALS = 2826.9913 - EELEC = -21201.5405 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59345.0839 - Density = 0.9996 - DV/DL = -64.0226 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 320000 TIME(PS) = 660.000 TEMP(K) = 302.79 PRESS = 0.0 - Etot = -15430.5164 EKtot = 3592.7954 EPtot = -19023.3118 - BOND = 14.3465 ANGLE = 20.7674 DIHED = 26.5342 - 1-4 NB = 17.6414 1-4 EEL = -698.9036 VDWAALS = 2742.2437 - EELEC = -21145.9414 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60009.7644 - Density = 0.9886 - DV/DL = -70.9811 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 320000 TIME(PS) = 660.000 TEMP(K) = 302.79 PRESS = 0.0 - Etot = -15430.5164 EKtot = 3592.7954 EPtot = -19023.3118 - BOND = 14.3465 ANGLE = 20.7674 DIHED = 26.5342 - 1-4 NB = 17.6414 1-4 EEL = -698.9036 VDWAALS = 2742.2437 - EELEC = -21145.9414 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60009.7644 - Density = 0.9886 - DV/DL = -70.9811 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 321000 TIME(PS) = 662.000 TEMP(K) = 295.83 PRESS = 0.0 - Etot = -15506.3335 EKtot = 3510.1609 EPtot = -19016.4943 - BOND = 19.6169 ANGLE = 24.1675 DIHED = 32.0032 - 1-4 NB = 16.4843 1-4 EEL = -691.6021 VDWAALS = 2691.4796 - EELEC = -21108.6436 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60566.3655 - Density = 0.9795 - DV/DL = -74.1410 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 321000 TIME(PS) = 662.000 TEMP(K) = 295.83 PRESS = 0.0 - Etot = -15506.3335 EKtot = 3510.1609 EPtot = -19016.4943 - BOND = 19.6169 ANGLE = 24.1675 DIHED = 32.0032 - 1-4 NB = 16.4843 1-4 EEL = -691.6021 VDWAALS = 2691.4796 - EELEC = -21108.6436 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60566.3655 - Density = 0.9795 - DV/DL = -74.1410 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 322000 TIME(PS) = 664.000 TEMP(K) = 302.23 PRESS = 0.0 - Etot = -15472.8567 EKtot = 3586.0615 EPtot = -19058.9182 - BOND = 20.8757 ANGLE = 29.0827 DIHED = 26.1508 - 1-4 NB = 15.8999 1-4 EEL = -696.2553 VDWAALS = 2847.5408 - EELEC = -21302.2128 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60545.1607 - Density = 0.9798 - DV/DL = -70.3606 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 322000 TIME(PS) = 664.000 TEMP(K) = 302.23 PRESS = 0.0 - Etot = -15472.8567 EKtot = 3586.0615 EPtot = -19058.9182 - BOND = 20.8757 ANGLE = 29.0827 DIHED = 26.1508 - 1-4 NB = 15.8999 1-4 EEL = -696.2553 VDWAALS = 2847.5408 - EELEC = -21302.2128 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60545.1607 - Density = 0.9798 - DV/DL = -70.3606 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 323000 TIME(PS) = 666.000 TEMP(K) = 301.53 PRESS = 0.0 - Etot = -15520.2191 EKtot = 3577.7715 EPtot = -19097.9906 - BOND = 17.4599 ANGLE = 19.9472 DIHED = 25.3918 - 1-4 NB = 15.5623 1-4 EEL = -688.9648 VDWAALS = 2805.8606 - EELEC = -21293.2475 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59548.7853 - Density = 0.9962 - DV/DL = -77.6151 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 323000 TIME(PS) = 666.000 TEMP(K) = 301.53 PRESS = 0.0 - Etot = -15520.2191 EKtot = 3577.7715 EPtot = -19097.9906 - BOND = 17.4599 ANGLE = 19.9472 DIHED = 25.3918 - 1-4 NB = 15.5623 1-4 EEL = -688.9648 VDWAALS = 2805.8606 - EELEC = -21293.2475 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59548.7853 - Density = 0.9962 - DV/DL = -77.6151 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 324000 TIME(PS) = 668.000 TEMP(K) = 296.53 PRESS = 0.0 - Etot = -15561.8403 EKtot = 3518.4976 EPtot = -19080.3379 - BOND = 21.3034 ANGLE = 25.5627 DIHED = 20.2327 - 1-4 NB = 15.4951 1-4 EEL = -692.7387 VDWAALS = 2701.2982 - EELEC = -21171.4914 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59706.9848 - Density = 0.9936 - DV/DL = -76.7297 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 324000 TIME(PS) = 668.000 TEMP(K) = 296.53 PRESS = 0.0 - Etot = -15561.8403 EKtot = 3518.4976 EPtot = -19080.3379 - BOND = 21.3034 ANGLE = 25.5627 DIHED = 20.2327 - 1-4 NB = 15.4951 1-4 EEL = -692.7387 VDWAALS = 2701.2982 - EELEC = -21171.4914 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59706.9848 - Density = 0.9936 - DV/DL = -76.7297 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 325000 TIME(PS) = 670.000 TEMP(K) = 297.66 PRESS = 0.0 - Etot = -15556.6133 EKtot = 3531.8557 EPtot = -19088.4690 - BOND = 16.9835 ANGLE = 24.9345 DIHED = 22.1450 - 1-4 NB = 15.9606 1-4 EEL = -691.9381 VDWAALS = 2594.4670 - EELEC = -21071.0215 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59803.5619 - Density = 0.9920 - DV/DL = -81.0085 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 325000 TIME(PS) = 670.000 TEMP(K) = 297.66 PRESS = 0.0 - Etot = -15556.6133 EKtot = 3531.8557 EPtot = -19088.4690 - BOND = 16.9835 ANGLE = 24.9345 DIHED = 22.1450 - 1-4 NB = 15.9606 1-4 EEL = -691.9381 VDWAALS = 2594.4670 - EELEC = -21071.0215 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59803.5619 - Density = 0.9920 - DV/DL = -81.0085 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 326000 TIME(PS) = 672.000 TEMP(K) = 296.45 PRESS = 0.0 - Etot = -15614.1741 EKtot = 3517.5918 EPtot = -19131.7659 - BOND = 20.6443 ANGLE = 23.0327 DIHED = 22.3673 - 1-4 NB = 16.0139 1-4 EEL = -691.8039 VDWAALS = 2858.3021 - EELEC = -21380.3222 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59403.9914 - Density = 0.9986 - DV/DL = -83.0372 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 326000 TIME(PS) = 672.000 TEMP(K) = 296.45 PRESS = 0.0 - Etot = -15614.1741 EKtot = 3517.5918 EPtot = -19131.7659 - BOND = 20.6443 ANGLE = 23.0327 DIHED = 22.3673 - 1-4 NB = 16.0139 1-4 EEL = -691.8039 VDWAALS = 2858.3021 - EELEC = -21380.3222 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59403.9914 - Density = 0.9986 - DV/DL = -83.0372 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 327000 TIME(PS) = 674.000 TEMP(K) = 303.38 PRESS = 0.0 - Etot = -15527.9751 EKtot = 3599.7410 EPtot = -19127.7161 - BOND = 20.1376 ANGLE = 26.8918 DIHED = 19.7645 - 1-4 NB = 12.6430 1-4 EEL = -690.0492 VDWAALS = 2762.0210 - EELEC = -21279.1248 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60207.3339 - Density = 0.9853 - DV/DL = -73.3169 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 327000 TIME(PS) = 674.000 TEMP(K) = 303.38 PRESS = 0.0 - Etot = -15527.9751 EKtot = 3599.7410 EPtot = -19127.7161 - BOND = 20.1376 ANGLE = 26.8918 DIHED = 19.7645 - 1-4 NB = 12.6430 1-4 EEL = -690.0492 VDWAALS = 2762.0210 - EELEC = -21279.1248 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60207.3339 - Density = 0.9853 - DV/DL = -73.3169 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 328000 TIME(PS) = 676.000 TEMP(K) = 291.63 PRESS = 0.0 - Etot = -15600.7225 EKtot = 3460.3247 EPtot = -19061.0472 - BOND = 26.7952 ANGLE = 28.0248 DIHED = 13.1455 - 1-4 NB = 16.0095 1-4 EEL = -701.5237 VDWAALS = 2803.9052 - EELEC = -21247.4037 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59946.3676 - Density = 0.9896 - DV/DL = -70.1050 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 328000 TIME(PS) = 676.000 TEMP(K) = 291.63 PRESS = 0.0 - Etot = -15600.7225 EKtot = 3460.3247 EPtot = -19061.0472 - BOND = 26.7952 ANGLE = 28.0248 DIHED = 13.1455 - 1-4 NB = 16.0095 1-4 EEL = -701.5237 VDWAALS = 2803.9052 - EELEC = -21247.4037 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59946.3676 - Density = 0.9896 - DV/DL = -70.1050 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 329000 TIME(PS) = 678.000 TEMP(K) = 294.53 PRESS = 0.0 - Etot = -15419.6352 EKtot = 3494.7380 EPtot = -18914.3732 - BOND = 20.1010 ANGLE = 29.8060 DIHED = 24.7312 - 1-4 NB = 14.7991 1-4 EEL = -690.9069 VDWAALS = 2630.3765 - EELEC = -20943.2801 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59674.2333 - Density = 0.9941 - DV/DL = -72.6669 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 329000 TIME(PS) = 678.000 TEMP(K) = 294.53 PRESS = 0.0 - Etot = -15419.6352 EKtot = 3494.7380 EPtot = -18914.3732 - BOND = 20.1010 ANGLE = 29.8060 DIHED = 24.7312 - 1-4 NB = 14.7991 1-4 EEL = -690.9069 VDWAALS = 2630.3765 - EELEC = -20943.2801 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59674.2333 - Density = 0.9941 - DV/DL = -72.6669 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 330000 TIME(PS) = 680.000 TEMP(K) = 299.10 PRESS = 0.0 - Etot = -15454.8056 EKtot = 3548.9619 EPtot = -19003.7675 - BOND = 30.0103 ANGLE = 36.1567 DIHED = 18.1697 - 1-4 NB = 13.9976 1-4 EEL = -695.6224 VDWAALS = 2703.4286 - EELEC = -21109.9080 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59720.5385 - Density = 0.9934 - DV/DL = -79.1798 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 330000 TIME(PS) = 680.000 TEMP(K) = 299.10 PRESS = 0.0 - Etot = -15454.8056 EKtot = 3548.9619 EPtot = -19003.7675 - BOND = 30.0103 ANGLE = 36.1567 DIHED = 18.1697 - 1-4 NB = 13.9976 1-4 EEL = -695.6224 VDWAALS = 2703.4286 - EELEC = -21109.9080 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59720.5385 - Density = 0.9934 - DV/DL = -79.1798 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 331000 TIME(PS) = 682.000 TEMP(K) = 297.61 PRESS = 0.0 - Etot = -15565.8756 EKtot = 3531.2791 EPtot = -19097.1547 - BOND = 19.2998 ANGLE = 22.0978 DIHED = 19.4655 - 1-4 NB = 13.6322 1-4 EEL = -684.2121 VDWAALS = 2763.7615 - EELEC = -21251.1995 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59775.2898 - Density = 0.9924 - DV/DL = -74.1021 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 331000 TIME(PS) = 682.000 TEMP(K) = 297.61 PRESS = 0.0 - Etot = -15565.8756 EKtot = 3531.2791 EPtot = -19097.1547 - BOND = 19.2998 ANGLE = 22.0978 DIHED = 19.4655 - 1-4 NB = 13.6322 1-4 EEL = -684.2121 VDWAALS = 2763.7615 - EELEC = -21251.1995 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59775.2898 - Density = 0.9924 - DV/DL = -74.1021 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 332000 TIME(PS) = 684.000 TEMP(K) = 296.81 PRESS = 0.0 - Etot = -15526.5464 EKtot = 3521.8237 EPtot = -19048.3701 - BOND = 23.6214 ANGLE = 26.6025 DIHED = 17.8136 - 1-4 NB = 15.0870 1-4 EEL = -698.1148 VDWAALS = 2890.5948 - EELEC = -21323.9747 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.8041 - Density = 0.9897 - DV/DL = -75.4424 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 332000 TIME(PS) = 684.000 TEMP(K) = 296.81 PRESS = 0.0 - Etot = -15526.5464 EKtot = 3521.8237 EPtot = -19048.3701 - BOND = 23.6214 ANGLE = 26.6025 DIHED = 17.8136 - 1-4 NB = 15.0870 1-4 EEL = -698.1148 VDWAALS = 2890.5948 - EELEC = -21323.9747 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.8041 - Density = 0.9897 - DV/DL = -75.4424 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 333000 TIME(PS) = 686.000 TEMP(K) = 298.88 PRESS = 0.0 - Etot = -15416.3836 EKtot = 3546.3701 EPtot = -18962.7538 - BOND = 20.6475 ANGLE = 26.0516 DIHED = 19.3355 - 1-4 NB = 14.0058 1-4 EEL = -682.8358 VDWAALS = 2798.8167 - EELEC = -21158.7751 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60324.4547 - Density = 0.9834 - DV/DL = -64.0963 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 333000 TIME(PS) = 686.000 TEMP(K) = 298.88 PRESS = 0.0 - Etot = -15416.3836 EKtot = 3546.3701 EPtot = -18962.7538 - BOND = 20.6475 ANGLE = 26.0516 DIHED = 19.3355 - 1-4 NB = 14.0058 1-4 EEL = -682.8358 VDWAALS = 2798.8167 - EELEC = -21158.7751 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60324.4547 - Density = 0.9834 - DV/DL = -64.0963 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 334000 TIME(PS) = 688.000 TEMP(K) = 298.36 PRESS = 0.0 - Etot = -15472.9658 EKtot = 3540.2107 EPtot = -19013.1765 - BOND = 20.0926 ANGLE = 21.1533 DIHED = 27.7342 - 1-4 NB = 15.1130 1-4 EEL = -692.1038 VDWAALS = 2840.6748 - EELEC = -21245.8406 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60732.0533 - Density = 0.9768 - DV/DL = -81.3385 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 334000 TIME(PS) = 688.000 TEMP(K) = 298.36 PRESS = 0.0 - Etot = -15472.9658 EKtot = 3540.2107 EPtot = -19013.1765 - BOND = 20.0926 ANGLE = 21.1533 DIHED = 27.7342 - 1-4 NB = 15.1130 1-4 EEL = -692.1038 VDWAALS = 2840.6748 - EELEC = -21245.8406 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60732.0533 - Density = 0.9768 - DV/DL = -81.3385 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 335000 TIME(PS) = 690.000 TEMP(K) = 305.68 PRESS = 0.0 - Etot = -15430.5728 EKtot = 3627.0913 EPtot = -19057.6641 - BOND = 15.3529 ANGLE = 20.6907 DIHED = 25.6154 - 1-4 NB = 16.6620 1-4 EEL = -692.7175 VDWAALS = 2762.7136 - EELEC = -21205.9812 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60785.3397 - Density = 0.9759 - DV/DL = -67.3437 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 335000 TIME(PS) = 690.000 TEMP(K) = 305.68 PRESS = 0.0 - Etot = -15430.5728 EKtot = 3627.0913 EPtot = -19057.6641 - BOND = 15.3529 ANGLE = 20.6907 DIHED = 25.6154 - 1-4 NB = 16.6620 1-4 EEL = -692.7175 VDWAALS = 2762.7136 - EELEC = -21205.9812 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60785.3397 - Density = 0.9759 - DV/DL = -67.3437 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 336000 TIME(PS) = 692.000 TEMP(K) = 300.30 PRESS = 0.0 - Etot = -15464.0556 EKtot = 3563.1768 EPtot = -19027.2323 - BOND = 27.6369 ANGLE = 19.4702 DIHED = 32.3845 - 1-4 NB = 14.9478 1-4 EEL = -697.6252 VDWAALS = 2888.7728 - EELEC = -21312.8193 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59710.7777 - Density = 0.9935 - DV/DL = -79.0405 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 336000 TIME(PS) = 692.000 TEMP(K) = 300.30 PRESS = 0.0 - Etot = -15464.0556 EKtot = 3563.1768 EPtot = -19027.2323 - BOND = 27.6369 ANGLE = 19.4702 DIHED = 32.3845 - 1-4 NB = 14.9478 1-4 EEL = -697.6252 VDWAALS = 2888.7728 - EELEC = -21312.8193 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59710.7777 - Density = 0.9935 - DV/DL = -79.0405 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 337000 TIME(PS) = 694.000 TEMP(K) = 299.01 PRESS = 0.0 - Etot = -15617.0920 EKtot = 3547.8635 EPtot = -19164.9555 - BOND = 22.4794 ANGLE = 28.6442 DIHED = 31.6531 - 1-4 NB = 14.2382 1-4 EEL = -692.0229 VDWAALS = 2811.8245 - EELEC = -21381.7721 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59525.9000 - Density = 0.9966 - DV/DL = -73.5130 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 337000 TIME(PS) = 694.000 TEMP(K) = 299.01 PRESS = 0.0 - Etot = -15617.0920 EKtot = 3547.8635 EPtot = -19164.9555 - BOND = 22.4794 ANGLE = 28.6442 DIHED = 31.6531 - 1-4 NB = 14.2382 1-4 EEL = -692.0229 VDWAALS = 2811.8245 - EELEC = -21381.7721 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59525.9000 - Density = 0.9966 - DV/DL = -73.5130 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 338000 TIME(PS) = 696.000 TEMP(K) = 296.49 PRESS = 0.0 - Etot = -15484.7213 EKtot = 3517.9519 EPtot = -19002.6732 - BOND = 26.8484 ANGLE = 18.3120 DIHED = 26.2929 - 1-4 NB = 15.9181 1-4 EEL = -693.1357 VDWAALS = 2728.0648 - EELEC = -21124.9737 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.5374 - Density = 0.9878 - DV/DL = -68.2944 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 338000 TIME(PS) = 696.000 TEMP(K) = 296.49 PRESS = 0.0 - Etot = -15484.7213 EKtot = 3517.9519 EPtot = -19002.6732 - BOND = 26.8484 ANGLE = 18.3120 DIHED = 26.2929 - 1-4 NB = 15.9181 1-4 EEL = -693.1357 VDWAALS = 2728.0648 - EELEC = -21124.9737 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.5374 - Density = 0.9878 - DV/DL = -68.2944 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 339000 TIME(PS) = 698.000 TEMP(K) = 299.04 PRESS = 0.0 - Etot = -15578.6467 EKtot = 3548.2852 EPtot = -19126.9319 - BOND = 16.2260 ANGLE = 19.2824 DIHED = 23.5792 - 1-4 NB = 14.0866 1-4 EEL = -692.5923 VDWAALS = 2746.5335 - EELEC = -21254.0473 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60343.1359 - Density = 0.9831 - DV/DL = -73.7697 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 339000 TIME(PS) = 698.000 TEMP(K) = 299.04 PRESS = 0.0 - Etot = -15578.6467 EKtot = 3548.2852 EPtot = -19126.9319 - BOND = 16.2260 ANGLE = 19.2824 DIHED = 23.5792 - 1-4 NB = 14.0866 1-4 EEL = -692.5923 VDWAALS = 2746.5335 - EELEC = -21254.0473 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60343.1359 - Density = 0.9831 - DV/DL = -73.7697 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 340000 TIME(PS) = 700.000 TEMP(K) = 300.08 PRESS = 0.0 - Etot = -15540.1218 EKtot = 3560.6494 EPtot = -19100.7712 - BOND = 16.7606 ANGLE = 27.6679 DIHED = 31.0729 - 1-4 NB = 16.3541 1-4 EEL = -697.0249 VDWAALS = 2716.3988 - EELEC = -21212.0006 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59543.1407 - Density = 0.9963 - DV/DL = -82.7695 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 340000 TIME(PS) = 700.000 TEMP(K) = 300.08 PRESS = 0.0 - Etot = -15540.1218 EKtot = 3560.6494 EPtot = -19100.7712 - BOND = 16.7606 ANGLE = 27.6679 DIHED = 31.0729 - 1-4 NB = 16.3541 1-4 EEL = -697.0249 VDWAALS = 2716.3988 - EELEC = -21212.0006 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59543.1407 - Density = 0.9963 - DV/DL = -82.7695 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 341000 TIME(PS) = 702.000 TEMP(K) = 300.66 PRESS = 0.0 - Etot = -15619.3341 EKtot = 3567.4419 EPtot = -19186.7760 - BOND = 32.2878 ANGLE = 31.5643 DIHED = 22.8339 - 1-4 NB = 15.2490 1-4 EEL = -699.0897 VDWAALS = 2895.3066 - EELEC = -21484.9279 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59658.6427 - Density = 0.9944 - DV/DL = -68.9663 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 341000 TIME(PS) = 702.000 TEMP(K) = 300.66 PRESS = 0.0 - Etot = -15619.3341 EKtot = 3567.4419 EPtot = -19186.7760 - BOND = 32.2878 ANGLE = 31.5643 DIHED = 22.8339 - 1-4 NB = 15.2490 1-4 EEL = -699.0897 VDWAALS = 2895.3066 - EELEC = -21484.9279 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59658.6427 - Density = 0.9944 - DV/DL = -68.9663 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 342000 TIME(PS) = 704.000 TEMP(K) = 294.83 PRESS = 0.0 - Etot = -15560.6248 EKtot = 3498.2927 EPtot = -19058.9175 - BOND = 24.2118 ANGLE = 17.9766 DIHED = 26.6437 - 1-4 NB = 16.6723 1-4 EEL = -695.5356 VDWAALS = 2672.2175 - EELEC = -21121.1038 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59545.8183 - Density = 0.9963 - DV/DL = -79.7895 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 342000 TIME(PS) = 704.000 TEMP(K) = 294.83 PRESS = 0.0 - Etot = -15560.6248 EKtot = 3498.2927 EPtot = -19058.9175 - BOND = 24.2118 ANGLE = 17.9766 DIHED = 26.6437 - 1-4 NB = 16.6723 1-4 EEL = -695.5356 VDWAALS = 2672.2175 - EELEC = -21121.1038 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59545.8183 - Density = 0.9963 - DV/DL = -79.7895 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 343000 TIME(PS) = 706.000 TEMP(K) = 305.84 PRESS = 0.0 - Etot = -15465.6378 EKtot = 3628.9280 EPtot = -19094.5658 - BOND = 14.2243 ANGLE = 18.2803 DIHED = 27.0043 - 1-4 NB = 16.4543 1-4 EEL = -695.5154 VDWAALS = 2792.7685 - EELEC = -21267.7822 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60009.7420 - Density = 0.9886 - DV/DL = -75.3135 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 343000 TIME(PS) = 706.000 TEMP(K) = 305.84 PRESS = 0.0 - Etot = -15465.6378 EKtot = 3628.9280 EPtot = -19094.5658 - BOND = 14.2243 ANGLE = 18.2803 DIHED = 27.0043 - 1-4 NB = 16.4543 1-4 EEL = -695.5154 VDWAALS = 2792.7685 - EELEC = -21267.7822 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60009.7420 - Density = 0.9886 - DV/DL = -75.3135 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 344000 TIME(PS) = 708.000 TEMP(K) = 305.14 PRESS = 0.0 - Etot = -15388.1672 EKtot = 3620.6895 EPtot = -19008.8567 - BOND = 23.5010 ANGLE = 15.1145 DIHED = 20.6127 - 1-4 NB = 16.3348 1-4 EEL = -693.4183 VDWAALS = 2823.9647 - EELEC = -21214.9659 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60170.1882 - Density = 0.9859 - DV/DL = -74.3892 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 344000 TIME(PS) = 708.000 TEMP(K) = 305.14 PRESS = 0.0 - Etot = -15388.1672 EKtot = 3620.6895 EPtot = -19008.8567 - BOND = 23.5010 ANGLE = 15.1145 DIHED = 20.6127 - 1-4 NB = 16.3348 1-4 EEL = -693.4183 VDWAALS = 2823.9647 - EELEC = -21214.9659 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60170.1882 - Density = 0.9859 - DV/DL = -74.3892 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 345000 TIME(PS) = 710.000 TEMP(K) = 294.23 PRESS = 0.0 - Etot = -15612.7430 EKtot = 3491.1873 EPtot = -19103.9302 - BOND = 20.4028 ANGLE = 23.1243 DIHED = 26.1930 - 1-4 NB = 18.5831 1-4 EEL = -701.3588 VDWAALS = 2664.6201 - EELEC = -21155.4947 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59826.6272 - Density = 0.9916 - DV/DL = -74.2583 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 345000 TIME(PS) = 710.000 TEMP(K) = 294.23 PRESS = 0.0 - Etot = -15612.7430 EKtot = 3491.1873 EPtot = -19103.9302 - BOND = 20.4028 ANGLE = 23.1243 DIHED = 26.1930 - 1-4 NB = 18.5831 1-4 EEL = -701.3588 VDWAALS = 2664.6201 - EELEC = -21155.4947 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59826.6272 - Density = 0.9916 - DV/DL = -74.2583 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 346000 TIME(PS) = 712.000 TEMP(K) = 288.37 PRESS = 0.0 - Etot = -15631.5689 EKtot = 3421.6677 EPtot = -19053.2366 - BOND = 14.3978 ANGLE = 24.9516 DIHED = 21.6842 - 1-4 NB = 14.2536 1-4 EEL = -684.5429 VDWAALS = 2718.1245 - EELEC = -21162.1055 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60076.3544 - Density = 0.9875 - DV/DL = -77.1900 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 346000 TIME(PS) = 712.000 TEMP(K) = 288.37 PRESS = 0.0 - Etot = -15631.5689 EKtot = 3421.6677 EPtot = -19053.2366 - BOND = 14.3978 ANGLE = 24.9516 DIHED = 21.6842 - 1-4 NB = 14.2536 1-4 EEL = -684.5429 VDWAALS = 2718.1245 - EELEC = -21162.1055 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60076.3544 - Density = 0.9875 - DV/DL = -77.1900 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 347000 TIME(PS) = 714.000 TEMP(K) = 294.53 PRESS = 0.0 - Etot = -15543.5453 EKtot = 3494.7749 EPtot = -19038.3202 - BOND = 27.8526 ANGLE = 22.1331 DIHED = 20.0993 - 1-4 NB = 18.6505 1-4 EEL = -699.9448 VDWAALS = 2871.6801 - EELEC = -21298.7911 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.7807 - Density = 0.9873 - DV/DL = -71.6979 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 347000 TIME(PS) = 714.000 TEMP(K) = 294.53 PRESS = 0.0 - Etot = -15543.5456 EKtot = 3494.7747 EPtot = -19038.3202 - BOND = 27.8526 ANGLE = 22.1331 DIHED = 20.0993 - 1-4 NB = 18.6505 1-4 EEL = -699.9448 VDWAALS = 2871.6801 - EELEC = -21298.7911 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.7807 - Density = 0.9873 - DV/DL = -71.6979 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 348000 TIME(PS) = 716.000 TEMP(K) = 289.92 PRESS = 0.0 - Etot = -15528.7914 EKtot = 3440.0024 EPtot = -18968.7938 - BOND = 23.2765 ANGLE = 23.7104 DIHED = 23.7385 - 1-4 NB = 14.3207 1-4 EEL = -693.2002 VDWAALS = 2764.5651 - EELEC = -21125.2048 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60576.8719 - Density = 0.9793 - DV/DL = -71.4362 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 348000 TIME(PS) = 716.000 TEMP(K) = 289.92 PRESS = 0.0 - Etot = -15528.7914 EKtot = 3440.0024 EPtot = -18968.7938 - BOND = 23.2765 ANGLE = 23.7104 DIHED = 23.7385 - 1-4 NB = 14.3207 1-4 EEL = -693.2002 VDWAALS = 2764.5651 - EELEC = -21125.2048 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60576.8719 - Density = 0.9793 - DV/DL = -71.4362 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 349000 TIME(PS) = 718.000 TEMP(K) = 300.37 PRESS = 0.0 - Etot = -15355.3691 EKtot = 3564.0146 EPtot = -18919.3838 - BOND = 18.8541 ANGLE = 21.0604 DIHED = 21.5019 - 1-4 NB = 16.6909 1-4 EEL = -695.1993 VDWAALS = 2708.7508 - EELEC = -21011.0424 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60452.3857 - Density = 0.9813 - DV/DL = -63.5431 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 349000 TIME(PS) = 718.000 TEMP(K) = 300.37 PRESS = 0.0 - Etot = -15355.3691 EKtot = 3564.0146 EPtot = -18919.3838 - BOND = 18.8541 ANGLE = 21.0604 DIHED = 21.5019 - 1-4 NB = 16.6909 1-4 EEL = -695.1993 VDWAALS = 2708.7508 - EELEC = -21011.0424 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60452.3857 - Density = 0.9813 - DV/DL = -63.5431 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 293.02 PRESS = 0.0 - Etot = -15616.0958 EKtot = 3476.7822 EPtot = -19092.8780 - BOND = 23.2577 ANGLE = 29.8474 DIHED = 26.5413 - 1-4 NB = 17.0926 1-4 EEL = -701.6300 VDWAALS = 3015.1390 - EELEC = -21503.1260 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60036.1195 - Density = 0.9881 - DV/DL = -67.8467 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 293.02 PRESS = 0.0 - Etot = -15616.0958 EKtot = 3476.7822 EPtot = -19092.8780 - BOND = 23.2577 ANGLE = 29.8474 DIHED = 26.5413 - 1-4 NB = 17.0926 1-4 EEL = -701.6300 VDWAALS = 3015.1390 - EELEC = -21503.1260 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60036.1195 - Density = 0.9881 - DV/DL = -67.8467 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 297.95 PRESS = 0.0 - Etot = -15532.5550 EKtot = 3535.3263 EPtot = -19067.8813 - BOND = 21.4651 ANGLE = 23.7295 DIHED = 24.2262 - 1-4 NB = 15.6353 1-4 EEL = -691.8741 VDWAALS = 2780.2252 - EELEC = -21241.2884 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60041.1717 - Density = 0.9881 - DV/DL = -74.4991 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.82 PRESS = 0.0 - Etot = 81.3038 EKtot = 45.3258 EPtot = 66.8094 - BOND = 4.1766 ANGLE = 3.8397 DIHED = 4.0764 - 1-4 NB = 1.4625 1-4 EEL = 4.5883 VDWAALS = 69.7365 - EELEC = 109.8659 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 383.5509 - Density = 0.0063 - DV/DL = 4.4731 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 297.95 PRESS = 0.0 - Etot = -15532.5550 EKtot = 3535.3263 EPtot = -19067.8813 - BOND = 21.4651 ANGLE = 23.7295 DIHED = 24.2262 - 1-4 NB = 15.6353 1-4 EEL = -691.8741 VDWAALS = 2780.2252 - EELEC = -21241.2884 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60041.1717 - Density = 0.9881 - DV/DL = -74.4991 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.82 PRESS = 0.0 - Etot = 81.3038 EKtot = 45.3258 EPtot = 66.8094 - BOND = 4.1766 ANGLE = 3.8397 DIHED = 4.0764 - 1-4 NB = 1.4625 1-4 EEL = 4.5883 VDWAALS = 69.7365 - EELEC = 109.8659 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 383.5509 - Density = 0.0063 - DV/DL = 4.4731 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.82 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -73.7557 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -73.7557 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 351000 TIME(PS) = 722.000 TEMP(K) = 296.43 PRESS = 0.0 - Etot = -15618.6824 EKtot = 3517.2798 EPtot = -19135.9622 - BOND = 26.6373 ANGLE = 22.6025 DIHED = 20.7453 - 1-4 NB = 16.3057 1-4 EEL = -682.1682 VDWAALS = 2839.6752 - EELEC = -21379.7599 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59827.3150 - Density = 0.9916 - DV/DL = -65.5629 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 351000 TIME(PS) = 722.000 TEMP(K) = 296.43 PRESS = 0.0 - Etot = -15618.6824 EKtot = 3517.2798 EPtot = -19135.9622 - BOND = 26.6373 ANGLE = 22.6025 DIHED = 20.7453 - 1-4 NB = 16.3057 1-4 EEL = -682.1682 VDWAALS = 2839.6752 - EELEC = -21379.7599 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59827.3150 - Density = 0.9916 - DV/DL = -65.5629 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 352000 TIME(PS) = 724.000 TEMP(K) = 291.08 PRESS = 0.0 - Etot = -15622.0046 EKtot = 3453.7617 EPtot = -19075.7663 - BOND = 19.2853 ANGLE = 23.2899 DIHED = 23.9282 - 1-4 NB = 15.6494 1-4 EEL = -690.9832 VDWAALS = 2653.0894 - EELEC = -21120.0254 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59676.9792 - Density = 0.9941 - DV/DL = -66.3346 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 352000 TIME(PS) = 724.000 TEMP(K) = 291.08 PRESS = 0.0 - Etot = -15622.0046 EKtot = 3453.7617 EPtot = -19075.7663 - BOND = 19.2853 ANGLE = 23.2899 DIHED = 23.9282 - 1-4 NB = 15.6494 1-4 EEL = -690.9832 VDWAALS = 2653.0894 - EELEC = -21120.0254 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59676.9792 - Density = 0.9941 - DV/DL = -66.3346 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 353000 TIME(PS) = 726.000 TEMP(K) = 296.91 PRESS = 0.0 - Etot = -15508.1447 EKtot = 3522.9707 EPtot = -19031.1154 - BOND = 16.8165 ANGLE = 19.8942 DIHED = 23.9692 - 1-4 NB = 14.6020 1-4 EEL = -678.9874 VDWAALS = 2746.8708 - EELEC = -21174.2807 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60333.3261 - Density = 0.9833 - DV/DL = -75.3333 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 353000 TIME(PS) = 726.000 TEMP(K) = 296.91 PRESS = 0.0 - Etot = -15508.1447 EKtot = 3522.9707 EPtot = -19031.1154 - BOND = 16.8165 ANGLE = 19.8942 DIHED = 23.9692 - 1-4 NB = 14.6020 1-4 EEL = -678.9874 VDWAALS = 2746.8708 - EELEC = -21174.2807 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60333.3261 - Density = 0.9833 - DV/DL = -75.3333 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 354000 TIME(PS) = 728.000 TEMP(K) = 300.53 PRESS = 0.0 - Etot = -15463.8535 EKtot = 3565.8918 EPtot = -19029.7454 - BOND = 25.5522 ANGLE = 33.0559 DIHED = 23.0664 - 1-4 NB = 13.2364 1-4 EEL = -682.3299 VDWAALS = 2877.8251 - EELEC = -21320.1515 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59858.5500 - Density = 0.9911 - DV/DL = -70.9151 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 354000 TIME(PS) = 728.000 TEMP(K) = 300.53 PRESS = 0.0 - Etot = -15463.8535 EKtot = 3565.8918 EPtot = -19029.7454 - BOND = 25.5522 ANGLE = 33.0559 DIHED = 23.0664 - 1-4 NB = 13.2364 1-4 EEL = -682.3299 VDWAALS = 2877.8251 - EELEC = -21320.1515 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59858.5500 - Density = 0.9911 - DV/DL = -70.9151 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 355000 TIME(PS) = 730.000 TEMP(K) = 299.24 PRESS = 0.0 - Etot = -15532.0259 EKtot = 3550.6719 EPtot = -19082.6978 - BOND = 23.8030 ANGLE = 29.7331 DIHED = 19.7586 - 1-4 NB = 15.9393 1-4 EEL = -691.0484 VDWAALS = 2672.8964 - EELEC = -21153.7797 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59794.3027 - Density = 0.9921 - DV/DL = -74.0281 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 355000 TIME(PS) = 730.000 TEMP(K) = 299.24 PRESS = 0.0 - Etot = -15532.0259 EKtot = 3550.6719 EPtot = -19082.6978 - BOND = 23.8030 ANGLE = 29.7331 DIHED = 19.7586 - 1-4 NB = 15.9393 1-4 EEL = -691.0484 VDWAALS = 2672.8964 - EELEC = -21153.7797 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59794.3027 - Density = 0.9921 - DV/DL = -74.0281 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 356000 TIME(PS) = 732.000 TEMP(K) = 304.41 PRESS = 0.0 - Etot = -15435.6965 EKtot = 3612.0164 EPtot = -19047.7128 - BOND = 17.4424 ANGLE = 20.6030 DIHED = 20.5076 - 1-4 NB = 14.7406 1-4 EEL = -683.4806 VDWAALS = 2835.7216 - EELEC = -21273.2474 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60206.0344 - Density = 0.9853 - DV/DL = -66.8596 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 356000 TIME(PS) = 732.000 TEMP(K) = 304.41 PRESS = 0.0 - Etot = -15435.6965 EKtot = 3612.0164 EPtot = -19047.7128 - BOND = 17.4424 ANGLE = 20.6030 DIHED = 20.5076 - 1-4 NB = 14.7406 1-4 EEL = -683.4806 VDWAALS = 2835.7216 - EELEC = -21273.2474 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60206.0344 - Density = 0.9853 - DV/DL = -66.8596 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 357000 TIME(PS) = 734.000 TEMP(K) = 297.16 PRESS = 0.0 - Etot = -15644.5845 EKtot = 3526.0083 EPtot = -19170.5928 - BOND = 17.6502 ANGLE = 22.8799 DIHED = 18.7470 - 1-4 NB = 15.2589 1-4 EEL = -690.8302 VDWAALS = 2873.8921 - EELEC = -21428.1907 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59847.5979 - Density = 0.9912 - DV/DL = -73.6865 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 357000 TIME(PS) = 734.000 TEMP(K) = 297.16 PRESS = 0.0 - Etot = -15644.5845 EKtot = 3526.0083 EPtot = -19170.5928 - BOND = 17.6502 ANGLE = 22.8799 DIHED = 18.7470 - 1-4 NB = 15.2589 1-4 EEL = -690.8302 VDWAALS = 2873.8921 - EELEC = -21428.1907 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59847.5979 - Density = 0.9912 - DV/DL = -73.6865 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 358000 TIME(PS) = 736.000 TEMP(K) = 297.73 PRESS = 0.0 - Etot = -15636.3434 EKtot = 3532.7517 EPtot = -19169.0951 - BOND = 27.2342 ANGLE = 17.9075 DIHED = 20.5161 - 1-4 NB = 13.6114 1-4 EEL = -689.4918 VDWAALS = 2947.8716 - EELEC = -21506.7442 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59996.9306 - Density = 0.9888 - DV/DL = -73.4919 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 358000 TIME(PS) = 736.000 TEMP(K) = 297.73 PRESS = 0.0 - Etot = -15636.3434 EKtot = 3532.7517 EPtot = -19169.0951 - BOND = 27.2342 ANGLE = 17.9075 DIHED = 20.5161 - 1-4 NB = 13.6114 1-4 EEL = -689.4918 VDWAALS = 2947.8716 - EELEC = -21506.7442 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59996.9306 - Density = 0.9888 - DV/DL = -73.4919 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 359000 TIME(PS) = 738.000 TEMP(K) = 299.59 PRESS = 0.0 - Etot = -15511.7556 EKtot = 3554.7778 EPtot = -19066.5334 - BOND = 26.3544 ANGLE = 22.3862 DIHED = 17.5478 - 1-4 NB = 17.3589 1-4 EEL = -685.1976 VDWAALS = 2899.5498 - EELEC = -21364.5328 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59846.1650 - Density = 0.9913 - DV/DL = -70.9412 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 359000 TIME(PS) = 738.000 TEMP(K) = 299.59 PRESS = 0.0 - Etot = -15511.7556 EKtot = 3554.7778 EPtot = -19066.5334 - BOND = 26.3544 ANGLE = 22.3862 DIHED = 17.5478 - 1-4 NB = 17.3589 1-4 EEL = -685.1976 VDWAALS = 2899.5498 - EELEC = -21364.5328 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59846.1650 - Density = 0.9913 - DV/DL = -70.9412 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 360000 TIME(PS) = 740.000 TEMP(K) = 287.83 PRESS = 0.0 - Etot = -15665.5351 EKtot = 3415.2393 EPtot = -19080.7743 - BOND = 24.0757 ANGLE = 31.3144 DIHED = 22.0409 - 1-4 NB = 10.9281 1-4 EEL = -676.8264 VDWAALS = 2876.3334 - EELEC = -21368.6405 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59763.5187 - Density = 0.9926 - DV/DL = -80.9233 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 360000 TIME(PS) = 740.000 TEMP(K) = 287.83 PRESS = 0.0 - Etot = -15665.5351 EKtot = 3415.2393 EPtot = -19080.7743 - BOND = 24.0757 ANGLE = 31.3144 DIHED = 22.0409 - 1-4 NB = 10.9281 1-4 EEL = -676.8264 VDWAALS = 2876.3334 - EELEC = -21368.6405 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59763.5187 - Density = 0.9926 - DV/DL = -80.9233 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 361000 TIME(PS) = 742.000 TEMP(K) = 298.66 PRESS = 0.0 - Etot = -15496.9394 EKtot = 3543.7720 EPtot = -19040.7114 - BOND = 19.5502 ANGLE = 27.1370 DIHED = 26.2487 - 1-4 NB = 14.3360 1-4 EEL = -688.2297 VDWAALS = 2724.9720 - EELEC = -21164.7256 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60134.8805 - Density = 0.9865 - DV/DL = -74.4312 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 361000 TIME(PS) = 742.000 TEMP(K) = 298.66 PRESS = 0.0 - Etot = -15496.9394 EKtot = 3543.7720 EPtot = -19040.7114 - BOND = 19.5502 ANGLE = 27.1370 DIHED = 26.2487 - 1-4 NB = 14.3360 1-4 EEL = -688.2297 VDWAALS = 2724.9720 - EELEC = -21164.7256 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60134.8805 - Density = 0.9865 - DV/DL = -74.4312 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 362000 TIME(PS) = 744.000 TEMP(K) = 298.89 PRESS = 0.0 - Etot = -15603.8653 EKtot = 3546.4285 EPtot = -19150.2937 - BOND = 27.0487 ANGLE = 22.7764 DIHED = 23.8785 - 1-4 NB = 17.5814 1-4 EEL = -689.3518 VDWAALS = 2789.1780 - EELEC = -21341.4049 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60129.8960 - Density = 0.9866 - DV/DL = -70.3235 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 362000 TIME(PS) = 744.000 TEMP(K) = 298.89 PRESS = 0.0 - Etot = -15603.8653 EKtot = 3546.4285 EPtot = -19150.2937 - BOND = 27.0487 ANGLE = 22.7764 DIHED = 23.8785 - 1-4 NB = 17.5814 1-4 EEL = -689.3518 VDWAALS = 2789.1780 - EELEC = -21341.4049 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60129.8960 - Density = 0.9866 - DV/DL = -70.3235 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 363000 TIME(PS) = 746.000 TEMP(K) = 298.18 PRESS = 0.0 - Etot = -15650.9561 EKtot = 3538.1113 EPtot = -19189.0674 - BOND = 20.4941 ANGLE = 21.6487 DIHED = 29.0668 - 1-4 NB = 16.0485 1-4 EEL = -697.2931 VDWAALS = 2724.9538 - EELEC = -21303.9860 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60226.2225 - Density = 0.9850 - DV/DL = -76.2678 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 363000 TIME(PS) = 746.000 TEMP(K) = 298.18 PRESS = 0.0 - Etot = -15650.9561 EKtot = 3538.1113 EPtot = -19189.0674 - BOND = 20.4941 ANGLE = 21.6487 DIHED = 29.0668 - 1-4 NB = 16.0485 1-4 EEL = -697.2931 VDWAALS = 2724.9538 - EELEC = -21303.9860 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60226.2225 - Density = 0.9850 - DV/DL = -76.2678 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 364000 TIME(PS) = 748.000 TEMP(K) = 300.66 PRESS = 0.0 - Etot = -15496.0603 EKtot = 3567.5300 EPtot = -19063.5904 - BOND = 23.8683 ANGLE = 27.2029 DIHED = 17.3698 - 1-4 NB = 13.8484 1-4 EEL = -686.2505 VDWAALS = 2823.5303 - EELEC = -21283.1595 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60425.5321 - Density = 0.9818 - DV/DL = -72.7823 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 364000 TIME(PS) = 748.000 TEMP(K) = 300.66 PRESS = 0.0 - Etot = -15496.0603 EKtot = 3567.5300 EPtot = -19063.5904 - BOND = 23.8683 ANGLE = 27.2029 DIHED = 17.3698 - 1-4 NB = 13.8484 1-4 EEL = -686.2505 VDWAALS = 2823.5303 - EELEC = -21283.1595 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60425.5321 - Density = 0.9818 - DV/DL = -72.7823 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 365000 TIME(PS) = 750.000 TEMP(K) = 291.75 PRESS = 0.0 - Etot = -15591.6421 EKtot = 3461.7727 EPtot = -19053.4148 - BOND = 16.6891 ANGLE = 18.1068 DIHED = 20.5496 - 1-4 NB = 14.6235 1-4 EEL = -690.2714 VDWAALS = 2867.4800 - EELEC = -21300.5924 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60304.9358 - Density = 0.9837 - DV/DL = -79.1754 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 365000 TIME(PS) = 750.000 TEMP(K) = 291.75 PRESS = 0.0 - Etot = -15591.6421 EKtot = 3461.7727 EPtot = -19053.4148 - BOND = 16.6891 ANGLE = 18.1068 DIHED = 20.5496 - 1-4 NB = 14.6235 1-4 EEL = -690.2714 VDWAALS = 2867.4800 - EELEC = -21300.5924 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60304.9358 - Density = 0.9837 - DV/DL = -79.1754 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 366000 TIME(PS) = 752.000 TEMP(K) = 300.34 PRESS = 0.0 - Etot = -15492.9391 EKtot = 3563.6633 EPtot = -19056.6024 - BOND = 25.3261 ANGLE = 21.9625 DIHED = 26.8656 - 1-4 NB = 14.0864 1-4 EEL = -691.8799 VDWAALS = 2694.9981 - EELEC = -21147.9612 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.6397 - Density = 0.9878 - DV/DL = -75.5900 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 366000 TIME(PS) = 752.000 TEMP(K) = 300.34 PRESS = 0.0 - Etot = -15492.9391 EKtot = 3563.6633 EPtot = -19056.6024 - BOND = 25.3261 ANGLE = 21.9625 DIHED = 26.8656 - 1-4 NB = 14.0864 1-4 EEL = -691.8799 VDWAALS = 2694.9981 - EELEC = -21147.9612 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.6397 - Density = 0.9878 - DV/DL = -75.5900 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 367000 TIME(PS) = 754.000 TEMP(K) = 297.99 PRESS = 0.0 - Etot = -15461.2973 EKtot = 3535.8052 EPtot = -18997.1025 - BOND = 18.0127 ANGLE = 20.8386 DIHED = 25.0946 - 1-4 NB = 14.7241 1-4 EEL = -688.9147 VDWAALS = 2726.7725 - EELEC = -21113.6303 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.0852 - Density = 0.9878 - DV/DL = -73.9003 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 367000 TIME(PS) = 754.000 TEMP(K) = 297.99 PRESS = 0.0 - Etot = -15461.2973 EKtot = 3535.8052 EPtot = -18997.1025 - BOND = 18.0127 ANGLE = 20.8386 DIHED = 25.0946 - 1-4 NB = 14.7241 1-4 EEL = -688.9147 VDWAALS = 2726.7725 - EELEC = -21113.6303 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.0852 - Density = 0.9878 - DV/DL = -73.9003 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 368000 TIME(PS) = 756.000 TEMP(K) = 291.50 PRESS = 0.0 - Etot = -15566.8329 EKtot = 3458.8040 EPtot = -19025.6369 - BOND = 20.7834 ANGLE = 27.3132 DIHED = 24.0490 - 1-4 NB = 16.1980 1-4 EEL = -685.0634 VDWAALS = 2834.5212 - EELEC = -21263.4384 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59998.7191 - Density = 0.9887 - DV/DL = -69.6148 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 368000 TIME(PS) = 756.000 TEMP(K) = 291.50 PRESS = 0.0 - Etot = -15566.8329 EKtot = 3458.8040 EPtot = -19025.6369 - BOND = 20.7834 ANGLE = 27.3132 DIHED = 24.0490 - 1-4 NB = 16.1980 1-4 EEL = -685.0634 VDWAALS = 2834.5212 - EELEC = -21263.4384 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59998.7191 - Density = 0.9887 - DV/DL = -69.6148 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 369000 TIME(PS) = 758.000 TEMP(K) = 296.15 PRESS = 0.0 - Etot = -15602.4007 EKtot = 3513.9858 EPtot = -19116.3866 - BOND = 17.7849 ANGLE = 19.6035 DIHED = 20.3718 - 1-4 NB = 15.3012 1-4 EEL = -688.3354 VDWAALS = 2775.0618 - EELEC = -21276.1744 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60271.8784 - Density = 0.9843 - DV/DL = -75.0360 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 369000 TIME(PS) = 758.000 TEMP(K) = 296.15 PRESS = 0.0 - Etot = -15602.4007 EKtot = 3513.9858 EPtot = -19116.3866 - BOND = 17.7849 ANGLE = 19.6035 DIHED = 20.3718 - 1-4 NB = 15.3012 1-4 EEL = -688.3354 VDWAALS = 2775.0618 - EELEC = -21276.1744 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60271.8784 - Density = 0.9843 - DV/DL = -75.0360 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 370000 TIME(PS) = 760.000 TEMP(K) = 296.29 PRESS = 0.0 - Etot = -15520.1158 EKtot = 3515.6082 EPtot = -19035.7239 - BOND = 27.6399 ANGLE = 30.0851 DIHED = 20.5162 - 1-4 NB = 16.9911 1-4 EEL = -691.4466 VDWAALS = 2857.7525 - EELEC = -21297.2622 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59586.5774 - Density = 0.9956 - DV/DL = -76.6948 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 370000 TIME(PS) = 760.000 TEMP(K) = 296.29 PRESS = 0.0 - Etot = -15520.1158 EKtot = 3515.6082 EPtot = -19035.7239 - BOND = 27.6399 ANGLE = 30.0851 DIHED = 20.5162 - 1-4 NB = 16.9911 1-4 EEL = -691.4466 VDWAALS = 2857.7525 - EELEC = -21297.2622 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59586.5774 - Density = 0.9956 - DV/DL = -76.6948 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 371000 TIME(PS) = 762.000 TEMP(K) = 297.80 PRESS = 0.0 - Etot = -15446.5369 EKtot = 3533.5522 EPtot = -18980.0892 - BOND = 22.4364 ANGLE = 28.4227 DIHED = 15.9625 - 1-4 NB = 16.2375 1-4 EEL = -694.2330 VDWAALS = 2720.9940 - EELEC = -21089.9094 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60139.6865 - Density = 0.9864 - DV/DL = -67.9308 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 371000 TIME(PS) = 762.000 TEMP(K) = 297.80 PRESS = 0.0 - Etot = -15446.5369 EKtot = 3533.5522 EPtot = -18980.0892 - BOND = 22.4364 ANGLE = 28.4227 DIHED = 15.9625 - 1-4 NB = 16.2375 1-4 EEL = -694.2330 VDWAALS = 2720.9940 - EELEC = -21089.9094 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60139.6865 - Density = 0.9864 - DV/DL = -67.9308 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 372000 TIME(PS) = 764.000 TEMP(K) = 291.55 PRESS = 0.0 - Etot = -15681.5751 EKtot = 3459.4001 EPtot = -19140.9752 - BOND = 19.7293 ANGLE = 20.5329 DIHED = 21.3791 - 1-4 NB = 14.6054 1-4 EEL = -688.1230 VDWAALS = 2855.2706 - EELEC = -21384.3695 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59849.5301 - Density = 0.9912 - DV/DL = -75.0468 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 372000 TIME(PS) = 764.000 TEMP(K) = 291.55 PRESS = 0.0 - Etot = -15681.5751 EKtot = 3459.4001 EPtot = -19140.9752 - BOND = 19.7293 ANGLE = 20.5329 DIHED = 21.3791 - 1-4 NB = 14.6054 1-4 EEL = -688.1230 VDWAALS = 2855.2706 - EELEC = -21384.3695 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59849.5301 - Density = 0.9912 - DV/DL = -75.0468 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 373000 TIME(PS) = 766.000 TEMP(K) = 293.39 PRESS = 0.0 - Etot = -15534.2285 EKtot = 3481.2588 EPtot = -19015.4873 - BOND = 22.6449 ANGLE = 32.3950 DIHED = 27.7378 - 1-4 NB = 13.8176 1-4 EEL = -682.9216 VDWAALS = 2734.2914 - EELEC = -21163.4525 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60080.4750 - Density = 0.9874 - DV/DL = -80.0413 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 373000 TIME(PS) = 766.000 TEMP(K) = 293.39 PRESS = 0.0 - Etot = -15534.2285 EKtot = 3481.2588 EPtot = -19015.4873 - BOND = 22.6449 ANGLE = 32.3950 DIHED = 27.7378 - 1-4 NB = 13.8176 1-4 EEL = -682.9216 VDWAALS = 2734.2914 - EELEC = -21163.4525 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60080.4750 - Density = 0.9874 - DV/DL = -80.0413 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 374000 TIME(PS) = 768.000 TEMP(K) = 303.17 PRESS = 0.0 - Etot = -15455.8546 EKtot = 3597.3054 EPtot = -19053.1600 - BOND = 22.8398 ANGLE = 27.6195 DIHED = 24.7679 - 1-4 NB = 16.7320 1-4 EEL = -693.4819 VDWAALS = 2846.7763 - EELEC = -21298.4136 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59980.2607 - Density = 0.9890 - DV/DL = -80.1312 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 374000 TIME(PS) = 768.000 TEMP(K) = 303.17 PRESS = 0.0 - Etot = -15455.8546 EKtot = 3597.3054 EPtot = -19053.1600 - BOND = 22.8398 ANGLE = 27.6195 DIHED = 24.7679 - 1-4 NB = 16.7320 1-4 EEL = -693.4819 VDWAALS = 2846.7763 - EELEC = -21298.4136 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59980.2607 - Density = 0.9890 - DV/DL = -80.1312 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 375000 TIME(PS) = 770.000 TEMP(K) = 299.17 PRESS = 0.0 - Etot = -15493.2465 EKtot = 3549.7883 EPtot = -19043.0348 - BOND = 21.6195 ANGLE = 23.9766 DIHED = 28.1873 - 1-4 NB = 13.1259 1-4 EEL = -684.1883 VDWAALS = 2684.0401 - EELEC = -21129.7959 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59893.8481 - Density = 0.9905 - DV/DL = -63.1877 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 375000 TIME(PS) = 770.000 TEMP(K) = 299.17 PRESS = 0.0 - Etot = -15493.2465 EKtot = 3549.7883 EPtot = -19043.0348 - BOND = 21.6195 ANGLE = 23.9766 DIHED = 28.1873 - 1-4 NB = 13.1259 1-4 EEL = -684.1883 VDWAALS = 2684.0401 - EELEC = -21129.7959 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59893.8481 - Density = 0.9905 - DV/DL = -63.1877 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 376000 TIME(PS) = 772.000 TEMP(K) = 301.71 PRESS = 0.0 - Etot = -15525.9544 EKtot = 3579.9995 EPtot = -19105.9539 - BOND = 24.5484 ANGLE = 20.0858 DIHED = 28.5606 - 1-4 NB = 17.6872 1-4 EEL = -700.5323 VDWAALS = 2801.7879 - EELEC = -21298.0916 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60196.0516 - Density = 0.9855 - DV/DL = -68.9708 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 376000 TIME(PS) = 772.000 TEMP(K) = 301.71 PRESS = 0.0 - Etot = -15525.9544 EKtot = 3579.9995 EPtot = -19105.9539 - BOND = 24.5484 ANGLE = 20.0858 DIHED = 28.5606 - 1-4 NB = 17.6872 1-4 EEL = -700.5323 VDWAALS = 2801.7879 - EELEC = -21298.0916 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60196.0516 - Density = 0.9855 - DV/DL = -68.9708 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 377000 TIME(PS) = 774.000 TEMP(K) = 299.82 PRESS = 0.0 - Etot = -15461.3441 EKtot = 3557.5400 EPtot = -19018.8841 - BOND = 24.3731 ANGLE = 19.8694 DIHED = 24.8704 - 1-4 NB = 18.1813 1-4 EEL = -700.7021 VDWAALS = 2758.6418 - EELEC = -21164.1180 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60284.3792 - Density = 0.9841 - DV/DL = -77.2650 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 377000 TIME(PS) = 774.000 TEMP(K) = 299.82 PRESS = 0.0 - Etot = -15461.3441 EKtot = 3557.5400 EPtot = -19018.8841 - BOND = 24.3731 ANGLE = 19.8694 DIHED = 24.8704 - 1-4 NB = 18.1813 1-4 EEL = -700.7021 VDWAALS = 2758.6418 - EELEC = -21164.1180 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60284.3792 - Density = 0.9841 - DV/DL = -77.2650 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 378000 TIME(PS) = 776.000 TEMP(K) = 288.31 PRESS = 0.0 - Etot = -15624.7147 EKtot = 3421.0066 EPtot = -19045.7213 - BOND = 23.6721 ANGLE = 21.8388 DIHED = 27.6959 - 1-4 NB = 17.6664 1-4 EEL = -688.9334 VDWAALS = 2707.1102 - EELEC = -21154.7712 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59772.6192 - Density = 0.9925 - DV/DL = -69.3588 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 378000 TIME(PS) = 776.000 TEMP(K) = 288.31 PRESS = 0.0 - Etot = -15624.7147 EKtot = 3421.0066 EPtot = -19045.7213 - BOND = 23.6721 ANGLE = 21.8388 DIHED = 27.6959 - 1-4 NB = 17.6664 1-4 EEL = -688.9334 VDWAALS = 2707.1102 - EELEC = -21154.7712 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59772.6192 - Density = 0.9925 - DV/DL = -69.3588 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 379000 TIME(PS) = 778.000 TEMP(K) = 295.71 PRESS = 0.0 - Etot = -15592.1456 EKtot = 3508.7056 EPtot = -19100.8512 - BOND = 16.2164 ANGLE = 22.2930 DIHED = 22.1044 - 1-4 NB = 15.5781 1-4 EEL = -689.2778 VDWAALS = 2806.7948 - EELEC = -21294.5600 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.0762 - Density = 0.9904 - DV/DL = -74.8906 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 379000 TIME(PS) = 778.000 TEMP(K) = 295.71 PRESS = 0.0 - Etot = -15592.1456 EKtot = 3508.7056 EPtot = -19100.8512 - BOND = 16.2164 ANGLE = 22.2930 DIHED = 22.1044 - 1-4 NB = 15.5781 1-4 EEL = -689.2778 VDWAALS = 2806.7948 - EELEC = -21294.5600 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.0762 - Density = 0.9904 - DV/DL = -74.8906 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 380000 TIME(PS) = 780.000 TEMP(K) = 303.45 PRESS = 0.0 - Etot = -15477.0571 EKtot = 3600.6152 EPtot = -19077.6723 - BOND = 16.9392 ANGLE = 29.5003 DIHED = 17.3097 - 1-4 NB = 16.9388 1-4 EEL = -690.3282 VDWAALS = 2743.3821 - EELEC = -21211.4142 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.0689 - Density = 0.9892 - DV/DL = -74.4681 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 380000 TIME(PS) = 780.000 TEMP(K) = 303.45 PRESS = 0.0 - Etot = -15477.0571 EKtot = 3600.6152 EPtot = -19077.6723 - BOND = 16.9392 ANGLE = 29.5003 DIHED = 17.3097 - 1-4 NB = 16.9388 1-4 EEL = -690.3282 VDWAALS = 2743.3821 - EELEC = -21211.4142 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.0689 - Density = 0.9892 - DV/DL = -74.4681 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 381000 TIME(PS) = 782.000 TEMP(K) = 302.52 PRESS = 0.0 - Etot = -15401.6607 EKtot = 3589.5596 EPtot = -18991.2203 - BOND = 22.3732 ANGLE = 23.0422 DIHED = 23.6321 - 1-4 NB = 13.9315 1-4 EEL = -685.7574 VDWAALS = 2781.2258 - EELEC = -21169.6677 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60103.9804 - Density = 0.9870 - DV/DL = -70.1417 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 381000 TIME(PS) = 782.000 TEMP(K) = 302.52 PRESS = 0.0 - Etot = -15401.6607 EKtot = 3589.5596 EPtot = -18991.2203 - BOND = 22.3732 ANGLE = 23.0422 DIHED = 23.6321 - 1-4 NB = 13.9315 1-4 EEL = -685.7574 VDWAALS = 2781.2258 - EELEC = -21169.6677 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60103.9804 - Density = 0.9870 - DV/DL = -70.1417 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 382000 TIME(PS) = 784.000 TEMP(K) = 299.08 PRESS = 0.0 - Etot = -15406.6421 EKtot = 3548.7769 EPtot = -18955.4189 - BOND = 17.5490 ANGLE = 26.6043 DIHED = 28.5235 - 1-4 NB = 15.0520 1-4 EEL = -698.5139 VDWAALS = 2697.0038 - EELEC = -21041.6376 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60135.1662 - Density = 0.9865 - DV/DL = -77.7322 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 382000 TIME(PS) = 784.000 TEMP(K) = 299.08 PRESS = 0.0 - Etot = -15406.6421 EKtot = 3548.7769 EPtot = -18955.4189 - BOND = 17.5490 ANGLE = 26.6043 DIHED = 28.5235 - 1-4 NB = 15.0520 1-4 EEL = -698.5139 VDWAALS = 2697.0038 - EELEC = -21041.6376 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60135.1662 - Density = 0.9865 - DV/DL = -77.7322 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 383000 TIME(PS) = 786.000 TEMP(K) = 293.86 PRESS = 0.0 - Etot = -15569.6735 EKtot = 3486.7715 EPtot = -19056.4450 - BOND = 24.5852 ANGLE = 21.0569 DIHED = 27.9517 - 1-4 NB = 14.5866 1-4 EEL = -691.7152 VDWAALS = 2782.6163 - EELEC = -21235.5265 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60012.6692 - Density = 0.9885 - DV/DL = -78.6054 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 383000 TIME(PS) = 786.000 TEMP(K) = 293.86 PRESS = 0.0 - Etot = -15569.6735 EKtot = 3486.7715 EPtot = -19056.4450 - BOND = 24.5852 ANGLE = 21.0569 DIHED = 27.9517 - 1-4 NB = 14.5866 1-4 EEL = -691.7152 VDWAALS = 2782.6163 - EELEC = -21235.5265 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60012.6692 - Density = 0.9885 - DV/DL = -78.6054 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 384000 TIME(PS) = 788.000 TEMP(K) = 297.72 PRESS = 0.0 - Etot = -15542.2722 EKtot = 3532.6572 EPtot = -19074.9294 - BOND = 19.5633 ANGLE = 23.8731 DIHED = 32.5358 - 1-4 NB = 17.7042 1-4 EEL = -696.9955 VDWAALS = 2820.1835 - EELEC = -21291.7938 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59867.9383 - Density = 0.9909 - DV/DL = -71.0489 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 384000 TIME(PS) = 788.000 TEMP(K) = 297.72 PRESS = 0.0 - Etot = -15542.2722 EKtot = 3532.6572 EPtot = -19074.9294 - BOND = 19.5633 ANGLE = 23.8731 DIHED = 32.5358 - 1-4 NB = 17.7042 1-4 EEL = -696.9955 VDWAALS = 2820.1835 - EELEC = -21291.7938 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59867.9383 - Density = 0.9909 - DV/DL = -71.0489 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 385000 TIME(PS) = 790.000 TEMP(K) = 301.80 PRESS = 0.0 - Etot = -15499.2305 EKtot = 3581.0205 EPtot = -19080.2510 - BOND = 14.8925 ANGLE = 20.8775 DIHED = 18.1454 - 1-4 NB = 16.9298 1-4 EEL = -697.0795 VDWAALS = 2762.0583 - EELEC = -21216.0752 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59833.3696 - Density = 0.9915 - DV/DL = -81.7033 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 385000 TIME(PS) = 790.000 TEMP(K) = 301.80 PRESS = 0.0 - Etot = -15499.2305 EKtot = 3581.0205 EPtot = -19080.2510 - BOND = 14.8925 ANGLE = 20.8775 DIHED = 18.1454 - 1-4 NB = 16.9298 1-4 EEL = -697.0795 VDWAALS = 2762.0583 - EELEC = -21216.0752 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59833.3696 - Density = 0.9915 - DV/DL = -81.7033 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 386000 TIME(PS) = 792.000 TEMP(K) = 294.29 PRESS = 0.0 - Etot = -15563.0836 EKtot = 3491.8716 EPtot = -19054.9552 - BOND = 19.4789 ANGLE = 21.5369 DIHED = 22.2369 - 1-4 NB = 16.3381 1-4 EEL = -685.2390 VDWAALS = 2709.0803 - EELEC = -21158.3873 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60076.3107 - Density = 0.9875 - DV/DL = -76.0457 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 386000 TIME(PS) = 792.000 TEMP(K) = 294.29 PRESS = 0.0 - Etot = -15563.0836 EKtot = 3491.8716 EPtot = -19054.9552 - BOND = 19.4789 ANGLE = 21.5369 DIHED = 22.2369 - 1-4 NB = 16.3381 1-4 EEL = -685.2390 VDWAALS = 2709.0803 - EELEC = -21158.3873 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60076.3107 - Density = 0.9875 - DV/DL = -76.0457 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 387000 TIME(PS) = 794.000 TEMP(K) = 297.80 PRESS = 0.0 - Etot = -15579.9178 EKtot = 3533.5793 EPtot = -19113.4971 - BOND = 27.1952 ANGLE = 18.9618 DIHED = 26.7819 - 1-4 NB = 18.7109 1-4 EEL = -695.2473 VDWAALS = 2878.7212 - EELEC = -21388.6207 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60057.1852 - Density = 0.9878 - DV/DL = -75.7399 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 387000 TIME(PS) = 794.000 TEMP(K) = 297.80 PRESS = 0.0 - Etot = -15579.9178 EKtot = 3533.5793 EPtot = -19113.4971 - BOND = 27.1952 ANGLE = 18.9618 DIHED = 26.7819 - 1-4 NB = 18.7109 1-4 EEL = -695.2473 VDWAALS = 2878.7212 - EELEC = -21388.6207 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60057.1852 - Density = 0.9878 - DV/DL = -75.7399 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 388000 TIME(PS) = 796.000 TEMP(K) = 294.12 PRESS = 0.0 - Etot = -15589.2291 EKtot = 3489.8311 EPtot = -19079.0601 - BOND = 21.7771 ANGLE = 29.9104 DIHED = 24.5464 - 1-4 NB = 14.3254 1-4 EEL = -693.5221 VDWAALS = 2792.0153 - EELEC = -21268.1127 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60080.2187 - Density = 0.9874 - DV/DL = -71.0027 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 388000 TIME(PS) = 796.000 TEMP(K) = 294.12 PRESS = 0.0 - Etot = -15589.2291 EKtot = 3489.8311 EPtot = -19079.0601 - BOND = 21.7771 ANGLE = 29.9104 DIHED = 24.5464 - 1-4 NB = 14.3254 1-4 EEL = -693.5221 VDWAALS = 2792.0153 - EELEC = -21268.1127 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60080.2187 - Density = 0.9874 - DV/DL = -71.0027 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 389000 TIME(PS) = 798.000 TEMP(K) = 299.66 PRESS = 0.0 - Etot = -15475.7061 EKtot = 3555.5732 EPtot = -19031.2793 - BOND = 23.2880 ANGLE = 27.8766 DIHED = 25.1159 - 1-4 NB = 15.4848 1-4 EEL = -697.6038 VDWAALS = 2856.3993 - EELEC = -21281.8402 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59929.1937 - Density = 0.9899 - DV/DL = -74.8423 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 389000 TIME(PS) = 798.000 TEMP(K) = 299.66 PRESS = 0.0 - Etot = -15475.7061 EKtot = 3555.5732 EPtot = -19031.2793 - BOND = 23.2880 ANGLE = 27.8766 DIHED = 25.1159 - 1-4 NB = 15.4848 1-4 EEL = -697.6038 VDWAALS = 2856.3993 - EELEC = -21281.8402 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59929.1937 - Density = 0.9899 - DV/DL = -74.8423 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 390000 TIME(PS) = 800.000 TEMP(K) = 291.12 PRESS = 0.0 - Etot = -15644.6428 EKtot = 3454.2727 EPtot = -19098.9155 - BOND = 20.5075 ANGLE = 25.7802 DIHED = 27.7053 - 1-4 NB = 16.7062 1-4 EEL = -693.6517 VDWAALS = 2806.8771 - EELEC = -21302.8401 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59918.1257 - Density = 0.9901 - DV/DL = -72.3155 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 390000 TIME(PS) = 800.000 TEMP(K) = 291.12 PRESS = 0.0 - Etot = -15644.6428 EKtot = 3454.2727 EPtot = -19098.9155 - BOND = 20.5075 ANGLE = 25.7802 DIHED = 27.7053 - 1-4 NB = 16.7062 1-4 EEL = -693.6517 VDWAALS = 2806.8771 - EELEC = -21302.8401 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59918.1257 - Density = 0.9901 - DV/DL = -72.3155 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 391000 TIME(PS) = 802.000 TEMP(K) = 297.82 PRESS = 0.0 - Etot = -15658.0567 EKtot = 3533.7859 EPtot = -19191.8426 - BOND = 21.6658 ANGLE = 19.6023 DIHED = 26.0668 - 1-4 NB = 16.3521 1-4 EEL = -685.2939 VDWAALS = 2827.5949 - EELEC = -21417.8306 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59832.2629 - Density = 0.9915 - DV/DL = -74.0144 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 391000 TIME(PS) = 802.000 TEMP(K) = 297.82 PRESS = 0.0 - Etot = -15658.0567 EKtot = 3533.7859 EPtot = -19191.8426 - BOND = 21.6658 ANGLE = 19.6023 DIHED = 26.0668 - 1-4 NB = 16.3521 1-4 EEL = -685.2939 VDWAALS = 2827.5949 - EELEC = -21417.8306 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59832.2629 - Density = 0.9915 - DV/DL = -74.0144 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 392000 TIME(PS) = 804.000 TEMP(K) = 297.56 PRESS = 0.0 - Etot = -15579.0292 EKtot = 3530.6489 EPtot = -19109.6782 - BOND = 22.6954 ANGLE = 23.9548 DIHED = 24.9154 - 1-4 NB = 14.6951 1-4 EEL = -689.1852 VDWAALS = 2752.5405 - EELEC = -21259.2942 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60109.5768 - Density = 0.9869 - DV/DL = -82.9170 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 392000 TIME(PS) = 804.000 TEMP(K) = 297.56 PRESS = 0.0 - Etot = -15579.0292 EKtot = 3530.6489 EPtot = -19109.6782 - BOND = 22.6954 ANGLE = 23.9548 DIHED = 24.9154 - 1-4 NB = 14.6951 1-4 EEL = -689.1852 VDWAALS = 2752.5405 - EELEC = -21259.2942 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60109.5768 - Density = 0.9869 - DV/DL = -82.9170 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 393000 TIME(PS) = 806.000 TEMP(K) = 295.66 PRESS = 0.0 - Etot = -15545.8780 EKtot = 3508.2070 EPtot = -19054.0850 - BOND = 17.1952 ANGLE = 27.6498 DIHED = 25.1231 - 1-4 NB = 14.6131 1-4 EEL = -692.2511 VDWAALS = 2749.9667 - EELEC = -21196.3819 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59976.4390 - Density = 0.9891 - DV/DL = -69.8032 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 393000 TIME(PS) = 806.000 TEMP(K) = 295.66 PRESS = 0.0 - Etot = -15545.8780 EKtot = 3508.2070 EPtot = -19054.0850 - BOND = 17.1952 ANGLE = 27.6498 DIHED = 25.1231 - 1-4 NB = 14.6131 1-4 EEL = -692.2511 VDWAALS = 2749.9667 - EELEC = -21196.3819 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59976.4390 - Density = 0.9891 - DV/DL = -69.8032 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 394000 TIME(PS) = 808.000 TEMP(K) = 292.39 PRESS = 0.0 - Etot = -15733.0712 EKtot = 3469.3857 EPtot = -19202.4569 - BOND = 21.4063 ANGLE = 34.8884 DIHED = 27.2215 - 1-4 NB = 10.6886 1-4 EEL = -687.0314 VDWAALS = 2899.4984 - EELEC = -21509.1288 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59469.0675 - Density = 0.9976 - DV/DL = -70.6062 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 394000 TIME(PS) = 808.000 TEMP(K) = 292.39 PRESS = 0.0 - Etot = -15733.0712 EKtot = 3469.3857 EPtot = -19202.4569 - BOND = 21.4063 ANGLE = 34.8884 DIHED = 27.2215 - 1-4 NB = 10.6886 1-4 EEL = -687.0314 VDWAALS = 2899.4984 - EELEC = -21509.1288 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59469.0675 - Density = 0.9976 - DV/DL = -70.6062 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 395000 TIME(PS) = 810.000 TEMP(K) = 290.21 PRESS = 0.0 - Etot = -15773.9914 EKtot = 3443.4595 EPtot = -19217.4509 - BOND = 20.2028 ANGLE = 20.0531 DIHED = 28.2817 - 1-4 NB = 12.6537 1-4 EEL = -681.0435 VDWAALS = 2709.0558 - EELEC = -21326.6545 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59863.3760 - Density = 0.9910 - DV/DL = -80.5838 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 395000 TIME(PS) = 810.000 TEMP(K) = 290.21 PRESS = 0.0 - Etot = -15773.9914 EKtot = 3443.4595 EPtot = -19217.4509 - BOND = 20.2028 ANGLE = 20.0531 DIHED = 28.2817 - 1-4 NB = 12.6537 1-4 EEL = -681.0435 VDWAALS = 2709.0558 - EELEC = -21326.6545 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59863.3760 - Density = 0.9910 - DV/DL = -80.5838 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 396000 TIME(PS) = 812.000 TEMP(K) = 301.92 PRESS = 0.0 - Etot = -15611.3123 EKtot = 3582.4976 EPtot = -19193.8099 - BOND = 24.1260 ANGLE = 23.9872 DIHED = 25.8956 - 1-4 NB = 17.3362 1-4 EEL = -697.7502 VDWAALS = 2834.1145 - EELEC = -21421.5192 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59830.2961 - Density = 0.9915 - DV/DL = -69.2266 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 396000 TIME(PS) = 812.000 TEMP(K) = 301.92 PRESS = 0.0 - Etot = -15611.3123 EKtot = 3582.4976 EPtot = -19193.8099 - BOND = 24.1260 ANGLE = 23.9872 DIHED = 25.8956 - 1-4 NB = 17.3362 1-4 EEL = -697.7502 VDWAALS = 2834.1145 - EELEC = -21421.5192 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59830.2961 - Density = 0.9915 - DV/DL = -69.2266 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 397000 TIME(PS) = 814.000 TEMP(K) = 298.87 PRESS = 0.0 - Etot = -15580.9005 EKtot = 3546.2109 EPtot = -19127.1115 - BOND = 16.0529 ANGLE = 24.3249 DIHED = 28.0114 - 1-4 NB = 16.2814 1-4 EEL = -689.3371 VDWAALS = 2820.7239 - EELEC = -21343.1689 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59830.7572 - Density = 0.9915 - DV/DL = -75.2779 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 397000 TIME(PS) = 814.000 TEMP(K) = 298.87 PRESS = 0.0 - Etot = -15580.9005 EKtot = 3546.2109 EPtot = -19127.1115 - BOND = 16.0529 ANGLE = 24.3249 DIHED = 28.0114 - 1-4 NB = 16.2814 1-4 EEL = -689.3371 VDWAALS = 2820.7239 - EELEC = -21343.1689 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59830.7572 - Density = 0.9915 - DV/DL = -75.2779 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 398000 TIME(PS) = 816.000 TEMP(K) = 293.02 PRESS = 0.0 - Etot = -15592.3337 EKtot = 3476.7891 EPtot = -19069.1228 - BOND = 24.6414 ANGLE = 26.8260 DIHED = 23.0478 - 1-4 NB = 16.6307 1-4 EEL = -691.2019 VDWAALS = 2843.3997 - EELEC = -21312.4665 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60068.4259 - Density = 0.9876 - DV/DL = -77.4242 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 398000 TIME(PS) = 816.000 TEMP(K) = 293.02 PRESS = 0.0 - Etot = -15592.3337 EKtot = 3476.7891 EPtot = -19069.1228 - BOND = 24.6414 ANGLE = 26.8260 DIHED = 23.0478 - 1-4 NB = 16.6307 1-4 EEL = -691.2019 VDWAALS = 2843.3997 - EELEC = -21312.4665 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60068.4259 - Density = 0.9876 - DV/DL = -77.4242 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 399000 TIME(PS) = 818.000 TEMP(K) = 295.33 PRESS = 0.0 - Etot = -15570.5294 EKtot = 3504.2678 EPtot = -19074.7972 - BOND = 21.4591 ANGLE = 25.8644 DIHED = 21.2631 - 1-4 NB = 17.8938 1-4 EEL = -694.7700 VDWAALS = 2675.6694 - EELEC = -21142.1771 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60571.0628 - Density = 0.9794 - DV/DL = -73.7256 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 399000 TIME(PS) = 818.000 TEMP(K) = 295.33 PRESS = 0.0 - Etot = -15570.5294 EKtot = 3504.2678 EPtot = -19074.7972 - BOND = 21.4591 ANGLE = 25.8644 DIHED = 21.2631 - 1-4 NB = 17.8938 1-4 EEL = -694.7700 VDWAALS = 2675.6694 - EELEC = -21142.1771 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60571.0628 - Density = 0.9794 - DV/DL = -73.7256 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 298.51 PRESS = 0.0 - Etot = -15426.2039 EKtot = 3541.9597 EPtot = -18968.1637 - BOND = 23.6779 ANGLE = 25.0032 DIHED = 28.5315 - 1-4 NB = 15.6663 1-4 EEL = -704.6010 VDWAALS = 2652.8763 - EELEC = -21009.3178 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59845.3190 - Density = 0.9913 - DV/DL = -72.7483 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 298.51 PRESS = 0.0 - Etot = -15426.2039 EKtot = 3541.9597 EPtot = -18968.1637 - BOND = 23.6779 ANGLE = 25.0032 DIHED = 28.5315 - 1-4 NB = 15.6663 1-4 EEL = -704.6010 VDWAALS = 2652.8763 - EELEC = -21009.3178 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59845.3190 - Density = 0.9913 - DV/DL = -72.7483 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 297.13 PRESS = 0.0 - Etot = -15557.2308 EKtot = 3525.6261 EPtot = -19082.8569 - BOND = 21.1629 ANGLE = 24.0110 DIHED = 23.6612 - 1-4 NB = 15.6668 1-4 EEL = -691.2597 VDWAALS = 2783.1583 - EELEC = -21259.2573 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60003.4755 - Density = 0.9887 - DV/DL = -73.9566 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.97 PRESS = 0.0 - Etot = 82.2291 EKtot = 47.0685 EPtot = 67.4258 - BOND = 3.8948 ANGLE = 3.9456 DIHED = 3.8393 - 1-4 NB = 1.5028 1-4 EEL = 4.4495 VDWAALS = 68.2844 - EELEC = 109.0937 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 239.5999 - Density = 0.0040 - DV/DL = 4.3299 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 297.13 PRESS = 0.0 - Etot = -15557.2308 EKtot = 3525.6261 EPtot = -19082.8569 - BOND = 21.1629 ANGLE = 24.0110 DIHED = 23.6612 - 1-4 NB = 15.6668 1-4 EEL = -691.2597 VDWAALS = 2783.1583 - EELEC = -21259.2573 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60003.4755 - Density = 0.9887 - DV/DL = -73.9566 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.97 PRESS = 0.0 - Etot = 82.2291 EKtot = 47.0685 EPtot = 67.4258 - BOND = 3.8948 ANGLE = 3.9456 DIHED = 3.8393 - 1-4 NB = 1.5028 1-4 EEL = 4.4495 VDWAALS = 68.2844 - EELEC = 109.0937 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 239.5999 - Density = 0.0040 - DV/DL = 4.3299 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.97 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -73.2168 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -73.2168 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 401000 TIME(PS) = 822.000 TEMP(K) = 298.78 PRESS = 0.0 - Etot = -15433.8209 EKtot = 3545.1970 EPtot = -18979.0179 - BOND = 21.4344 ANGLE = 19.0375 DIHED = 31.2701 - 1-4 NB = 21.2332 1-4 EEL = -695.4881 VDWAALS = 2861.6569 - EELEC = -21238.1619 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60340.5797 - Density = 0.9831 - DV/DL = -83.5374 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 401000 TIME(PS) = 822.000 TEMP(K) = 298.78 PRESS = 0.0 - Etot = -15433.8209 EKtot = 3545.1970 EPtot = -18979.0179 - BOND = 21.4344 ANGLE = 19.0375 DIHED = 31.2701 - 1-4 NB = 21.2332 1-4 EEL = -695.4881 VDWAALS = 2861.6569 - EELEC = -21238.1619 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60340.5797 - Density = 0.9831 - DV/DL = -83.5374 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 402000 TIME(PS) = 824.000 TEMP(K) = 294.94 PRESS = 0.0 - Etot = -15581.7117 EKtot = 3499.6274 EPtot = -19081.3391 - BOND = 23.1369 ANGLE = 32.8968 DIHED = 28.1704 - 1-4 NB = 15.2160 1-4 EEL = -694.6769 VDWAALS = 2896.0847 - EELEC = -21382.1670 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59814.9709 - Density = 0.9918 - DV/DL = -76.6230 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 402000 TIME(PS) = 824.000 TEMP(K) = 294.94 PRESS = 0.0 - Etot = -15581.7117 EKtot = 3499.6274 EPtot = -19081.3391 - BOND = 23.1369 ANGLE = 32.8968 DIHED = 28.1704 - 1-4 NB = 15.2160 1-4 EEL = -694.6769 VDWAALS = 2896.0847 - EELEC = -21382.1670 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59814.9709 - Density = 0.9918 - DV/DL = -76.6230 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 403000 TIME(PS) = 826.000 TEMP(K) = 296.38 PRESS = 0.0 - Etot = -15546.9027 EKtot = 3516.6870 EPtot = -19063.5897 - BOND = 15.4978 ANGLE = 29.4507 DIHED = 32.1106 - 1-4 NB = 15.2340 1-4 EEL = -687.7385 VDWAALS = 2757.5081 - EELEC = -21225.6523 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60531.9190 - Density = 0.9800 - DV/DL = -77.9285 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 403000 TIME(PS) = 826.000 TEMP(K) = 296.38 PRESS = 0.0 - Etot = -15546.9027 EKtot = 3516.6870 EPtot = -19063.5897 - BOND = 15.4978 ANGLE = 29.4507 DIHED = 32.1106 - 1-4 NB = 15.2340 1-4 EEL = -687.7385 VDWAALS = 2757.5081 - EELEC = -21225.6523 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60531.9190 - Density = 0.9800 - DV/DL = -77.9285 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 404000 TIME(PS) = 828.000 TEMP(K) = 295.45 PRESS = 0.0 - Etot = -15546.7208 EKtot = 3505.6450 EPtot = -19052.3658 - BOND = 31.9959 ANGLE = 14.9959 DIHED = 24.8263 - 1-4 NB = 17.4277 1-4 EEL = -694.0577 VDWAALS = 2844.5390 - EELEC = -21292.0929 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60202.5491 - Density = 0.9854 - DV/DL = -81.4630 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 404000 TIME(PS) = 828.000 TEMP(K) = 295.45 PRESS = 0.0 - Etot = -15546.7208 EKtot = 3505.6450 EPtot = -19052.3658 - BOND = 31.9959 ANGLE = 14.9959 DIHED = 24.8263 - 1-4 NB = 17.4277 1-4 EEL = -694.0577 VDWAALS = 2844.5390 - EELEC = -21292.0929 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60202.5491 - Density = 0.9854 - DV/DL = -81.4630 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 405000 TIME(PS) = 830.000 TEMP(K) = 294.22 PRESS = 0.0 - Etot = -15562.7230 EKtot = 3491.1248 EPtot = -19053.8478 - BOND = 18.9686 ANGLE = 21.9220 DIHED = 21.2407 - 1-4 NB = 16.6501 1-4 EEL = -690.6697 VDWAALS = 2789.7589 - EELEC = -21231.7183 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59888.3274 - Density = 0.9906 - DV/DL = -78.6904 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 405000 TIME(PS) = 830.000 TEMP(K) = 294.22 PRESS = 0.0 - Etot = -15562.7230 EKtot = 3491.1248 EPtot = -19053.8478 - BOND = 18.9686 ANGLE = 21.9220 DIHED = 21.2407 - 1-4 NB = 16.6501 1-4 EEL = -690.6697 VDWAALS = 2789.7589 - EELEC = -21231.7183 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59888.3274 - Density = 0.9906 - DV/DL = -78.6904 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 406000 TIME(PS) = 832.000 TEMP(K) = 297.84 PRESS = 0.0 - Etot = -15594.9482 EKtot = 3533.9971 EPtot = -19128.9453 - BOND = 14.5937 ANGLE = 23.7237 DIHED = 22.2719 - 1-4 NB = 13.3808 1-4 EEL = -686.6475 VDWAALS = 2889.6157 - EELEC = -21405.8835 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.8537 - Density = 0.9904 - DV/DL = -78.6193 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 406000 TIME(PS) = 832.000 TEMP(K) = 297.84 PRESS = 0.0 - Etot = -15594.9482 EKtot = 3533.9971 EPtot = -19128.9453 - BOND = 14.5937 ANGLE = 23.7237 DIHED = 22.2719 - 1-4 NB = 13.3808 1-4 EEL = -686.6475 VDWAALS = 2889.6157 - EELEC = -21405.8835 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.8537 - Density = 0.9904 - DV/DL = -78.6193 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 407000 TIME(PS) = 834.000 TEMP(K) = 301.46 PRESS = 0.0 - Etot = -15420.5290 EKtot = 3577.0107 EPtot = -18997.5398 - BOND = 19.7217 ANGLE = 22.5959 DIHED = 28.7104 - 1-4 NB = 15.9502 1-4 EEL = -696.1326 VDWAALS = 2790.9786 - EELEC = -21179.3641 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60300.9247 - Density = 0.9838 - DV/DL = -68.9039 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 407000 TIME(PS) = 834.000 TEMP(K) = 301.46 PRESS = 0.0 - Etot = -15420.5290 EKtot = 3577.0107 EPtot = -18997.5398 - BOND = 19.7217 ANGLE = 22.5959 DIHED = 28.7104 - 1-4 NB = 15.9502 1-4 EEL = -696.1326 VDWAALS = 2790.9786 - EELEC = -21179.3641 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60300.9247 - Density = 0.9838 - DV/DL = -68.9039 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 408000 TIME(PS) = 836.000 TEMP(K) = 286.21 PRESS = 0.0 - Etot = -15748.4770 EKtot = 3396.0134 EPtot = -19144.4905 - BOND = 22.2210 ANGLE = 34.4229 DIHED = 23.6589 - 1-4 NB = 16.8367 1-4 EEL = -695.0474 VDWAALS = 2772.2705 - EELEC = -21318.8531 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60241.2378 - Density = 0.9848 - DV/DL = -71.4235 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 408000 TIME(PS) = 836.000 TEMP(K) = 286.21 PRESS = 0.0 - Etot = -15748.4770 EKtot = 3396.0134 EPtot = -19144.4905 - BOND = 22.2210 ANGLE = 34.4229 DIHED = 23.6589 - 1-4 NB = 16.8367 1-4 EEL = -695.0474 VDWAALS = 2772.2705 - EELEC = -21318.8531 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60241.2378 - Density = 0.9848 - DV/DL = -71.4235 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 409000 TIME(PS) = 838.000 TEMP(K) = 303.04 PRESS = 0.0 - Etot = -15581.8225 EKtot = 3595.7844 EPtot = -19177.6069 - BOND = 22.2036 ANGLE = 19.2616 DIHED = 25.4598 - 1-4 NB = 15.1214 1-4 EEL = -695.3346 VDWAALS = 2804.9225 - EELEC = -21369.2413 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60018.7701 - Density = 0.9884 - DV/DL = -77.7868 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 409000 TIME(PS) = 838.000 TEMP(K) = 303.04 PRESS = 0.0 - Etot = -15581.8225 EKtot = 3595.7844 EPtot = -19177.6069 - BOND = 22.2036 ANGLE = 19.2616 DIHED = 25.4598 - 1-4 NB = 15.1214 1-4 EEL = -695.3346 VDWAALS = 2804.9225 - EELEC = -21369.2413 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60018.7701 - Density = 0.9884 - DV/DL = -77.7868 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 410000 TIME(PS) = 840.000 TEMP(K) = 301.90 PRESS = 0.0 - Etot = -15588.3320 EKtot = 3582.2585 EPtot = -19170.5905 - BOND = 16.7587 ANGLE = 19.0437 DIHED = 23.9765 - 1-4 NB = 16.4415 1-4 EEL = -685.5388 VDWAALS = 2805.9916 - EELEC = -21367.2638 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59746.1739 - Density = 0.9929 - DV/DL = -67.9487 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 410000 TIME(PS) = 840.000 TEMP(K) = 301.90 PRESS = 0.0 - Etot = -15588.3320 EKtot = 3582.2585 EPtot = -19170.5905 - BOND = 16.7587 ANGLE = 19.0437 DIHED = 23.9765 - 1-4 NB = 16.4415 1-4 EEL = -685.5388 VDWAALS = 2805.9916 - EELEC = -21367.2638 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59746.1739 - Density = 0.9929 - DV/DL = -67.9487 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 411000 TIME(PS) = 842.000 TEMP(K) = 300.89 PRESS = 0.0 - Etot = -15515.9761 EKtot = 3570.2058 EPtot = -19086.1819 - BOND = 18.9530 ANGLE = 16.7396 DIHED = 20.7726 - 1-4 NB = 16.0281 1-4 EEL = -690.9142 VDWAALS = 2797.1717 - EELEC = -21264.9327 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59618.2439 - Density = 0.9951 - DV/DL = -78.9048 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 411000 TIME(PS) = 842.000 TEMP(K) = 300.89 PRESS = 0.0 - Etot = -15515.9761 EKtot = 3570.2058 EPtot = -19086.1819 - BOND = 18.9530 ANGLE = 16.7396 DIHED = 20.7726 - 1-4 NB = 16.0281 1-4 EEL = -690.9142 VDWAALS = 2797.1717 - EELEC = -21264.9327 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59618.2439 - Density = 0.9951 - DV/DL = -78.9048 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 412000 TIME(PS) = 844.000 TEMP(K) = 301.74 PRESS = 0.0 - Etot = -15488.1161 EKtot = 3580.2671 EPtot = -19068.3832 - BOND = 16.2141 ANGLE = 28.3519 DIHED = 16.9418 - 1-4 NB = 15.4572 1-4 EEL = -687.3635 VDWAALS = 2838.9849 - EELEC = -21296.9696 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59400.5936 - Density = 0.9987 - DV/DL = -72.6889 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 412000 TIME(PS) = 844.000 TEMP(K) = 301.74 PRESS = 0.0 - Etot = -15488.1161 EKtot = 3580.2671 EPtot = -19068.3832 - BOND = 16.2141 ANGLE = 28.3519 DIHED = 16.9418 - 1-4 NB = 15.4572 1-4 EEL = -687.3635 VDWAALS = 2838.9849 - EELEC = -21296.9696 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59400.5936 - Density = 0.9987 - DV/DL = -72.6889 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 413000 TIME(PS) = 846.000 TEMP(K) = 310.24 PRESS = 0.0 - Etot = -15335.1806 EKtot = 3681.1626 EPtot = -19016.3432 - BOND = 17.3007 ANGLE = 29.0082 DIHED = 20.9510 - 1-4 NB = 15.1453 1-4 EEL = -685.3144 VDWAALS = 2694.1068 - EELEC = -21107.5407 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59982.5351 - Density = 0.9890 - DV/DL = -75.6840 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 413000 TIME(PS) = 846.000 TEMP(K) = 310.24 PRESS = 0.0 - Etot = -15335.1806 EKtot = 3681.1626 EPtot = -19016.3432 - BOND = 17.3007 ANGLE = 29.0082 DIHED = 20.9510 - 1-4 NB = 15.1453 1-4 EEL = -685.3144 VDWAALS = 2694.1068 - EELEC = -21107.5407 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59982.5351 - Density = 0.9890 - DV/DL = -75.6840 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 414000 TIME(PS) = 848.000 TEMP(K) = 305.58 PRESS = 0.0 - Etot = -15480.6833 EKtot = 3625.8257 EPtot = -19106.5089 - BOND = 19.6519 ANGLE = 25.4160 DIHED = 21.4078 - 1-4 NB = 14.9343 1-4 EEL = -685.2679 VDWAALS = 2652.1467 - EELEC = -21154.7977 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60423.1501 - Density = 0.9818 - DV/DL = -73.7211 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 414000 TIME(PS) = 848.000 TEMP(K) = 305.58 PRESS = 0.0 - Etot = -15480.6833 EKtot = 3625.8257 EPtot = -19106.5089 - BOND = 19.6519 ANGLE = 25.4160 DIHED = 21.4078 - 1-4 NB = 14.9343 1-4 EEL = -685.2679 VDWAALS = 2652.1467 - EELEC = -21154.7977 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60423.1501 - Density = 0.9818 - DV/DL = -73.7211 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 415000 TIME(PS) = 850.000 TEMP(K) = 292.99 PRESS = 0.0 - Etot = -15545.1320 EKtot = 3476.5227 EPtot = -19021.6548 - BOND = 21.0578 ANGLE = 26.8450 DIHED = 20.7423 - 1-4 NB = 15.3098 1-4 EEL = -688.4167 VDWAALS = 2665.2326 - EELEC = -21082.4255 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60936.3450 - Density = 0.9735 - DV/DL = -74.3463 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 415000 TIME(PS) = 850.000 TEMP(K) = 292.99 PRESS = 0.0 - Etot = -15545.1320 EKtot = 3476.5227 EPtot = -19021.6548 - BOND = 21.0578 ANGLE = 26.8450 DIHED = 20.7423 - 1-4 NB = 15.3098 1-4 EEL = -688.4167 VDWAALS = 2665.2326 - EELEC = -21082.4255 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60936.3450 - Density = 0.9735 - DV/DL = -74.3463 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 416000 TIME(PS) = 852.000 TEMP(K) = 301.17 PRESS = 0.0 - Etot = -15451.4623 EKtot = 3573.5669 EPtot = -19025.0292 - BOND = 19.5251 ANGLE = 24.9459 DIHED = 21.1946 - 1-4 NB = 16.8258 1-4 EEL = -687.2252 VDWAALS = 2817.7186 - EELEC = -21238.0139 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60138.6170 - Density = 0.9864 - DV/DL = -77.6617 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 416000 TIME(PS) = 852.000 TEMP(K) = 301.17 PRESS = 0.0 - Etot = -15451.4623 EKtot = 3573.5669 EPtot = -19025.0292 - BOND = 19.5251 ANGLE = 24.9459 DIHED = 21.1946 - 1-4 NB = 16.8258 1-4 EEL = -687.2252 VDWAALS = 2817.7186 - EELEC = -21238.0139 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60138.6170 - Density = 0.9864 - DV/DL = -77.6617 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 417000 TIME(PS) = 854.000 TEMP(K) = 297.36 PRESS = 0.0 - Etot = -15512.0848 EKtot = 3528.3179 EPtot = -19040.4027 - BOND = 17.8102 ANGLE = 22.1386 DIHED = 20.0822 - 1-4 NB = 19.5484 1-4 EEL = -696.7374 VDWAALS = 2904.2772 - EELEC = -21327.5220 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60040.4139 - Density = 0.9881 - DV/DL = -72.0604 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 417000 TIME(PS) = 854.000 TEMP(K) = 297.36 PRESS = 0.0 - Etot = -15512.0848 EKtot = 3528.3179 EPtot = -19040.4027 - BOND = 17.8102 ANGLE = 22.1386 DIHED = 20.0822 - 1-4 NB = 19.5484 1-4 EEL = -696.7374 VDWAALS = 2904.2772 - EELEC = -21327.5220 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60040.4139 - Density = 0.9881 - DV/DL = -72.0604 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 418000 TIME(PS) = 856.000 TEMP(K) = 289.53 PRESS = 0.0 - Etot = -15698.2043 EKtot = 3435.3948 EPtot = -19133.5991 - BOND = 23.2233 ANGLE = 29.0703 DIHED = 21.3629 - 1-4 NB = 17.0341 1-4 EEL = -694.7584 VDWAALS = 2743.4419 - EELEC = -21272.9733 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59734.8298 - Density = 0.9931 - DV/DL = -77.8585 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 418000 TIME(PS) = 856.000 TEMP(K) = 289.53 PRESS = 0.0 - Etot = -15698.2043 EKtot = 3435.3948 EPtot = -19133.5991 - BOND = 23.2233 ANGLE = 29.0703 DIHED = 21.3629 - 1-4 NB = 17.0341 1-4 EEL = -694.7584 VDWAALS = 2743.4419 - EELEC = -21272.9733 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59734.8298 - Density = 0.9931 - DV/DL = -77.8585 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 419000 TIME(PS) = 858.000 TEMP(K) = 295.21 PRESS = 0.0 - Etot = -15598.9095 EKtot = 3502.7905 EPtot = -19101.7000 - BOND = 19.1628 ANGLE = 17.3665 DIHED = 24.2837 - 1-4 NB = 16.3918 1-4 EEL = -687.3509 VDWAALS = 2757.0238 - EELEC = -21248.5778 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60013.9631 - Density = 0.9885 - DV/DL = -69.4264 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 419000 TIME(PS) = 858.000 TEMP(K) = 295.21 PRESS = 0.0 - Etot = -15598.9095 EKtot = 3502.7905 EPtot = -19101.7000 - BOND = 19.1628 ANGLE = 17.3665 DIHED = 24.2837 - 1-4 NB = 16.3918 1-4 EEL = -687.3509 VDWAALS = 2757.0238 - EELEC = -21248.5778 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60013.9631 - Density = 0.9885 - DV/DL = -69.4264 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 420000 TIME(PS) = 860.000 TEMP(K) = 302.66 PRESS = 0.0 - Etot = -15513.8176 EKtot = 3591.1736 EPtot = -19104.9911 - BOND = 16.2248 ANGLE = 32.1525 DIHED = 17.6818 - 1-4 NB = 13.9023 1-4 EEL = -686.4503 VDWAALS = 2620.1064 - EELEC = -21118.6086 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60014.7129 - Density = 0.9885 - DV/DL = -70.9065 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 420000 TIME(PS) = 860.000 TEMP(K) = 302.66 PRESS = 0.0 - Etot = -15513.8176 EKtot = 3591.1736 EPtot = -19104.9911 - BOND = 16.2248 ANGLE = 32.1525 DIHED = 17.6818 - 1-4 NB = 13.9023 1-4 EEL = -686.4503 VDWAALS = 2620.1064 - EELEC = -21118.6086 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60014.7129 - Density = 0.9885 - DV/DL = -70.9065 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 421000 TIME(PS) = 862.000 TEMP(K) = 297.79 PRESS = 0.0 - Etot = -15603.4968 EKtot = 3533.4885 EPtot = -19136.9854 - BOND = 24.5910 ANGLE = 16.7723 DIHED = 19.5379 - 1-4 NB = 16.4158 1-4 EEL = -695.3045 VDWAALS = 2833.4583 - EELEC = -21352.4562 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60011.1220 - Density = 0.9885 - DV/DL = -73.4163 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 421000 TIME(PS) = 862.000 TEMP(K) = 297.79 PRESS = 0.0 - Etot = -15603.4968 EKtot = 3533.4885 EPtot = -19136.9854 - BOND = 24.5910 ANGLE = 16.7723 DIHED = 19.5379 - 1-4 NB = 16.4158 1-4 EEL = -695.3045 VDWAALS = 2833.4583 - EELEC = -21352.4562 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60011.1220 - Density = 0.9885 - DV/DL = -73.4163 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 422000 TIME(PS) = 864.000 TEMP(K) = 297.65 PRESS = 0.0 - Etot = -15455.2144 EKtot = 3531.7683 EPtot = -18986.9827 - BOND = 25.6084 ANGLE = 22.6659 DIHED = 21.5941 - 1-4 NB = 16.5061 1-4 EEL = -696.5105 VDWAALS = 2806.2307 - EELEC = -21183.0774 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59666.5062 - Density = 0.9942 - DV/DL = -81.4443 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 422000 TIME(PS) = 864.000 TEMP(K) = 297.65 PRESS = 0.0 - Etot = -15455.2144 EKtot = 3531.7683 EPtot = -18986.9827 - BOND = 25.6084 ANGLE = 22.6659 DIHED = 21.5941 - 1-4 NB = 16.5061 1-4 EEL = -696.5105 VDWAALS = 2806.2307 - EELEC = -21183.0774 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59666.5062 - Density = 0.9942 - DV/DL = -81.4443 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 423000 TIME(PS) = 866.000 TEMP(K) = 299.96 PRESS = 0.0 - Etot = -15546.5478 EKtot = 3559.1858 EPtot = -19105.7336 - BOND = 24.0396 ANGLE = 28.1712 DIHED = 22.3339 - 1-4 NB = 13.9075 1-4 EEL = -690.6330 VDWAALS = 2776.8329 - EELEC = -21280.3857 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60168.9526 - Density = 0.9859 - DV/DL = -74.9246 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 423000 TIME(PS) = 866.000 TEMP(K) = 299.96 PRESS = 0.0 - Etot = -15546.5478 EKtot = 3559.1858 EPtot = -19105.7336 - BOND = 24.0396 ANGLE = 28.1712 DIHED = 22.3339 - 1-4 NB = 13.9075 1-4 EEL = -690.6330 VDWAALS = 2776.8329 - EELEC = -21280.3857 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60168.9526 - Density = 0.9859 - DV/DL = -74.9246 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 424000 TIME(PS) = 868.000 TEMP(K) = 297.36 PRESS = 0.0 - Etot = -15505.2657 EKtot = 3528.3647 EPtot = -19033.6305 - BOND = 14.6001 ANGLE = 28.9870 DIHED = 16.1837 - 1-4 NB = 16.0809 1-4 EEL = -694.2890 VDWAALS = 2832.3216 - EELEC = -21247.5147 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60469.1026 - Density = 0.9811 - DV/DL = -78.3390 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 424000 TIME(PS) = 868.000 TEMP(K) = 297.36 PRESS = 0.0 - Etot = -15505.2657 EKtot = 3528.3647 EPtot = -19033.6305 - BOND = 14.6001 ANGLE = 28.9870 DIHED = 16.1837 - 1-4 NB = 16.0809 1-4 EEL = -694.2890 VDWAALS = 2832.3216 - EELEC = -21247.5147 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60469.1026 - Density = 0.9811 - DV/DL = -78.3390 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 425000 TIME(PS) = 870.000 TEMP(K) = 299.51 PRESS = 0.0 - Etot = -15503.6055 EKtot = 3553.8625 EPtot = -19057.4681 - BOND = 16.2736 ANGLE = 20.9061 DIHED = 30.7713 - 1-4 NB = 15.2546 1-4 EEL = -686.9380 VDWAALS = 2845.4482 - EELEC = -21299.1840 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60035.2635 - Density = 0.9881 - DV/DL = -78.9246 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 425000 TIME(PS) = 870.000 TEMP(K) = 299.51 PRESS = 0.0 - Etot = -15503.6055 EKtot = 3553.8625 EPtot = -19057.4681 - BOND = 16.2736 ANGLE = 20.9061 DIHED = 30.7713 - 1-4 NB = 15.2546 1-4 EEL = -686.9380 VDWAALS = 2845.4482 - EELEC = -21299.1840 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60035.2635 - Density = 0.9881 - DV/DL = -78.9246 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 426000 TIME(PS) = 872.000 TEMP(K) = 297.65 PRESS = 0.0 - Etot = -15555.1792 EKtot = 3531.7334 EPtot = -19086.9126 - BOND = 19.1770 ANGLE = 18.5098 DIHED = 19.5569 - 1-4 NB = 15.6121 1-4 EEL = -687.8765 VDWAALS = 2729.8742 - EELEC = -21201.7663 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60316.2752 - Density = 0.9835 - DV/DL = -74.1509 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 426000 TIME(PS) = 872.000 TEMP(K) = 297.65 PRESS = 0.0 - Etot = -15555.1792 EKtot = 3531.7334 EPtot = -19086.9126 - BOND = 19.1770 ANGLE = 18.5098 DIHED = 19.5569 - 1-4 NB = 15.6121 1-4 EEL = -687.8765 VDWAALS = 2729.8742 - EELEC = -21201.7663 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60316.2752 - Density = 0.9835 - DV/DL = -74.1509 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 427000 TIME(PS) = 874.000 TEMP(K) = 297.56 PRESS = 0.0 - Etot = -15499.9576 EKtot = 3530.6731 EPtot = -19030.6307 - BOND = 19.8536 ANGLE = 22.1886 DIHED = 25.1678 - 1-4 NB = 15.8209 1-4 EEL = -690.4064 VDWAALS = 2732.0767 - EELEC = -21155.3318 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60528.1735 - Density = 0.9801 - DV/DL = -74.8611 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 427000 TIME(PS) = 874.000 TEMP(K) = 297.56 PRESS = 0.0 - Etot = -15499.9576 EKtot = 3530.6731 EPtot = -19030.6307 - BOND = 19.8536 ANGLE = 22.1886 DIHED = 25.1678 - 1-4 NB = 15.8209 1-4 EEL = -690.4064 VDWAALS = 2732.0767 - EELEC = -21155.3318 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60528.1735 - Density = 0.9801 - DV/DL = -74.8611 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 428000 TIME(PS) = 876.000 TEMP(K) = 299.32 PRESS = 0.0 - Etot = -15600.5205 EKtot = 3551.6350 EPtot = -19152.1555 - BOND = 18.5362 ANGLE = 22.8662 DIHED = 21.1411 - 1-4 NB = 14.0667 1-4 EEL = -689.6169 VDWAALS = 2753.1409 - EELEC = -21292.2897 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60576.7299 - Density = 0.9793 - DV/DL = -66.8382 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 428000 TIME(PS) = 876.000 TEMP(K) = 299.32 PRESS = 0.0 - Etot = -15600.5205 EKtot = 3551.6350 EPtot = -19152.1555 - BOND = 18.5362 ANGLE = 22.8662 DIHED = 21.1411 - 1-4 NB = 14.0667 1-4 EEL = -689.6169 VDWAALS = 2753.1409 - EELEC = -21292.2897 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60576.7299 - Density = 0.9793 - DV/DL = -66.8382 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 429000 TIME(PS) = 878.000 TEMP(K) = 295.34 PRESS = 0.0 - Etot = -15640.0523 EKtot = 3504.4050 EPtot = -19144.4573 - BOND = 20.7480 ANGLE = 23.7160 DIHED = 17.1573 - 1-4 NB = 14.8064 1-4 EEL = -690.7047 VDWAALS = 2831.0844 - EELEC = -21361.2647 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60507.2917 - Density = 0.9804 - DV/DL = -76.8694 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 429000 TIME(PS) = 878.000 TEMP(K) = 295.34 PRESS = 0.0 - Etot = -15640.0523 EKtot = 3504.4050 EPtot = -19144.4573 - BOND = 20.7480 ANGLE = 23.7160 DIHED = 17.1573 - 1-4 NB = 14.8064 1-4 EEL = -690.7047 VDWAALS = 2831.0844 - EELEC = -21361.2647 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60507.2917 - Density = 0.9804 - DV/DL = -76.8694 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 430000 TIME(PS) = 880.000 TEMP(K) = 294.06 PRESS = 0.0 - Etot = -15535.9960 EKtot = 3489.2332 EPtot = -19025.2291 - BOND = 24.2899 ANGLE = 20.3179 DIHED = 23.3209 - 1-4 NB = 17.1976 1-4 EEL = -697.2370 VDWAALS = 2778.6031 - EELEC = -21191.7215 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60102.2467 - Density = 0.9870 - DV/DL = -72.6807 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 430000 TIME(PS) = 880.000 TEMP(K) = 294.06 PRESS = 0.0 - Etot = -15535.9960 EKtot = 3489.2332 EPtot = -19025.2291 - BOND = 24.2899 ANGLE = 20.3179 DIHED = 23.3209 - 1-4 NB = 17.1976 1-4 EEL = -697.2370 VDWAALS = 2778.6031 - EELEC = -21191.7215 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60102.2467 - Density = 0.9870 - DV/DL = -72.6807 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 431000 TIME(PS) = 882.000 TEMP(K) = 292.94 PRESS = 0.0 - Etot = -15622.0886 EKtot = 3475.9106 EPtot = -19097.9993 - BOND = 21.5887 ANGLE = 24.2491 DIHED = 23.3903 - 1-4 NB = 16.2003 1-4 EEL = -694.1554 VDWAALS = 2798.5310 - EELEC = -21287.8034 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60253.3082 - Density = 0.9846 - DV/DL = -77.0968 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 431000 TIME(PS) = 882.000 TEMP(K) = 292.94 PRESS = 0.0 - Etot = -15622.0886 EKtot = 3475.9106 EPtot = -19097.9993 - BOND = 21.5887 ANGLE = 24.2491 DIHED = 23.3903 - 1-4 NB = 16.2003 1-4 EEL = -694.1554 VDWAALS = 2798.5310 - EELEC = -21287.8034 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60253.3082 - Density = 0.9846 - DV/DL = -77.0968 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 432000 TIME(PS) = 884.000 TEMP(K) = 297.90 PRESS = 0.0 - Etot = -15429.1619 EKtot = 3534.7283 EPtot = -18963.8902 - BOND = 23.5802 ANGLE = 21.1610 DIHED = 23.5239 - 1-4 NB = 15.8504 1-4 EEL = -691.2515 VDWAALS = 2762.3856 - EELEC = -21119.1398 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60608.0228 - Density = 0.9788 - DV/DL = -68.3027 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 432000 TIME(PS) = 884.000 TEMP(K) = 297.90 PRESS = 0.0 - Etot = -15429.1619 EKtot = 3534.7283 EPtot = -18963.8902 - BOND = 23.5802 ANGLE = 21.1610 DIHED = 23.5239 - 1-4 NB = 15.8504 1-4 EEL = -691.2515 VDWAALS = 2762.3856 - EELEC = -21119.1398 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60608.0228 - Density = 0.9788 - DV/DL = -68.3027 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 433000 TIME(PS) = 886.000 TEMP(K) = 301.22 PRESS = 0.0 - Etot = -15495.7813 EKtot = 3574.1165 EPtot = -19069.8977 - BOND = 23.1579 ANGLE = 25.5167 DIHED = 16.2110 - 1-4 NB = 16.5547 1-4 EEL = -683.0067 VDWAALS = 2884.0913 - EELEC = -21352.4226 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60077.7541 - Density = 0.9874 - DV/DL = -77.4990 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 433000 TIME(PS) = 886.000 TEMP(K) = 301.22 PRESS = 0.0 - Etot = -15495.7813 EKtot = 3574.1165 EPtot = -19069.8977 - BOND = 23.1579 ANGLE = 25.5167 DIHED = 16.2110 - 1-4 NB = 16.5547 1-4 EEL = -683.0067 VDWAALS = 2884.0913 - EELEC = -21352.4226 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60077.7541 - Density = 0.9874 - DV/DL = -77.4990 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 434000 TIME(PS) = 888.000 TEMP(K) = 298.15 PRESS = 0.0 - Etot = -15477.8321 EKtot = 3537.6965 EPtot = -19015.5286 - BOND = 21.3719 ANGLE = 26.8538 DIHED = 29.5770 - 1-4 NB = 11.8919 1-4 EEL = -687.4555 VDWAALS = 2809.6049 - EELEC = -21227.3726 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60525.7921 - Density = 0.9801 - DV/DL = -73.8929 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 434000 TIME(PS) = 888.000 TEMP(K) = 298.15 PRESS = 0.0 - Etot = -15477.8321 EKtot = 3537.6965 EPtot = -19015.5286 - BOND = 21.3719 ANGLE = 26.8538 DIHED = 29.5770 - 1-4 NB = 11.8919 1-4 EEL = -687.4555 VDWAALS = 2809.6049 - EELEC = -21227.3726 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60525.7921 - Density = 0.9801 - DV/DL = -73.8929 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 435000 TIME(PS) = 890.000 TEMP(K) = 293.97 PRESS = 0.0 - Etot = -15556.1893 EKtot = 3488.1313 EPtot = -19044.3206 - BOND = 16.1869 ANGLE = 22.4003 DIHED = 26.2997 - 1-4 NB = 14.9670 1-4 EEL = -690.6014 VDWAALS = 2633.5931 - EELEC = -21067.1661 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60418.7549 - Density = 0.9819 - DV/DL = -80.6488 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 435000 TIME(PS) = 890.000 TEMP(K) = 293.97 PRESS = 0.0 - Etot = -15556.1893 EKtot = 3488.1313 EPtot = -19044.3206 - BOND = 16.1869 ANGLE = 22.4003 DIHED = 26.2997 - 1-4 NB = 14.9670 1-4 EEL = -690.6014 VDWAALS = 2633.5931 - EELEC = -21067.1661 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60418.7549 - Density = 0.9819 - DV/DL = -80.6488 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 436000 TIME(PS) = 892.000 TEMP(K) = 299.06 PRESS = 0.0 - Etot = -15512.3956 EKtot = 3548.4570 EPtot = -19060.8526 - BOND = 17.3502 ANGLE = 26.5156 DIHED = 17.4022 - 1-4 NB = 15.2437 1-4 EEL = -689.4891 VDWAALS = 2846.5354 - EELEC = -21294.4107 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60682.5857 - Density = 0.9776 - DV/DL = -71.5078 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 436000 TIME(PS) = 892.000 TEMP(K) = 299.06 PRESS = 0.0 - Etot = -15512.3956 EKtot = 3548.4570 EPtot = -19060.8526 - BOND = 17.3502 ANGLE = 26.5156 DIHED = 17.4022 - 1-4 NB = 15.2437 1-4 EEL = -689.4891 VDWAALS = 2846.5354 - EELEC = -21294.4107 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60682.5857 - Density = 0.9776 - DV/DL = -71.5078 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 437000 TIME(PS) = 894.000 TEMP(K) = 296.36 PRESS = 0.0 - Etot = -15592.0894 EKtot = 3516.5220 EPtot = -19108.6114 - BOND = 23.9155 ANGLE = 21.6721 DIHED = 23.4125 - 1-4 NB = 17.8040 1-4 EEL = -698.7668 VDWAALS = 2806.2243 - EELEC = -21302.8730 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60069.6089 - Density = 0.9876 - DV/DL = -74.8714 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 437000 TIME(PS) = 894.000 TEMP(K) = 296.36 PRESS = 0.0 - Etot = -15592.0894 EKtot = 3516.5220 EPtot = -19108.6114 - BOND = 23.9155 ANGLE = 21.6721 DIHED = 23.4125 - 1-4 NB = 17.8040 1-4 EEL = -698.7668 VDWAALS = 2806.2243 - EELEC = -21302.8730 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60069.6089 - Density = 0.9876 - DV/DL = -74.8714 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 438000 TIME(PS) = 896.000 TEMP(K) = 296.62 PRESS = 0.0 - Etot = -15611.9767 EKtot = 3519.5361 EPtot = -19131.5128 - BOND = 20.3908 ANGLE = 29.3737 DIHED = 15.6660 - 1-4 NB = 16.9566 1-4 EEL = -697.0283 VDWAALS = 2764.2713 - EELEC = -21281.1429 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60254.7816 - Density = 0.9845 - DV/DL = -80.0494 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 438000 TIME(PS) = 896.000 TEMP(K) = 296.62 PRESS = 0.0 - Etot = -15611.9767 EKtot = 3519.5361 EPtot = -19131.5128 - BOND = 20.3908 ANGLE = 29.3737 DIHED = 15.6660 - 1-4 NB = 16.9566 1-4 EEL = -697.0283 VDWAALS = 2764.2713 - EELEC = -21281.1429 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60254.7816 - Density = 0.9845 - DV/DL = -80.0494 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 439000 TIME(PS) = 898.000 TEMP(K) = 295.40 PRESS = 0.0 - Etot = -15754.7541 EKtot = 3505.1138 EPtot = -19259.8678 - BOND = 20.7348 ANGLE = 27.7656 DIHED = 17.8837 - 1-4 NB = 13.9835 1-4 EEL = -687.4993 VDWAALS = 2815.7361 - EELEC = -21468.4723 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59868.8971 - Density = 0.9909 - DV/DL = -75.9659 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 439000 TIME(PS) = 898.000 TEMP(K) = 295.40 PRESS = 0.0 - Etot = -15754.7541 EKtot = 3505.1138 EPtot = -19259.8678 - BOND = 20.7348 ANGLE = 27.7656 DIHED = 17.8837 - 1-4 NB = 13.9835 1-4 EEL = -687.4993 VDWAALS = 2815.7361 - EELEC = -21468.4723 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59868.8971 - Density = 0.9909 - DV/DL = -75.9659 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 440000 TIME(PS) = 900.000 TEMP(K) = 292.99 PRESS = 0.0 - Etot = -15639.6269 EKtot = 3476.5356 EPtot = -19116.1625 - BOND = 17.5611 ANGLE = 24.7502 DIHED = 19.4857 - 1-4 NB = 13.7236 1-4 EEL = -688.9568 VDWAALS = 2694.1330 - EELEC = -21196.8593 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59439.1102 - Density = 0.9981 - DV/DL = -70.0865 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 440000 TIME(PS) = 900.000 TEMP(K) = 292.99 PRESS = 0.0 - Etot = -15639.6269 EKtot = 3476.5356 EPtot = -19116.1625 - BOND = 17.5611 ANGLE = 24.7502 DIHED = 19.4857 - 1-4 NB = 13.7236 1-4 EEL = -688.9568 VDWAALS = 2694.1330 - EELEC = -21196.8593 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59439.1102 - Density = 0.9981 - DV/DL = -70.0865 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 441000 TIME(PS) = 902.000 TEMP(K) = 295.58 PRESS = 0.0 - Etot = -15620.4519 EKtot = 3507.2322 EPtot = -19127.6841 - BOND = 28.4517 ANGLE = 24.2584 DIHED = 33.1598 - 1-4 NB = 14.9651 1-4 EEL = -685.7580 VDWAALS = 2848.8910 - EELEC = -21391.6522 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59382.7262 - Density = 0.9990 - DV/DL = -72.4632 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 441000 TIME(PS) = 902.000 TEMP(K) = 295.58 PRESS = 0.0 - Etot = -15620.4519 EKtot = 3507.2322 EPtot = -19127.6841 - BOND = 28.4517 ANGLE = 24.2584 DIHED = 33.1598 - 1-4 NB = 14.9651 1-4 EEL = -685.7580 VDWAALS = 2848.8910 - EELEC = -21391.6522 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59382.7262 - Density = 0.9990 - DV/DL = -72.4632 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 442000 TIME(PS) = 904.000 TEMP(K) = 302.83 PRESS = 0.0 - Etot = -15536.3612 EKtot = 3593.2212 EPtot = -19129.5824 - BOND = 16.9715 ANGLE = 30.2523 DIHED = 28.6473 - 1-4 NB = 14.0825 1-4 EEL = -687.7085 VDWAALS = 2833.5933 - EELEC = -21365.4209 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59740.3868 - Density = 0.9930 - DV/DL = -73.5188 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 442000 TIME(PS) = 904.000 TEMP(K) = 302.83 PRESS = 0.0 - Etot = -15536.3612 EKtot = 3593.2212 EPtot = -19129.5824 - BOND = 16.9715 ANGLE = 30.2523 DIHED = 28.6473 - 1-4 NB = 14.0825 1-4 EEL = -687.7085 VDWAALS = 2833.5933 - EELEC = -21365.4209 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59740.3868 - Density = 0.9930 - DV/DL = -73.5188 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 443000 TIME(PS) = 906.000 TEMP(K) = 294.09 PRESS = 0.0 - Etot = -15684.5418 EKtot = 3489.5144 EPtot = -19174.0562 - BOND = 20.2155 ANGLE = 24.6111 DIHED = 28.0460 - 1-4 NB = 15.5449 1-4 EEL = -692.1218 VDWAALS = 2844.1520 - EELEC = -21414.5038 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59766.5479 - Density = 0.9926 - DV/DL = -64.7027 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 443000 TIME(PS) = 906.000 TEMP(K) = 294.09 PRESS = 0.0 - Etot = -15684.5418 EKtot = 3489.5144 EPtot = -19174.0562 - BOND = 20.2155 ANGLE = 24.6111 DIHED = 28.0460 - 1-4 NB = 15.5449 1-4 EEL = -692.1218 VDWAALS = 2844.1520 - EELEC = -21414.5038 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59766.5479 - Density = 0.9926 - DV/DL = -64.7027 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 444000 TIME(PS) = 908.000 TEMP(K) = 299.12 PRESS = 0.0 - Etot = -15659.2836 EKtot = 3549.2454 EPtot = -19208.5289 - BOND = 12.8693 ANGLE = 24.0391 DIHED = 26.2428 - 1-4 NB = 15.2004 1-4 EEL = -685.3708 VDWAALS = 2873.4209 - EELEC = -21474.9305 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59638.3344 - Density = 0.9947 - DV/DL = -65.7308 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 444000 TIME(PS) = 908.000 TEMP(K) = 299.12 PRESS = 0.0 - Etot = -15659.2836 EKtot = 3549.2454 EPtot = -19208.5289 - BOND = 12.8693 ANGLE = 24.0391 DIHED = 26.2428 - 1-4 NB = 15.2004 1-4 EEL = -685.3708 VDWAALS = 2873.4209 - EELEC = -21474.9305 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59638.3344 - Density = 0.9947 - DV/DL = -65.7308 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 445000 TIME(PS) = 910.000 TEMP(K) = 296.42 PRESS = 0.0 - Etot = -15562.6367 EKtot = 3517.1621 EPtot = -19079.7988 - BOND = 28.0885 ANGLE = 27.2350 DIHED = 21.8522 - 1-4 NB = 15.6832 1-4 EEL = -690.9850 VDWAALS = 2852.1268 - EELEC = -21333.7997 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59639.6862 - Density = 0.9947 - DV/DL = -68.1252 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 445000 TIME(PS) = 910.000 TEMP(K) = 296.42 PRESS = 0.0 - Etot = -15562.6367 EKtot = 3517.1621 EPtot = -19079.7988 - BOND = 28.0885 ANGLE = 27.2350 DIHED = 21.8522 - 1-4 NB = 15.6832 1-4 EEL = -690.9850 VDWAALS = 2852.1268 - EELEC = -21333.7997 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59639.6862 - Density = 0.9947 - DV/DL = -68.1252 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 446000 TIME(PS) = 912.000 TEMP(K) = 304.05 PRESS = 0.0 - Etot = -15557.1177 EKtot = 3607.6980 EPtot = -19164.8157 - BOND = 17.6162 ANGLE = 23.4134 DIHED = 21.6448 - 1-4 NB = 14.8091 1-4 EEL = -688.4791 VDWAALS = 2670.0594 - EELEC = -21223.8796 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59719.5296 - Density = 0.9934 - DV/DL = -70.4185 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 446000 TIME(PS) = 912.000 TEMP(K) = 304.05 PRESS = 0.0 - Etot = -15557.1177 EKtot = 3607.6980 EPtot = -19164.8157 - BOND = 17.6162 ANGLE = 23.4134 DIHED = 21.6448 - 1-4 NB = 14.8091 1-4 EEL = -688.4791 VDWAALS = 2670.0594 - EELEC = -21223.8796 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59719.5296 - Density = 0.9934 - DV/DL = -70.4185 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 447000 TIME(PS) = 914.000 TEMP(K) = 292.18 PRESS = 0.0 - Etot = -15620.2811 EKtot = 3466.8887 EPtot = -19087.1698 - BOND = 23.6774 ANGLE = 22.9009 DIHED = 25.7701 - 1-4 NB = 14.5488 1-4 EEL = -687.7784 VDWAALS = 2708.3033 - EELEC = -21194.5919 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59863.7501 - Density = 0.9910 - DV/DL = -77.4487 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 447000 TIME(PS) = 914.000 TEMP(K) = 292.18 PRESS = 0.0 - Etot = -15620.2811 EKtot = 3466.8887 EPtot = -19087.1698 - BOND = 23.6774 ANGLE = 22.9009 DIHED = 25.7701 - 1-4 NB = 14.5488 1-4 EEL = -687.7784 VDWAALS = 2708.3033 - EELEC = -21194.5919 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59863.7501 - Density = 0.9910 - DV/DL = -77.4487 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 448000 TIME(PS) = 916.000 TEMP(K) = 301.25 PRESS = 0.0 - Etot = -15460.8619 EKtot = 3574.4775 EPtot = -19035.3394 - BOND = 20.8112 ANGLE = 18.4555 DIHED = 24.1686 - 1-4 NB = 15.0360 1-4 EEL = -688.1897 VDWAALS = 2769.3365 - EELEC = -21194.9575 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59903.6199 - Density = 0.9903 - DV/DL = -68.5919 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 448000 TIME(PS) = 916.000 TEMP(K) = 301.25 PRESS = 0.0 - Etot = -15460.8619 EKtot = 3574.4775 EPtot = -19035.3394 - BOND = 20.8112 ANGLE = 18.4555 DIHED = 24.1686 - 1-4 NB = 15.0360 1-4 EEL = -688.1897 VDWAALS = 2769.3365 - EELEC = -21194.9575 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59903.6199 - Density = 0.9903 - DV/DL = -68.5919 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 449000 TIME(PS) = 918.000 TEMP(K) = 292.62 PRESS = 0.0 - Etot = -15669.4042 EKtot = 3472.0793 EPtot = -19141.4835 - BOND = 18.3206 ANGLE = 29.1824 DIHED = 26.9709 - 1-4 NB = 16.0288 1-4 EEL = -691.0023 VDWAALS = 2763.1565 - EELEC = -21304.1405 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59152.1800 - Density = 1.0029 - DV/DL = -76.5060 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 449000 TIME(PS) = 918.000 TEMP(K) = 292.62 PRESS = 0.0 - Etot = -15669.4042 EKtot = 3472.0793 EPtot = -19141.4835 - BOND = 18.3206 ANGLE = 29.1824 DIHED = 26.9709 - 1-4 NB = 16.0288 1-4 EEL = -691.0023 VDWAALS = 2763.1565 - EELEC = -21304.1405 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59152.1800 - Density = 1.0029 - DV/DL = -76.5060 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 291.90 PRESS = 0.0 - Etot = -15712.0994 EKtot = 3463.5613 EPtot = -19175.6607 - BOND = 20.0064 ANGLE = 21.1598 DIHED = 22.6208 - 1-4 NB = 16.9271 1-4 EEL = -695.3023 VDWAALS = 2970.5261 - EELEC = -21531.5985 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59093.9558 - Density = 1.0039 - DV/DL = -73.8925 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 291.90 PRESS = 0.0 - Etot = -15712.0994 EKtot = 3463.5613 EPtot = -19175.6607 - BOND = 20.0064 ANGLE = 21.1598 DIHED = 22.6208 - 1-4 NB = 16.9271 1-4 EEL = -695.3023 VDWAALS = 2970.5261 - EELEC = -21531.5985 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59093.9558 - Density = 1.0039 - DV/DL = -73.8925 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 297.30 PRESS = 0.0 - Etot = -15555.7082 EKtot = 3527.6730 EPtot = -19083.3812 - BOND = 21.6462 ANGLE = 23.9367 DIHED = 23.2725 - 1-4 NB = 15.7932 1-4 EEL = -691.1209 VDWAALS = 2784.8531 - EELEC = -21261.7621 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60025.1965 - Density = 0.9884 - DV/DL = -74.5321 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.79 PRESS = 0.0 - Etot = 84.4274 EKtot = 44.9721 EPtot = 69.8912 - BOND = 4.0536 ANGLE = 3.8996 DIHED = 3.7751 - 1-4 NB = 1.5038 1-4 EEL = 4.2656 VDWAALS = 71.6500 - EELEC = 115.5689 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 398.2934 - Density = 0.0066 - DV/DL = 4.3965 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 297.30 PRESS = 0.0 - Etot = -15555.7082 EKtot = 3527.6730 EPtot = -19083.3812 - BOND = 21.6462 ANGLE = 23.9367 DIHED = 23.2725 - 1-4 NB = 15.7932 1-4 EEL = -691.1209 VDWAALS = 2784.8531 - EELEC = -21261.7621 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60025.1965 - Density = 0.9884 - DV/DL = -74.5321 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.79 PRESS = 0.0 - Etot = 84.4274 EKtot = 44.9721 EPtot = 69.8912 - BOND = 4.0536 ANGLE = 3.8996 DIHED = 3.7751 - 1-4 NB = 1.5038 1-4 EEL = 4.2656 VDWAALS = 71.6500 - EELEC = 115.5689 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 398.2934 - Density = 0.0066 - DV/DL = 4.3965 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.79 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -73.7876 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -73.7876 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 451000 TIME(PS) = 922.000 TEMP(K) = 301.16 PRESS = 0.0 - Etot = -15522.5447 EKtot = 3573.4067 EPtot = -19095.9515 - BOND = 26.6436 ANGLE = 25.8146 DIHED = 22.4328 - 1-4 NB = 17.7420 1-4 EEL = -695.4285 VDWAALS = 2792.2447 - EELEC = -21285.4006 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59309.7179 - Density = 1.0002 - DV/DL = -74.2542 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 451000 TIME(PS) = 922.000 TEMP(K) = 301.16 PRESS = 0.0 - Etot = -15522.5447 EKtot = 3573.4067 EPtot = -19095.9515 - BOND = 26.6436 ANGLE = 25.8146 DIHED = 22.4328 - 1-4 NB = 17.7420 1-4 EEL = -695.4285 VDWAALS = 2792.2447 - EELEC = -21285.4006 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59309.7179 - Density = 1.0002 - DV/DL = -74.2542 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 452000 TIME(PS) = 924.000 TEMP(K) = 295.44 PRESS = 0.0 - Etot = -15479.8795 EKtot = 3505.5696 EPtot = -18985.4491 - BOND = 20.4041 ANGLE = 26.6357 DIHED = 22.5904 - 1-4 NB = 15.3834 1-4 EEL = -693.2370 VDWAALS = 2641.6802 - EELEC = -21018.9059 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59551.8205 - Density = 0.9962 - DV/DL = -76.4106 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 452000 TIME(PS) = 924.000 TEMP(K) = 295.44 PRESS = 0.0 - Etot = -15479.8795 EKtot = 3505.5696 EPtot = -18985.4491 - BOND = 20.4041 ANGLE = 26.6357 DIHED = 22.5904 - 1-4 NB = 15.3834 1-4 EEL = -693.2370 VDWAALS = 2641.6802 - EELEC = -21018.9059 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59551.8205 - Density = 0.9962 - DV/DL = -76.4106 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 453000 TIME(PS) = 926.000 TEMP(K) = 297.52 PRESS = 0.0 - Etot = -15434.6689 EKtot = 3530.2212 EPtot = -18964.8901 - BOND = 19.5682 ANGLE = 22.2111 DIHED = 22.3081 - 1-4 NB = 15.4500 1-4 EEL = -693.9677 VDWAALS = 2696.0170 - EELEC = -21046.4768 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60284.0988 - Density = 0.9841 - DV/DL = -76.3767 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 453000 TIME(PS) = 926.000 TEMP(K) = 297.52 PRESS = 0.0 - Etot = -15434.6689 EKtot = 3530.2212 EPtot = -18964.8901 - BOND = 19.5682 ANGLE = 22.2111 DIHED = 22.3081 - 1-4 NB = 15.4500 1-4 EEL = -693.9677 VDWAALS = 2696.0170 - EELEC = -21046.4768 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60284.0988 - Density = 0.9841 - DV/DL = -76.3767 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 454000 TIME(PS) = 928.000 TEMP(K) = 302.34 PRESS = 0.0 - Etot = -15468.6845 EKtot = 3587.4248 EPtot = -19056.1093 - BOND = 21.8785 ANGLE = 21.7237 DIHED = 19.1940 - 1-4 NB = 18.4978 1-4 EEL = -694.0579 VDWAALS = 2760.3967 - EELEC = -21203.7422 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60483.5971 - Density = 0.9808 - DV/DL = -72.5375 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 454000 TIME(PS) = 928.000 TEMP(K) = 302.34 PRESS = 0.0 - Etot = -15468.6845 EKtot = 3587.4248 EPtot = -19056.1093 - BOND = 21.8785 ANGLE = 21.7237 DIHED = 19.1940 - 1-4 NB = 18.4978 1-4 EEL = -694.0579 VDWAALS = 2760.3967 - EELEC = -21203.7422 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60483.5971 - Density = 0.9808 - DV/DL = -72.5375 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 455000 TIME(PS) = 930.000 TEMP(K) = 291.85 PRESS = 0.0 - Etot = -15659.4620 EKtot = 3462.9131 EPtot = -19122.3751 - BOND = 20.8006 ANGLE = 25.3703 DIHED = 21.7610 - 1-4 NB = 18.4581 1-4 EEL = -690.8094 VDWAALS = 2852.6812 - EELEC = -21370.6369 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60459.6989 - Density = 0.9812 - DV/DL = -76.6182 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 455000 TIME(PS) = 930.000 TEMP(K) = 291.85 PRESS = 0.0 - Etot = -15659.4620 EKtot = 3462.9131 EPtot = -19122.3751 - BOND = 20.8006 ANGLE = 25.3703 DIHED = 21.7610 - 1-4 NB = 18.4581 1-4 EEL = -690.8094 VDWAALS = 2852.6812 - EELEC = -21370.6369 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60459.6989 - Density = 0.9812 - DV/DL = -76.6182 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 456000 TIME(PS) = 932.000 TEMP(K) = 287.72 PRESS = 0.0 - Etot = -15603.1612 EKtot = 3413.9607 EPtot = -19017.1219 - BOND = 17.5006 ANGLE = 27.3497 DIHED = 24.0762 - 1-4 NB = 15.1931 1-4 EEL = -691.9264 VDWAALS = 2746.8594 - EELEC = -21156.1745 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60459.6989 - Density = 0.9812 - DV/DL = -71.9746 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 456000 TIME(PS) = 932.000 TEMP(K) = 287.72 PRESS = 0.0 - Etot = -15603.1612 EKtot = 3413.9607 EPtot = -19017.1219 - BOND = 17.5006 ANGLE = 27.3497 DIHED = 24.0762 - 1-4 NB = 15.1931 1-4 EEL = -691.9264 VDWAALS = 2746.8594 - EELEC = -21156.1745 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60459.6989 - Density = 0.9812 - DV/DL = -71.9746 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 457000 TIME(PS) = 934.000 TEMP(K) = 294.06 PRESS = 0.0 - Etot = -15556.1278 EKtot = 3489.2209 EPtot = -19045.3488 - BOND = 19.4620 ANGLE = 22.4944 DIHED = 26.9140 - 1-4 NB = 15.1300 1-4 EEL = -691.8742 VDWAALS = 2743.6707 - EELEC = -21181.1457 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59809.1592 - Density = 0.9919 - DV/DL = -84.2622 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 457000 TIME(PS) = 934.000 TEMP(K) = 294.06 PRESS = 0.0 - Etot = -15556.1278 EKtot = 3489.2209 EPtot = -19045.3488 - BOND = 19.4620 ANGLE = 22.4944 DIHED = 26.9140 - 1-4 NB = 15.1300 1-4 EEL = -691.8742 VDWAALS = 2743.6707 - EELEC = -21181.1457 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59809.1592 - Density = 0.9919 - DV/DL = -84.2622 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 458000 TIME(PS) = 936.000 TEMP(K) = 297.65 PRESS = 0.0 - Etot = -15652.2157 EKtot = 3531.7905 EPtot = -19184.0063 - BOND = 23.4939 ANGLE = 26.7270 DIHED = 18.1042 - 1-4 NB = 14.9032 1-4 EEL = -692.7391 VDWAALS = 2812.0485 - EELEC = -21386.5440 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59637.9586 - Density = 0.9947 - DV/DL = -78.6372 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 458000 TIME(PS) = 936.000 TEMP(K) = 297.65 PRESS = 0.0 - Etot = -15652.2157 EKtot = 3531.7905 EPtot = -19184.0063 - BOND = 23.4939 ANGLE = 26.7270 DIHED = 18.1042 - 1-4 NB = 14.9032 1-4 EEL = -692.7391 VDWAALS = 2812.0485 - EELEC = -21386.5440 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59637.9586 - Density = 0.9947 - DV/DL = -78.6372 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 459000 TIME(PS) = 938.000 TEMP(K) = 298.22 PRESS = 0.0 - Etot = -15502.4754 EKtot = 3538.5195 EPtot = -19040.9950 - BOND = 23.6577 ANGLE = 20.4497 DIHED = 16.7607 - 1-4 NB = 13.3963 1-4 EEL = -689.5366 VDWAALS = 2711.5685 - EELEC = -21137.2911 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59911.5968 - Density = 0.9902 - DV/DL = -65.7870 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 459000 TIME(PS) = 938.000 TEMP(K) = 298.22 PRESS = 0.0 - Etot = -15502.4754 EKtot = 3538.5195 EPtot = -19040.9950 - BOND = 23.6577 ANGLE = 20.4497 DIHED = 16.7607 - 1-4 NB = 13.3963 1-4 EEL = -689.5366 VDWAALS = 2711.5685 - EELEC = -21137.2911 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59911.5968 - Density = 0.9902 - DV/DL = -65.7870 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 460000 TIME(PS) = 940.000 TEMP(K) = 293.62 PRESS = 0.0 - Etot = -15517.8654 EKtot = 3484.0066 EPtot = -19001.8720 - BOND = 20.4773 ANGLE = 29.0293 DIHED = 24.2319 - 1-4 NB = 17.8025 1-4 EEL = -690.9206 VDWAALS = 2792.6733 - EELEC = -21195.1656 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60034.9227 - Density = 0.9881 - DV/DL = -65.8613 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 460000 TIME(PS) = 940.000 TEMP(K) = 293.62 PRESS = 0.0 - Etot = -15517.8654 EKtot = 3484.0066 EPtot = -19001.8720 - BOND = 20.4773 ANGLE = 29.0293 DIHED = 24.2319 - 1-4 NB = 17.8025 1-4 EEL = -690.9206 VDWAALS = 2792.6733 - EELEC = -21195.1656 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60034.9227 - Density = 0.9881 - DV/DL = -65.8613 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 461000 TIME(PS) = 942.000 TEMP(K) = 299.99 PRESS = 0.0 - Etot = -15589.0531 EKtot = 3559.5664 EPtot = -19148.6195 - BOND = 18.8189 ANGLE = 29.0936 DIHED = 18.9059 - 1-4 NB = 15.0721 1-4 EEL = -694.6242 VDWAALS = 2695.4706 - EELEC = -21231.3563 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59641.2782 - Density = 0.9947 - DV/DL = -78.5545 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 461000 TIME(PS) = 942.000 TEMP(K) = 299.99 PRESS = 0.0 - Etot = -15589.0531 EKtot = 3559.5664 EPtot = -19148.6195 - BOND = 18.8189 ANGLE = 29.0936 DIHED = 18.9059 - 1-4 NB = 15.0721 1-4 EEL = -694.6242 VDWAALS = 2695.4706 - EELEC = -21231.3563 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59641.2782 - Density = 0.9947 - DV/DL = -78.5545 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 462000 TIME(PS) = 944.000 TEMP(K) = 294.34 PRESS = 0.0 - Etot = -15604.6715 EKtot = 3492.5566 EPtot = -19097.2281 - BOND = 19.3723 ANGLE = 22.6587 DIHED = 17.2571 - 1-4 NB = 16.0360 1-4 EEL = -694.0256 VDWAALS = 2810.3400 - EELEC = -21288.8665 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58901.4689 - Density = 1.0072 - DV/DL = -84.1529 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 462000 TIME(PS) = 944.000 TEMP(K) = 294.34 PRESS = 0.0 - Etot = -15604.6715 EKtot = 3492.5566 EPtot = -19097.2281 - BOND = 19.3723 ANGLE = 22.6587 DIHED = 17.2571 - 1-4 NB = 16.0360 1-4 EEL = -694.0256 VDWAALS = 2810.3400 - EELEC = -21288.8665 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58901.4689 - Density = 1.0072 - DV/DL = -84.1529 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 463000 TIME(PS) = 946.000 TEMP(K) = 302.19 PRESS = 0.0 - Etot = -15559.8115 EKtot = 3585.6731 EPtot = -19145.4846 - BOND = 24.6863 ANGLE = 16.0918 DIHED = 20.7095 - 1-4 NB = 15.9186 1-4 EEL = -693.4088 VDWAALS = 2894.9573 - EELEC = -21424.4393 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59838.8778 - Density = 0.9914 - DV/DL = -72.8544 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 463000 TIME(PS) = 946.000 TEMP(K) = 302.19 PRESS = 0.0 - Etot = -15559.8115 EKtot = 3585.6731 EPtot = -19145.4846 - BOND = 24.6863 ANGLE = 16.0918 DIHED = 20.7095 - 1-4 NB = 15.9186 1-4 EEL = -693.4088 VDWAALS = 2894.9573 - EELEC = -21424.4393 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59838.8778 - Density = 0.9914 - DV/DL = -72.8544 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 464000 TIME(PS) = 948.000 TEMP(K) = 305.07 PRESS = 0.0 - Etot = -15417.0166 EKtot = 3619.8447 EPtot = -19036.8613 - BOND = 17.0834 ANGLE = 24.7677 DIHED = 25.2282 - 1-4 NB = 16.1108 1-4 EEL = -690.4518 VDWAALS = 2852.2450 - EELEC = -21281.8447 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59858.0900 - Density = 0.9911 - DV/DL = -81.3919 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 464000 TIME(PS) = 948.000 TEMP(K) = 305.07 PRESS = 0.0 - Etot = -15417.0166 EKtot = 3619.8447 EPtot = -19036.8613 - BOND = 17.0834 ANGLE = 24.7677 DIHED = 25.2282 - 1-4 NB = 16.1108 1-4 EEL = -690.4518 VDWAALS = 2852.2450 - EELEC = -21281.8447 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59858.0900 - Density = 0.9911 - DV/DL = -81.3919 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 465000 TIME(PS) = 950.000 TEMP(K) = 297.07 PRESS = 0.0 - Etot = -15526.9906 EKtot = 3524.8770 EPtot = -19051.8676 - BOND = 18.4294 ANGLE = 23.8650 DIHED = 18.3671 - 1-4 NB = 14.8972 1-4 EEL = -690.6166 VDWAALS = 2767.0211 - EELEC = -21203.8309 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59969.0876 - Density = 0.9892 - DV/DL = -67.3076 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 465000 TIME(PS) = 950.000 TEMP(K) = 297.07 PRESS = 0.0 - Etot = -15526.9906 EKtot = 3524.8770 EPtot = -19051.8676 - BOND = 18.4294 ANGLE = 23.8650 DIHED = 18.3671 - 1-4 NB = 14.8972 1-4 EEL = -690.6166 VDWAALS = 2767.0211 - EELEC = -21203.8309 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59969.0876 - Density = 0.9892 - DV/DL = -67.3076 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 466000 TIME(PS) = 952.000 TEMP(K) = 296.23 PRESS = 0.0 - Etot = -15568.3836 EKtot = 3514.9756 EPtot = -19083.3591 - BOND = 27.1097 ANGLE = 31.4446 DIHED = 24.7458 - 1-4 NB = 14.8827 1-4 EEL = -685.3095 VDWAALS = 2742.4624 - EELEC = -21238.6949 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59909.0263 - Density = 0.9902 - DV/DL = -73.4729 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 466000 TIME(PS) = 952.000 TEMP(K) = 296.23 PRESS = 0.0 - Etot = -15568.3836 EKtot = 3514.9756 EPtot = -19083.3591 - BOND = 27.1097 ANGLE = 31.4446 DIHED = 24.7458 - 1-4 NB = 14.8827 1-4 EEL = -685.3095 VDWAALS = 2742.4624 - EELEC = -21238.6949 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59909.0263 - Density = 0.9902 - DV/DL = -73.4729 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 467000 TIME(PS) = 954.000 TEMP(K) = 295.36 PRESS = 0.0 - Etot = -15580.5241 EKtot = 3504.6519 EPtot = -19085.1759 - BOND = 17.9256 ANGLE = 27.4156 DIHED = 18.3138 - 1-4 NB = 15.3300 1-4 EEL = -690.0333 VDWAALS = 2718.7470 - EELEC = -21192.8745 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60242.3837 - Density = 0.9847 - DV/DL = -71.2784 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 467000 TIME(PS) = 954.000 TEMP(K) = 295.36 PRESS = 0.0 - Etot = -15580.5241 EKtot = 3504.6519 EPtot = -19085.1759 - BOND = 17.9256 ANGLE = 27.4156 DIHED = 18.3138 - 1-4 NB = 15.3300 1-4 EEL = -690.0333 VDWAALS = 2718.7470 - EELEC = -21192.8745 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60242.3837 - Density = 0.9847 - DV/DL = -71.2784 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 468000 TIME(PS) = 956.000 TEMP(K) = 296.93 PRESS = 0.0 - Etot = -15598.5997 EKtot = 3523.2261 EPtot = -19121.8258 - BOND = 21.5924 ANGLE = 29.4817 DIHED = 23.8864 - 1-4 NB = 16.2753 1-4 EEL = -693.0000 VDWAALS = 2797.6786 - EELEC = -21317.7401 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60144.0574 - Density = 0.9864 - DV/DL = -75.5117 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 468000 TIME(PS) = 956.000 TEMP(K) = 296.93 PRESS = 0.0 - Etot = -15598.5997 EKtot = 3523.2261 EPtot = -19121.8258 - BOND = 21.5924 ANGLE = 29.4817 DIHED = 23.8864 - 1-4 NB = 16.2753 1-4 EEL = -693.0000 VDWAALS = 2797.6786 - EELEC = -21317.7401 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60144.0574 - Density = 0.9864 - DV/DL = -75.5117 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 469000 TIME(PS) = 958.000 TEMP(K) = 296.58 PRESS = 0.0 - Etot = -15540.3189 EKtot = 3519.0330 EPtot = -19059.3518 - BOND = 20.4930 ANGLE = 21.9465 DIHED = 21.9373 - 1-4 NB = 14.4739 1-4 EEL = -697.2065 VDWAALS = 2741.6852 - EELEC = -21182.6812 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60141.7377 - Density = 0.9864 - DV/DL = -75.6734 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 469000 TIME(PS) = 958.000 TEMP(K) = 296.58 PRESS = 0.0 - Etot = -15540.3189 EKtot = 3519.0330 EPtot = -19059.3518 - BOND = 20.4930 ANGLE = 21.9465 DIHED = 21.9373 - 1-4 NB = 14.4739 1-4 EEL = -697.2065 VDWAALS = 2741.6852 - EELEC = -21182.6812 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60141.7377 - Density = 0.9864 - DV/DL = -75.6734 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 470000 TIME(PS) = 960.000 TEMP(K) = 302.04 PRESS = 0.0 - Etot = -15328.6207 EKtot = 3583.8984 EPtot = -18912.5191 - BOND = 23.3149 ANGLE = 24.8173 DIHED = 19.9966 - 1-4 NB = 13.6464 1-4 EEL = -682.3577 VDWAALS = 2768.4924 - EELEC = -21080.4289 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60354.2741 - Density = 0.9829 - DV/DL = -70.6522 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 470000 TIME(PS) = 960.000 TEMP(K) = 302.04 PRESS = 0.0 - Etot = -15328.6207 EKtot = 3583.8984 EPtot = -18912.5191 - BOND = 23.3149 ANGLE = 24.8173 DIHED = 19.9966 - 1-4 NB = 13.6464 1-4 EEL = -682.3577 VDWAALS = 2768.4924 - EELEC = -21080.4289 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60354.2741 - Density = 0.9829 - DV/DL = -70.6522 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 471000 TIME(PS) = 962.000 TEMP(K) = 295.94 PRESS = 0.0 - Etot = -15520.6243 EKtot = 3511.4863 EPtot = -19032.1106 - BOND = 17.5193 ANGLE = 24.0515 DIHED = 27.2530 - 1-4 NB = 16.1286 1-4 EEL = -698.6404 VDWAALS = 2744.7155 - EELEC = -21163.1380 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60410.2282 - Density = 0.9820 - DV/DL = -72.1711 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 471000 TIME(PS) = 962.000 TEMP(K) = 295.94 PRESS = 0.0 - Etot = -15520.6243 EKtot = 3511.4863 EPtot = -19032.1106 - BOND = 17.5193 ANGLE = 24.0515 DIHED = 27.2530 - 1-4 NB = 16.1286 1-4 EEL = -698.6404 VDWAALS = 2744.7155 - EELEC = -21163.1380 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60410.2282 - Density = 0.9820 - DV/DL = -72.1711 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 472000 TIME(PS) = 964.000 TEMP(K) = 299.21 PRESS = 0.0 - Etot = -15535.5784 EKtot = 3550.2344 EPtot = -19085.8127 - BOND = 17.3811 ANGLE = 23.9209 DIHED = 20.0324 - 1-4 NB = 15.1855 1-4 EEL = -691.2991 VDWAALS = 2846.0183 - EELEC = -21317.0518 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60472.9958 - Density = 0.9810 - DV/DL = -68.8801 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 472000 TIME(PS) = 964.000 TEMP(K) = 299.21 PRESS = 0.0 - Etot = -15535.5784 EKtot = 3550.2344 EPtot = -19085.8127 - BOND = 17.3811 ANGLE = 23.9209 DIHED = 20.0324 - 1-4 NB = 15.1855 1-4 EEL = -691.2991 VDWAALS = 2846.0183 - EELEC = -21317.0518 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60472.9958 - Density = 0.9810 - DV/DL = -68.8801 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 473000 TIME(PS) = 966.000 TEMP(K) = 298.12 PRESS = 0.0 - Etot = -15382.8048 EKtot = 3537.3687 EPtot = -18920.1734 - BOND = 22.3790 ANGLE = 20.6528 DIHED = 30.5849 - 1-4 NB = 13.6092 1-4 EEL = -685.4566 VDWAALS = 2832.7562 - EELEC = -21154.6990 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60378.2187 - Density = 0.9825 - DV/DL = -84.6464 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 473000 TIME(PS) = 966.000 TEMP(K) = 298.12 PRESS = 0.0 - Etot = -15382.8048 EKtot = 3537.3687 EPtot = -18920.1734 - BOND = 22.3790 ANGLE = 20.6528 DIHED = 30.5849 - 1-4 NB = 13.6092 1-4 EEL = -685.4566 VDWAALS = 2832.7562 - EELEC = -21154.6990 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60378.2187 - Density = 0.9825 - DV/DL = -84.6464 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 474000 TIME(PS) = 968.000 TEMP(K) = 293.32 PRESS = 0.0 - Etot = -15536.7262 EKtot = 3480.4375 EPtot = -19017.1637 - BOND = 16.9447 ANGLE = 23.2711 DIHED = 20.2057 - 1-4 NB = 16.0697 1-4 EEL = -688.8773 VDWAALS = 2822.8433 - EELEC = -21227.6208 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60317.6111 - Density = 0.9835 - DV/DL = -69.1694 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 474000 TIME(PS) = 968.000 TEMP(K) = 293.32 PRESS = 0.0 - Etot = -15536.7262 EKtot = 3480.4375 EPtot = -19017.1637 - BOND = 16.9447 ANGLE = 23.2711 DIHED = 20.2057 - 1-4 NB = 16.0697 1-4 EEL = -688.8773 VDWAALS = 2822.8433 - EELEC = -21227.6208 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60317.6111 - Density = 0.9835 - DV/DL = -69.1694 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 475000 TIME(PS) = 970.000 TEMP(K) = 299.96 PRESS = 0.0 - Etot = -15508.9981 EKtot = 3559.1824 EPtot = -19068.1805 - BOND = 19.9983 ANGLE = 19.6048 DIHED = 19.7108 - 1-4 NB = 16.3511 1-4 EEL = -689.5970 VDWAALS = 2804.7679 - EELEC = -21259.0163 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.8833 - Density = 0.9888 - DV/DL = -69.5176 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 475000 TIME(PS) = 970.000 TEMP(K) = 299.96 PRESS = 0.0 - Etot = -15508.9981 EKtot = 3559.1824 EPtot = -19068.1805 - BOND = 19.9983 ANGLE = 19.6048 DIHED = 19.7108 - 1-4 NB = 16.3511 1-4 EEL = -689.5970 VDWAALS = 2804.7679 - EELEC = -21259.0163 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.8833 - Density = 0.9888 - DV/DL = -69.5176 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 476000 TIME(PS) = 972.000 TEMP(K) = 299.64 PRESS = 0.0 - Etot = -15516.3056 EKtot = 3555.4175 EPtot = -19071.7231 - BOND = 20.2075 ANGLE = 22.3440 DIHED = 25.3454 - 1-4 NB = 14.2413 1-4 EEL = -687.4468 VDWAALS = 2727.6404 - EELEC = -21194.0549 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.2721 - Density = 0.9855 - DV/DL = -67.9618 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 476000 TIME(PS) = 972.000 TEMP(K) = 299.64 PRESS = 0.0 - Etot = -15516.3056 EKtot = 3555.4175 EPtot = -19071.7231 - BOND = 20.2075 ANGLE = 22.3440 DIHED = 25.3454 - 1-4 NB = 14.2413 1-4 EEL = -687.4468 VDWAALS = 2727.6404 - EELEC = -21194.0549 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.2721 - Density = 0.9855 - DV/DL = -67.9618 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 477000 TIME(PS) = 974.000 TEMP(K) = 295.85 PRESS = 0.0 - Etot = -15622.0001 EKtot = 3510.4380 EPtot = -19132.4380 - BOND = 16.1936 ANGLE = 25.8991 DIHED = 22.2955 - 1-4 NB = 12.9955 1-4 EEL = -684.9474 VDWAALS = 2874.9761 - EELEC = -21399.8505 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59875.0896 - Density = 0.9908 - DV/DL = -79.7362 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 477000 TIME(PS) = 974.000 TEMP(K) = 295.85 PRESS = 0.0 - Etot = -15622.0001 EKtot = 3510.4380 EPtot = -19132.4380 - BOND = 16.1936 ANGLE = 25.8991 DIHED = 22.2955 - 1-4 NB = 12.9955 1-4 EEL = -684.9474 VDWAALS = 2874.9761 - EELEC = -21399.8505 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59875.0896 - Density = 0.9908 - DV/DL = -79.7362 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 478000 TIME(PS) = 976.000 TEMP(K) = 290.42 PRESS = 0.0 - Etot = -15806.3157 EKtot = 3445.9795 EPtot = -19252.2952 - BOND = 36.4567 ANGLE = 28.1579 DIHED = 18.8078 - 1-4 NB = 15.6915 1-4 EEL = -694.2312 VDWAALS = 2779.8916 - EELEC = -21437.0695 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60297.5432 - Density = 0.9838 - DV/DL = -81.7694 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 478000 TIME(PS) = 976.000 TEMP(K) = 290.42 PRESS = 0.0 - Etot = -15806.3157 EKtot = 3445.9795 EPtot = -19252.2952 - BOND = 36.4567 ANGLE = 28.1579 DIHED = 18.8078 - 1-4 NB = 15.6915 1-4 EEL = -694.2312 VDWAALS = 2779.8916 - EELEC = -21437.0695 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60297.5432 - Density = 0.9838 - DV/DL = -81.7694 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 479000 TIME(PS) = 978.000 TEMP(K) = 297.18 PRESS = 0.0 - Etot = -15598.2708 EKtot = 3526.2058 EPtot = -19124.4766 - BOND = 15.8844 ANGLE = 28.7523 DIHED = 23.8591 - 1-4 NB = 17.2735 1-4 EEL = -692.6580 VDWAALS = 2828.5796 - EELEC = -21346.1676 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60504.4276 - Density = 0.9805 - DV/DL = -76.5071 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 479000 TIME(PS) = 978.000 TEMP(K) = 297.18 PRESS = 0.0 - Etot = -15598.2708 EKtot = 3526.2058 EPtot = -19124.4766 - BOND = 15.8844 ANGLE = 28.7523 DIHED = 23.8591 - 1-4 NB = 17.2735 1-4 EEL = -692.6580 VDWAALS = 2828.5796 - EELEC = -21346.1676 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60504.4276 - Density = 0.9805 - DV/DL = -76.5071 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 480000 TIME(PS) = 980.000 TEMP(K) = 298.87 PRESS = 0.0 - Etot = -15576.4566 EKtot = 3546.3040 EPtot = -19122.7605 - BOND = 25.2686 ANGLE = 27.3726 DIHED = 17.0184 - 1-4 NB = 14.5252 1-4 EEL = -684.5404 VDWAALS = 2848.5857 - EELEC = -21370.9907 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60129.5974 - Density = 0.9866 - DV/DL = -70.9647 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 480000 TIME(PS) = 980.000 TEMP(K) = 298.87 PRESS = 0.0 - Etot = -15576.4566 EKtot = 3546.3040 EPtot = -19122.7605 - BOND = 25.2686 ANGLE = 27.3726 DIHED = 17.0184 - 1-4 NB = 14.5252 1-4 EEL = -684.5404 VDWAALS = 2848.5857 - EELEC = -21370.9907 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60129.5974 - Density = 0.9866 - DV/DL = -70.9647 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 481000 TIME(PS) = 982.000 TEMP(K) = 302.37 PRESS = 0.0 - Etot = -15489.0910 EKtot = 3587.7622 EPtot = -19076.8532 - BOND = 17.9351 ANGLE = 27.0571 DIHED = 22.3874 - 1-4 NB = 16.6404 1-4 EEL = -694.9621 VDWAALS = 2781.2412 - EELEC = -21247.1524 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59826.6839 - Density = 0.9916 - DV/DL = -71.1584 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 481000 TIME(PS) = 982.000 TEMP(K) = 302.37 PRESS = 0.0 - Etot = -15489.0910 EKtot = 3587.7622 EPtot = -19076.8532 - BOND = 17.9351 ANGLE = 27.0571 DIHED = 22.3874 - 1-4 NB = 16.6404 1-4 EEL = -694.9621 VDWAALS = 2781.2412 - EELEC = -21247.1524 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59826.6839 - Density = 0.9916 - DV/DL = -71.1584 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 482000 TIME(PS) = 984.000 TEMP(K) = 298.65 PRESS = 0.0 - Etot = -15518.3543 EKtot = 3543.6814 EPtot = -19062.0357 - BOND = 24.1750 ANGLE = 23.5073 DIHED = 32.4871 - 1-4 NB = 16.5133 1-4 EEL = -701.4728 VDWAALS = 2727.8707 - EELEC = -21185.1164 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60229.7658 - Density = 0.9850 - DV/DL = -74.5493 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 482000 TIME(PS) = 984.000 TEMP(K) = 298.65 PRESS = 0.0 - Etot = -15518.3543 EKtot = 3543.6814 EPtot = -19062.0357 - BOND = 24.1750 ANGLE = 23.5073 DIHED = 32.4871 - 1-4 NB = 16.5133 1-4 EEL = -701.4728 VDWAALS = 2727.8707 - EELEC = -21185.1164 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60229.7658 - Density = 0.9850 - DV/DL = -74.5493 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 483000 TIME(PS) = 986.000 TEMP(K) = 307.63 PRESS = 0.0 - Etot = -15384.9507 EKtot = 3650.2417 EPtot = -19035.1924 - BOND = 21.6424 ANGLE = 23.8008 DIHED = 32.8122 - 1-4 NB = 15.5201 1-4 EEL = -700.3891 VDWAALS = 2749.3567 - EELEC = -21177.9355 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60411.6431 - Density = 0.9820 - DV/DL = -75.5076 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 483000 TIME(PS) = 986.000 TEMP(K) = 307.63 PRESS = 0.0 - Etot = -15384.9507 EKtot = 3650.2417 EPtot = -19035.1924 - BOND = 21.6424 ANGLE = 23.8008 DIHED = 32.8122 - 1-4 NB = 15.5201 1-4 EEL = -700.3891 VDWAALS = 2749.3567 - EELEC = -21177.9355 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60411.6431 - Density = 0.9820 - DV/DL = -75.5076 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 484000 TIME(PS) = 988.000 TEMP(K) = 297.17 PRESS = 0.0 - Etot = -15413.5433 EKtot = 3526.1204 EPtot = -18939.6637 - BOND = 18.7473 ANGLE = 26.6772 DIHED = 27.9890 - 1-4 NB = 14.5371 1-4 EEL = -692.5151 VDWAALS = 2820.3116 - EELEC = -21155.4108 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60396.1882 - Density = 0.9822 - DV/DL = -76.1128 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 484000 TIME(PS) = 988.000 TEMP(K) = 297.17 PRESS = 0.0 - Etot = -15413.5433 EKtot = 3526.1204 EPtot = -18939.6637 - BOND = 18.7473 ANGLE = 26.6772 DIHED = 27.9890 - 1-4 NB = 14.5371 1-4 EEL = -692.5151 VDWAALS = 2820.3116 - EELEC = -21155.4108 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60396.1882 - Density = 0.9822 - DV/DL = -76.1128 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 485000 TIME(PS) = 990.000 TEMP(K) = 288.00 PRESS = 0.0 - Etot = -15675.0744 EKtot = 3417.2632 EPtot = -19092.3376 - BOND = 23.8863 ANGLE = 27.1348 DIHED = 31.2055 - 1-4 NB = 15.0526 1-4 EEL = -690.6572 VDWAALS = 2737.8084 - EELEC = -21236.7680 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60493.5202 - Density = 0.9807 - DV/DL = -70.0895 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 485000 TIME(PS) = 990.000 TEMP(K) = 288.00 PRESS = 0.0 - Etot = -15675.0744 EKtot = 3417.2632 EPtot = -19092.3376 - BOND = 23.8863 ANGLE = 27.1348 DIHED = 31.2055 - 1-4 NB = 15.0526 1-4 EEL = -690.6572 VDWAALS = 2737.8084 - EELEC = -21236.7680 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60493.5202 - Density = 0.9807 - DV/DL = -70.0895 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 486000 TIME(PS) = 992.000 TEMP(K) = 303.97 PRESS = 0.0 - Etot = -15499.2513 EKtot = 3606.7539 EPtot = -19106.0052 - BOND = 19.7963 ANGLE = 25.8846 DIHED = 31.2751 - 1-4 NB = 16.0036 1-4 EEL = -691.1370 VDWAALS = 2770.0887 - EELEC = -21277.9165 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59736.7558 - Density = 0.9931 - DV/DL = -74.4340 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 486000 TIME(PS) = 992.000 TEMP(K) = 303.97 PRESS = 0.0 - Etot = -15499.2513 EKtot = 3606.7539 EPtot = -19106.0052 - BOND = 19.7963 ANGLE = 25.8846 DIHED = 31.2751 - 1-4 NB = 16.0036 1-4 EEL = -691.1370 VDWAALS = 2770.0887 - EELEC = -21277.9165 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59736.7558 - Density = 0.9931 - DV/DL = -74.4340 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 487000 TIME(PS) = 994.000 TEMP(K) = 295.17 PRESS = 0.0 - Etot = -15681.7363 EKtot = 3502.3999 EPtot = -19184.1362 - BOND = 26.4724 ANGLE = 28.3182 DIHED = 15.7400 - 1-4 NB = 15.1925 1-4 EEL = -687.4656 VDWAALS = 2850.4298 - EELEC = -21432.8236 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59730.4945 - Density = 0.9932 - DV/DL = -75.8955 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 487000 TIME(PS) = 994.000 TEMP(K) = 295.17 PRESS = 0.0 - Etot = -15681.7363 EKtot = 3502.3999 EPtot = -19184.1362 - BOND = 26.4724 ANGLE = 28.3182 DIHED = 15.7400 - 1-4 NB = 15.1925 1-4 EEL = -687.4656 VDWAALS = 2850.4298 - EELEC = -21432.8236 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59730.4945 - Density = 0.9932 - DV/DL = -75.8955 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 488000 TIME(PS) = 996.000 TEMP(K) = 294.62 PRESS = 0.0 - Etot = -15576.9303 EKtot = 3495.8701 EPtot = -19072.8004 - BOND = 23.5292 ANGLE = 19.5894 DIHED = 16.2851 - 1-4 NB = 13.0513 1-4 EEL = -691.6673 VDWAALS = 2677.9830 - EELEC = -21131.5713 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59880.9547 - Density = 0.9907 - DV/DL = -73.3974 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 488000 TIME(PS) = 996.000 TEMP(K) = 294.62 PRESS = 0.0 - Etot = -15576.9303 EKtot = 3495.8701 EPtot = -19072.8004 - BOND = 23.5292 ANGLE = 19.5894 DIHED = 16.2851 - 1-4 NB = 13.0513 1-4 EEL = -691.6673 VDWAALS = 2677.9830 - EELEC = -21131.5713 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59880.9547 - Density = 0.9907 - DV/DL = -73.3974 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 489000 TIME(PS) = 998.000 TEMP(K) = 296.40 PRESS = 0.0 - Etot = -15493.9576 EKtot = 3516.9937 EPtot = -19010.9513 - BOND = 37.6950 ANGLE = 20.3663 DIHED = 22.0569 - 1-4 NB = 20.4763 1-4 EEL = -707.6501 VDWAALS = 2757.5866 - EELEC = -21161.4822 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60010.1329 - Density = 0.9886 - DV/DL = -68.9928 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 489000 TIME(PS) = 998.000 TEMP(K) = 296.40 PRESS = 0.0 - Etot = -15493.9576 EKtot = 3516.9937 EPtot = -19010.9513 - BOND = 37.6950 ANGLE = 20.3663 DIHED = 22.0569 - 1-4 NB = 20.4763 1-4 EEL = -707.6501 VDWAALS = 2757.5866 - EELEC = -21161.4822 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60010.1329 - Density = 0.9886 - DV/DL = -68.9928 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 490000 TIME(PS) = 1000.000 TEMP(K) = 301.87 PRESS = 0.0 - Etot = -15495.3932 EKtot = 3581.8066 EPtot = -19077.1998 - BOND = 19.5917 ANGLE = 18.6849 DIHED = 19.3884 - 1-4 NB = 17.4152 1-4 EEL = -695.9475 VDWAALS = 2887.6416 - EELEC = -21343.9742 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60350.4902 - Density = 0.9830 - DV/DL = -77.6269 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 490000 TIME(PS) = 1000.000 TEMP(K) = 301.87 PRESS = 0.0 - Etot = -15495.3932 EKtot = 3581.8066 EPtot = -19077.1998 - BOND = 19.5917 ANGLE = 18.6849 DIHED = 19.3884 - 1-4 NB = 17.4152 1-4 EEL = -695.9475 VDWAALS = 2887.6416 - EELEC = -21343.9742 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60350.4902 - Density = 0.9830 - DV/DL = -77.6269 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 491000 TIME(PS) = 1002.000 TEMP(K) = 302.44 PRESS = 0.0 - Etot = -15440.4712 EKtot = 3588.6658 EPtot = -19029.1369 - BOND = 23.7445 ANGLE = 20.2597 DIHED = 21.1688 - 1-4 NB = 13.8641 1-4 EEL = -695.2518 VDWAALS = 2785.7165 - EELEC = -21198.6386 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59977.3353 - Density = 0.9891 - DV/DL = -80.2936 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 491000 TIME(PS) = 1002.000 TEMP(K) = 302.44 PRESS = 0.0 - Etot = -15440.4712 EKtot = 3588.6658 EPtot = -19029.1369 - BOND = 23.7445 ANGLE = 20.2597 DIHED = 21.1688 - 1-4 NB = 13.8641 1-4 EEL = -695.2518 VDWAALS = 2785.7165 - EELEC = -21198.6386 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59977.3353 - Density = 0.9891 - DV/DL = -80.2936 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 492000 TIME(PS) = 1004.000 TEMP(K) = 300.69 PRESS = 0.0 - Etot = -15438.6651 EKtot = 3567.8433 EPtot = -19006.5083 - BOND = 25.2088 ANGLE = 22.5299 DIHED = 26.2283 - 1-4 NB = 16.6616 1-4 EEL = -699.3968 VDWAALS = 2807.7751 - EELEC = -21205.5153 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59969.7806 - Density = 0.9892 - DV/DL = -79.4467 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 492000 TIME(PS) = 1004.000 TEMP(K) = 300.69 PRESS = 0.0 - Etot = -15438.6651 EKtot = 3567.8433 EPtot = -19006.5083 - BOND = 25.2088 ANGLE = 22.5299 DIHED = 26.2283 - 1-4 NB = 16.6616 1-4 EEL = -699.3968 VDWAALS = 2807.7751 - EELEC = -21205.5153 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59969.7806 - Density = 0.9892 - DV/DL = -79.4467 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 493000 TIME(PS) = 1006.000 TEMP(K) = 298.33 PRESS = 0.0 - Etot = -15503.7117 EKtot = 3539.8618 EPtot = -19043.5735 - BOND = 18.9294 ANGLE = 27.5777 DIHED = 23.7247 - 1-4 NB = 18.7132 1-4 EEL = -697.1437 VDWAALS = 2842.8305 - EELEC = -21278.2054 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59510.6753 - Density = 0.9969 - DV/DL = -72.9478 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 493000 TIME(PS) = 1006.000 TEMP(K) = 298.33 PRESS = 0.0 - Etot = -15503.7117 EKtot = 3539.8618 EPtot = -19043.5735 - BOND = 18.9294 ANGLE = 27.5777 DIHED = 23.7247 - 1-4 NB = 18.7132 1-4 EEL = -697.1437 VDWAALS = 2842.8305 - EELEC = -21278.2054 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59510.6753 - Density = 0.9969 - DV/DL = -72.9478 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 494000 TIME(PS) = 1008.000 TEMP(K) = 300.41 PRESS = 0.0 - Etot = -15449.7629 EKtot = 3564.4919 EPtot = -19014.2549 - BOND = 22.0889 ANGLE = 28.8485 DIHED = 18.1950 - 1-4 NB = 15.1114 1-4 EEL = -691.3660 VDWAALS = 2771.8221 - EELEC = -21178.9548 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59928.5327 - Density = 0.9899 - DV/DL = -70.9079 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 494000 TIME(PS) = 1008.000 TEMP(K) = 300.41 PRESS = 0.0 - Etot = -15449.7629 EKtot = 3564.4919 EPtot = -19014.2549 - BOND = 22.0889 ANGLE = 28.8485 DIHED = 18.1950 - 1-4 NB = 15.1114 1-4 EEL = -691.3660 VDWAALS = 2771.8221 - EELEC = -21178.9548 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59928.5327 - Density = 0.9899 - DV/DL = -70.9079 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 495000 TIME(PS) = 1010.000 TEMP(K) = 289.55 PRESS = 0.0 - Etot = -15600.5280 EKtot = 3435.6914 EPtot = -19036.2194 - BOND = 22.9358 ANGLE = 17.7974 DIHED = 21.7365 - 1-4 NB = 14.9947 1-4 EEL = -689.6469 VDWAALS = 2756.1765 - EELEC = -21180.2135 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59491.3127 - Density = 0.9972 - DV/DL = -65.8585 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 495000 TIME(PS) = 1010.000 TEMP(K) = 289.55 PRESS = 0.0 - Etot = -15600.5280 EKtot = 3435.6914 EPtot = -19036.2194 - BOND = 22.9358 ANGLE = 17.7974 DIHED = 21.7365 - 1-4 NB = 14.9947 1-4 EEL = -689.6469 VDWAALS = 2756.1765 - EELEC = -21180.2135 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59491.3127 - Density = 0.9972 - DV/DL = -65.8585 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 496000 TIME(PS) = 1012.000 TEMP(K) = 301.37 PRESS = 0.0 - Etot = -15504.5538 EKtot = 3575.8623 EPtot = -19080.4161 - BOND = 23.5282 ANGLE = 18.1518 DIHED = 30.5205 - 1-4 NB = 15.9727 1-4 EEL = -692.0792 VDWAALS = 2770.9653 - EELEC = -21247.4754 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60130.1691 - Density = 0.9866 - DV/DL = -74.5464 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 496000 TIME(PS) = 1012.000 TEMP(K) = 301.37 PRESS = 0.0 - Etot = -15504.5538 EKtot = 3575.8623 EPtot = -19080.4161 - BOND = 23.5282 ANGLE = 18.1518 DIHED = 30.5205 - 1-4 NB = 15.9727 1-4 EEL = -692.0792 VDWAALS = 2770.9653 - EELEC = -21247.4754 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60130.1691 - Density = 0.9866 - DV/DL = -74.5464 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 497000 TIME(PS) = 1014.000 TEMP(K) = 301.15 PRESS = 0.0 - Etot = -15421.6426 EKtot = 3573.2546 EPtot = -18994.8972 - BOND = 20.3177 ANGLE = 23.8059 DIHED = 18.8120 - 1-4 NB = 12.9977 1-4 EEL = -684.5636 VDWAALS = 2757.2897 - EELEC = -21143.5566 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60391.4905 - Density = 0.9823 - DV/DL = -71.6191 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 497000 TIME(PS) = 1014.000 TEMP(K) = 301.15 PRESS = 0.0 - Etot = -15421.6426 EKtot = 3573.2546 EPtot = -18994.8972 - BOND = 20.3177 ANGLE = 23.8059 DIHED = 18.8120 - 1-4 NB = 12.9977 1-4 EEL = -684.5636 VDWAALS = 2757.2897 - EELEC = -21143.5566 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60391.4905 - Density = 0.9823 - DV/DL = -71.6191 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 498000 TIME(PS) = 1016.000 TEMP(K) = 297.23 PRESS = 0.0 - Etot = -15458.6974 EKtot = 3526.8291 EPtot = -18985.5265 - BOND = 28.9987 ANGLE = 24.3473 DIHED = 19.9750 - 1-4 NB = 14.7518 1-4 EEL = -692.5312 VDWAALS = 2689.7049 - EELEC = -21070.7730 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60203.3382 - Density = 0.9854 - DV/DL = -83.3411 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 498000 TIME(PS) = 1016.000 TEMP(K) = 297.23 PRESS = 0.0 - Etot = -15458.6974 EKtot = 3526.8291 EPtot = -18985.5265 - BOND = 28.9987 ANGLE = 24.3473 DIHED = 19.9750 - 1-4 NB = 14.7518 1-4 EEL = -692.5312 VDWAALS = 2689.7049 - EELEC = -21070.7730 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60203.3382 - Density = 0.9854 - DV/DL = -83.3411 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 499000 TIME(PS) = 1018.000 TEMP(K) = 290.95 PRESS = 0.0 - Etot = -15635.4394 EKtot = 3452.2446 EPtot = -19087.6841 - BOND = 17.8003 ANGLE = 23.4676 DIHED = 23.4923 - 1-4 NB = 13.1531 1-4 EEL = -687.2411 VDWAALS = 2656.7268 - EELEC = -21135.0831 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60034.6648 - Density = 0.9882 - DV/DL = -73.0861 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 499000 TIME(PS) = 1018.000 TEMP(K) = 290.95 PRESS = 0.0 - Etot = -15635.4394 EKtot = 3452.2446 EPtot = -19087.6841 - BOND = 17.8003 ANGLE = 23.4676 DIHED = 23.4923 - 1-4 NB = 13.1531 1-4 EEL = -687.2411 VDWAALS = 2656.7268 - EELEC = -21135.0831 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60034.6648 - Density = 0.9882 - DV/DL = -73.0861 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 304.99 PRESS = 0.0 - Etot = -15461.4295 EKtot = 3618.9199 EPtot = -19080.3494 - BOND = 29.2180 ANGLE = 26.7717 DIHED = 23.7764 - 1-4 NB = 14.7011 1-4 EEL = -688.6730 VDWAALS = 2744.2043 - EELEC = -21230.3479 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60465.2625 - Density = 0.9811 - DV/DL = -70.4435 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 304.99 PRESS = 0.0 - Etot = -15461.4295 EKtot = 3618.9199 EPtot = -19080.3494 - BOND = 29.2180 ANGLE = 26.7717 DIHED = 23.7764 - 1-4 NB = 14.7011 1-4 EEL = -688.6730 VDWAALS = 2744.2043 - EELEC = -21230.3479 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60465.2625 - Density = 0.9811 - DV/DL = -70.4435 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.71 PRESS = 0.0 - Etot = -15539.9187 EKtot = 3532.4838 EPtot = -19072.4026 - BOND = 21.2707 ANGLE = 23.6501 DIHED = 22.7512 - 1-4 NB = 15.6430 1-4 EEL = -691.7446 VDWAALS = 2778.7423 - EELEC = -21242.7153 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60035.0875 - Density = 0.9882 - DV/DL = -74.2156 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.99 PRESS = 0.0 - Etot = 83.5815 EKtot = 47.3676 EPtot = 66.2821 - BOND = 4.1932 ANGLE = 3.8320 DIHED = 4.0990 - 1-4 NB = 1.4952 1-4 EEL = 4.4356 VDWAALS = 66.4810 - EELEC = 105.9147 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 355.5016 - Density = 0.0059 - DV/DL = 4.5564 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.71 PRESS = 0.0 - Etot = -15539.9187 EKtot = 3532.4838 EPtot = -19072.4026 - BOND = 21.2707 ANGLE = 23.6501 DIHED = 22.7512 - 1-4 NB = 15.6430 1-4 EEL = -691.7446 VDWAALS = 2778.7423 - EELEC = -21242.7153 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60035.0875 - Density = 0.9882 - DV/DL = -74.2156 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.99 PRESS = 0.0 - Etot = 83.5815 EKtot = 47.3676 EPtot = 66.2821 - BOND = 4.1932 ANGLE = 3.8320 DIHED = 4.0990 - 1-4 NB = 1.4952 1-4 EEL = 4.4356 VDWAALS = 66.4810 - EELEC = 105.9147 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 355.5016 - Density = 0.0059 - DV/DL = 4.5564 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.99 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -73.4748 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -73.4748 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 500000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.42 PRESS = 0.0 - Etot = -15549.3429 EKtot = 3529.0111 EPtot = -19078.3540 - BOND = 21.3237 ANGLE = 23.8708 DIHED = 23.0625 - 1-4 NB = 15.7079 1-4 EEL = -691.5248 VDWAALS = 2782.1505 - EELEC = -21252.9447 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60073.0928 - Density = 0.9876 - DV/DL = -73.9280 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.87 PRESS = 0.0 - Etot = 146.5605 EKtot = 57.7544 EPtot = 109.9915 - BOND = 4.0996 ANGLE = 3.9202 DIHED = 3.9497 - 1-4 NB = 1.4822 1-4 EEL = 4.4781 VDWAALS = 78.4929 - EELEC = 165.5469 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 353.3645 - Density = 0.0058 - DV/DL = 4.4806 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 500000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.42 PRESS = 0.0 - Etot = -15549.3429 EKtot = 3529.0111 EPtot = -19078.3540 - BOND = 21.3237 ANGLE = 23.8708 DIHED = 23.0625 - 1-4 NB = 15.7079 1-4 EEL = -691.5248 VDWAALS = 2782.1505 - EELEC = -21252.9447 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60073.0928 - Density = 0.9876 - DV/DL = -73.9280 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.87 PRESS = 0.0 - Etot = 146.5605 EKtot = 57.7544 EPtot = 109.9915 - BOND = 4.0996 ANGLE = 3.9202 DIHED = 3.9497 - 1-4 NB = 1.4822 1-4 EEL = 4.4781 VDWAALS = 78.4929 - EELEC = 165.5469 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 353.3645 - Density = 0.0058 - DV/DL = 4.4806 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 500000 STEPS - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.87 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -73.1889 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 - EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -73.1889 - ------------------------------------------------------------------------------ - -| MC Barostat: 5000 volume changes attempted. -| MC Barostat: 1992 changes successful ( 39.84%) - ------------------------------------------------------------------------------ - --------------------------------------------------------------------------------- - 5. TIMINGS --------------------------------------------------------------------------------- - -| NonSetup CPU Time in Major Routines: -| -| Routine Sec % -| ------------------------------ -| Nonbond 206.85 80.16 -| Bond 0.00 0.00 -| Angle 0.00 0.00 -| Dihedral 0.00 0.00 -| Shake 4.32 1.67 -| RunMD 44.78 17.35 -| Other 2.09 0.81 -| ------------------------------ -| Total 258.04 - -| PME Nonbond Pairlist CPU Time: -| -| Routine Sec % -| --------------------------------- -| Set Up Cit 0.00 0.00 -| Build List 0.00 0.00 -| --------------------------------- -| Total 0.00 0.00 - -| PME Direct Force CPU Time: -| -| Routine Sec % -| --------------------------------- -| NonBonded Calc 0.00 0.00 -| Exclude Masked 0.00 0.00 -| Other 0.39 0.15 -| --------------------------------- -| Total 0.39 0.15 - -| PME Reciprocal Force CPU Time: -| -| Routine Sec % -| --------------------------------- -| 1D bspline 0.00 0.00 -| Grid Charges 0.00 0.00 -| Scalar Sum 0.00 0.00 -| Gradient Sum 0.00 0.00 -| FFT 0.00 0.00 -| --------------------------------- -| Total 0.00 0.00 - -| Final Performance Info: -| ----------------------------------------------------- -| Average timings for last 37000 steps: -| Elapsed(s) = 19.15 Per Step(ms) = 0.52 -| ns/day = 333.82 seconds/ns = 258.82 -| -| Average timings for all steps: -| Elapsed(s) = 259.07 Per Step(ms) = 0.52 -| ns/day = 333.50 seconds/ns = 259.07 -| ----------------------------------------------------- - -| Setup CPU time: 0.88 seconds -| NonSetup CPU time: 258.04 seconds -| Total CPU time: 258.92 seconds 0.07 hours - -| Setup wall time: 1 seconds -| NonSetup wall time: 259 seconds -| Total wall time: 260 seconds 0.07 hours diff --git a/src/alchemtest/amber/simplesolvated/charge/1.00/ti-1.00.out.tar.bz2 b/src/alchemtest/amber/simplesolvated/charge/1.00/ti-1.00.out.tar.bz2 new file mode 100644 index 0000000000000000000000000000000000000000..6dc4cdd5b5cfba4cc8b7b2a312a942375f665374 GIT binary patch literal 46035 zcmeFYi(iuG|36NxZE9u8n2{-kNs|haCXN`Lz)Zj+IArB;B4vARpvI&3MT;xR-s zwJbnU(JWC%tZm96v#b=sY1TXNP|#sYhpprH-sk&!d_Ujs_xJk~e)xER*TsEb_sw-* z*Xw#c4;PuWZzFEo&ehDF7{eOx`M{(15Xef1M;av? z0f8(Uei|PFd-6ME-Yr;s1OyTv0{IZ~!N*>TH4q3S>f`U`ZSAHXhY*fKU|@OPwyltl zMj`XcAoG6s>q7{{BLoJS=lLJVM=y>;LgFDIjHVE<1uq!n?7Xe>5}VQF;~@~Qd0WBC ze_!*W4Bjb_@p#CMvTgBYJ-rtokb@7r^SsXDe}*xRH_r=-qD2(=X8rDMg)EHOMs9)@ zLe9?LdLRtq1zD7zxh?Ty*7VIqgap=6QVUYO6 z!H|$!VX=1h{ zr)w58H_Tg^c-#XP>^1*5dH&hPHRo4C%4s3WkHiJwiO1(3=VKrN-~D@65U-!83xc*W z&|4w%&i-5Whm^0ZnGdO%zi$Ji=7Xp?*t6UIA|{`tGA@Z$S%#mLko9 zVfb_F)sG-2wnEY&ko0t(>iBn%TVWqiwn9FLrbO0&t%YrXKn!uuX^P=bR&OgmzB25a zYEKm;niAumj`QF5(Y(;akzfz<_D$+WwMu&OT4+sZ@dwDWkXyGP{+l9yI{PVeXr3=L zqQ-Yg@c+EKfA8?v`iXaUv)UgOAM*T!{G$FMbn~_bPe?Rxethy44#f00vs*D7KA!PV zb7>B^e*V)-Fv}=>7B-NTd8ugM=r<=bz8%kgeeClWThg14LxvO)kulr1LLg)a#OFBJ z_`E0QzJ-FH|NWZhskq*|^}oxI)n(QHTL}{LNod)>W#s=;xw@b_>VJJd&ja#FRP_HU zf`fT$&FZw3|69fX`8DMKI2!_4{CoZizy}%JHau}*!Ns>ekd+_D{YJ|EamBjU$OV5D zZ28e%I`>!oeo<8A_qL~XqOM~$v2+!a#lr6|2(+! 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z!im$OoMaib!WYdt-DgjvP;)`L#Cb!1Y`h~pN$)kPv-ls<2hJK_+4bzxee{D{Y{`wM aNoOq{~dV)jY1zhq!{P<`hNk{9OK^r literal 0 HcmV?d00001 diff --git a/src/alchemtest/amber/simplesolvated/vdw/0.20634/ti-0.20634.out b/src/alchemtest/amber/simplesolvated/vdw/0.20634/ti-0.20634.out deleted file mode 100644 index b2f036e..0000000 --- a/src/alchemtest/amber/simplesolvated/vdw/0.20634/ti-0.20634.out +++ /dev/null @@ -1,19953 +0,0 @@ - - ------------------------------------------------------- - Amber 16 PMEMD 2016 - ------------------------------------------------------- - -| PMEMD implementation of SANDER, Release 16 - -| Run on 09/25/2017 at 15:28:21 - -| Executable path: /software/amber16_latest_patched/bin/pmemd.cuda -| Working directory: /free_energy/17124-1~18637-1/solvated/vdw/0.20634 -| Hostname: stxcompute004 - - [-O]verwriting output - -File Assignments: -| MDIN: ti.in -| MDOUT: ti-0.20634.out -| INPCRD: heat-0.20634.rst7 -| PARM: ti.parm7 -| RESTRT: ti-0.20634.rst7 -| REFC: heat-0.20634.rst7 -| MDVEL: mdvel -| MDEN: ti-0.20634.en -| MDCRD: ti-0.20634.nc -| MDINFO: ti-0.20634.info -| MDFRC: mdfrc - - - Here is the input file: - -TI/FEP, NpT, vdW+bonded transformation - &cntrl - ! please adjust namelist parameters to your needs! - - ! parameters for general MD - imin = 0, nstlim = 500000, irest = 1, ntx = 5, dt = 0.002, - ntt = 3, temp0 = 298.0, gamma_ln = 2.0, ig = -1, - ntb = 2, - ntp = 1, barostat = 2, pres0 = 1.01325, taup = 2.0, - ntwe = 1000, ntwx = 10000, ntpr = 1000, ntwr = 50000, ntave = 50000, - ioutfm = 1, iwrap = 1, ntxo = 2, - - ! parameters for alchemical free energy simulation - ntc = 2, ntf = 1, - noshakemask = ':1,2', - - icfe = 1, ifsc = 1, clambda = 0.20634, scalpha = 0.5, scbeta = 12.0, - ifmbar = 0, bar_intervall = 500, bar_l_min = 0.0, bar_l_max = 1.0, - bar_l_incr = 0.1, ! ntpr = bar_intervall for alchemical analysis tool - - timask1=':1', timask2=':2', -scmask1='', -scmask2=':2@C28,O29,C30,H50,H51,H52,H53', - crgmask = '', - / - &ewald - / - - -Note: ig = -1. Setting random seed to 38177 based on wallclock time in - microseconds. -| irandom = 1, using AMBER's internal random number generator (default). - -|--------------------- INFORMATION ---------------------- -| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. -| Version 16.0.0 -| -| 02/25/2016 -| -| Implementation by: -| Ross C. Walker (SDSC) -| Scott Le Grand (nVIDIA) -| -| Precision model in use: -| [SPFP] - Single Precision Forces, 64-bit Fixed Point -| Accumulation. (Default) -| -|-------------------------------------------------------- - -|----------------- CITATION INFORMATION ----------------- -| -| When publishing work that utilized the CUDA version -| of AMBER, please cite the following in addition to -| the regular AMBER citations: -| -| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan -| Poole; Scott Le Grand; Ross C. Walker "Routine -| microsecond molecular dynamics simulations with -| AMBER - Part II: Particle Mesh Ewald", J. Chem. -| Theory Comput., 2013, 9 (9), pp3878-3888, -| DOI: 10.1021/ct400314y. -| -| - Andreas W. Goetz; Mark J. Williamson; Dong Xu; -| Duncan Poole; Scott Le Grand; Ross C. Walker -| "Routine microsecond molecular dynamics simulations -| with AMBER - Part I: Generalized Born", J. Chem. -| Theory Comput., 2012, 8 (5), pp1542-1555. -| -| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker -| "SPFP: Speed without compromise - a mixed precision -| model for GPU accelerated molecular dynamics -| simulations.", Comp. Phys. Comm., 2013, 184 -| pp374-380, DOI: 10.1016/j.cpc.2012.09.022 -| -|-------------------------------------------------------- - -|------------------- GPU DEVICE INFO -------------------- -| -| CUDA_VISIBLE_DEVICES: 1 -| CUDA Capable Devices Detected: 1 -| CUDA Device ID in use: 0 -| CUDA Device Name: GeForce GTX 1080 Ti -| CUDA Device Global Mem Size: 11172 MB -| CUDA Device Num Multiprocessors: 28 -| CUDA Device Core Freq: 1.58 GHz -| -|-------------------------------------------------------- - - -| Conditional Compilation Defines Used: -| PUBFFT -| BINTRAJ -| CUDA -| EMIL - -| Largest sphere to fit in unit cell has radius = 17.062 - -| New format PARM file being parsed. -| Version = 1.000 Date = 09/25/17 Time = 14:55:59 - -| Note: 1-4 EEL scale factors are being read from the topology file. - -| Note: 1-4 VDW scale factors are being read from the topology file. -| Duplicated 0 dihedrals - -| Duplicated 0 dihedrals - --------------------------------------------------------------------------------- - 1. RESOURCE USE: --------------------------------------------------------------------------------- - - getting box info from netcdf restart file - NATOM = 5979 NTYPES = 16 NBONH = 5922 MBONA = 59 - NTHETH = 86 MTHETA = 80 NPHIH = 132 MPHIA = 124 - NHPARM = 0 NPARM = 0 NNB = 8319 NRES = 1962 - NBONA = 59 NTHETA = 80 NPHIA = 124 NUMBND = 21 - NUMANG = 31 NPTRA = 21 NATYP = 17 NPHB = 1 - IFBOX = 1 NMXRS = 53 IFCAP = 0 NEXTRA = 0 - NCOPY = 0 - -| Coordinate Index Table dimensions: 9 9 7 -| Direct force subcell size = 4.5418 4.7790 4.8749 - - BOX TYPE: RECTILINEAR - --------------------------------------------------------------------------------- - 2. CONTROL DATA FOR THE RUN --------------------------------------------------------------------------------- - -L0 - -General flags: - imin = 0, nmropt = 0 - -Nature and format of input: - ntx = 5, irest = 1, ntrx = 1 - -Nature and format of output: - ntxo = 2, ntpr = 1000, ntrx = 1, ntwr = 50000 - iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 1000 - ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 - -Potential function: - ntf = 1, ntb = 2, igb = 0, nsnb = 25 - ipol = 0, gbsa = 0, iesp = 0 - dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 - -Frozen or restrained atoms: - ibelly = 0, ntr = 0 - -Molecular dynamics: - nstlim = 500000, nscm = 1000, nrespa = 1 - t = 0.00000, dt = 0.00200, vlimit = -1.00000 - -Langevin dynamics temperature regulation: - ig = 38177 - temp0 = 298.00000, tempi = 0.00000, gamma_ln= 2.00000 - -Pressure regulation: - ntp = 1 - pres0 = 1.01325, comp = 44.60000, taup = 2.00000 - Monte-Carlo Barostat: - mcbarint = 100 - -SHAKE: - ntc = 2, jfastw = 0 - tol = 0.00001 - -Free energy options: - icfe = 1, ifsc = 1, klambda = 1 - clambda = 0.2063, scalpha = 0.5000, scbeta = 12.0000 - sceeorder = 2 - dynlmb = 0.0000 logdvdl = 0 - -| Intermolecular bonds treatment: -| no_intermolecular_bonds = 1 - -| Energy averages sample interval: -| ene_avg_sampling = 1 - -Ewald parameters: - verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 - vdwmeth = 1, eedmeth = 1, netfrc = 1 - Box X = 40.877 Box Y = 43.011 Box Z = 34.124 - Alpha = 90.000 Beta = 90.000 Gamma = 90.000 - NFFT1 = 48 NFFT2 = 48 NFFT3 = 36 - Cutoff= 8.000 Tol =0.100E-04 - Ewald Coefficient = 0.34864 - Interpolation order = 4 - TI Mask 1 :1; matches 46 atoms - TI Mask 2 :2; matches 53 atoms - TI region 1: 5926 atoms - TI region 2: 5933 atoms - SC Mask 2 :2@C28,O29,C30,H50,H51,H52,H53; matches 7 atoms - Noshake mask :1,2; matches 99 atoms. -| MONTE CARLO BAROSTAT IMPORTANT NOTE: -| The Monte-Carlo barostat does not require the virial to adjust the system volume. -| Since it is an expensive calculation, it is skipped for efficiency. A side-effect -| is that the reported pressure is always 0 because it is not calculated. - --------------------------------------------------------------------------------- - 3. ATOMIC COORDINATES AND VELOCITIES --------------------------------------------------------------------------------- - -L0 - begin time read from input coords = 20.000 ps - - - Molecule 1 is partially softcore - Molecule 2 is partially softcore - Number of triangulated 3-point waters found: 1960 - Removing shake constraints from C27 L0 1 -- H44 L0 1 - Removing shake constraints from C27 L0 1 -- H45 L0 1 - Removing shake constraints from C27 L0 1 -- H46 L0 1 - Removing shake constraints from C25 L0 1 -- H43 L0 1 - Removing shake constraints from C21 L0 1 -- H42 L0 1 - Removing shake constraints from C20 L0 1 -- H39 L0 1 - Removing shake constraints from C20 L0 1 -- H40 L0 1 - Removing shake constraints from C20 L0 1 -- H41 L0 1 - Removing shake constraints from C16 L0 1 -- H37 L0 1 - Removing shake constraints from C16 L0 1 -- H38 L0 1 - Removing shake constraints from N13 L0 1 -- H36 L0 1 - Removing shake constraints from N9 L0 1 -- H35 L0 1 - Removing shake constraints from N9 L0 1 -- H34 L0 1 - Removing shake constraints from C7 L0 1 -- H33 L0 1 - Removing shake constraints from C2 L0 1 -- H31 L0 1 - Removing shake constraints from C2 L0 1 -- H32 L0 1 - Removing shake constraints from C1 L0 1 -- H28 L0 1 - Removing shake constraints from C1 L0 1 -- H29 L0 1 - Removing shake constraints from C1 L0 1 -- H30 L0 1 - Removing shake constraints from C30 INT 2 -- H52 INT 2 - Removing shake constraints from C30 INT 2 -- H53 INT 2 - Removing shake constraints from C30 INT 2 -- H51 INT 2 - Removing shake constraints from C26 INT 2 -- H47 INT 2 - Removing shake constraints from C26 INT 2 -- H48 INT 2 - Removing shake constraints from C26 INT 2 -- H49 INT 2 - Removing shake constraints from C24 INT 2 -- H46 INT 2 - Removing shake constraints from N27 INT 2 -- H50 INT 2 - Removing shake constraints from C21 INT 2 -- H45 INT 2 - Removing shake constraints from C20 INT 2 -- H42 INT 2 - Removing shake constraints from C20 INT 2 -- H43 INT 2 - Removing shake constraints from C20 INT 2 -- H44 INT 2 - Removing shake constraints from C16 INT 2 -- H40 INT 2 - Removing shake constraints from C16 INT 2 -- H41 INT 2 - Removing shake constraints from N13 INT 2 -- H39 INT 2 - Removing shake constraints from N9 INT 2 -- H38 INT 2 - Removing shake constraints from N9 INT 2 -- H37 INT 2 - Removing shake constraints from C7 INT 2 -- H36 INT 2 - Removing shake constraints from C2 INT 2 -- H34 INT 2 - Removing shake constraints from C2 INT 2 -- H35 INT 2 - Removing shake constraints from C1 INT 2 -- H31 INT 2 - Removing shake constraints from C1 INT 2 -- H32 INT 2 - Removing shake constraints from C1 INT 2 -- H33 INT 2 - WARNING: SHAKEn bond for atoms 69 96 is partially softcore. - Coordinates for common atoms will be synchronized from V0. - Consider using noshake mask or disabling SHAKE. - - Number of shake restraints removed in TI region 1 : 19 - Number of shake restraints removed in TI region 2 : 23 - - Sum of charges for TI region 1 = 0.00001100 - Forcing neutrality... - - - Sum of charges for TI region 2 = 0.00001100 - Forcing neutrality... - -| Dynamic Memory, Types Used: -| Reals 428528 -| Integers 233929 - -| Nonbonded Pairs Initial Allocation: 998642 - -| GPU memory information (estimate): -| KB of GPU memory in use: 34015 -| KB of CPU memory in use: 7999 - --------------------------------------------------------------------------------- - 4. RESULTS --------------------------------------------------------------------------------- - - --------------------------------------------------- - APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION - using 5000.0 points per unit in tabled values - TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff -| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 -| CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960 - --------------------------------------------------- -|--------------------------------------------------- -| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION -| with 50.0 points per unit in tabled values -| Relative Error Limit not exceeded for r .gt. 2.47 -| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION -| with 50.0 points per unit in tabled values -| Relative Error Limit not exceeded for r .gt. 2.89 -|--------------------------------------------------- - DOF for the SC part 2 of the system: 21 - -| TI region 1 - - - NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 280.70 PRESS = 0.0 - Etot = -16213.8481 EKtot = 3313.0266 EPtot = -19526.8747 - BOND = 31.8787 ANGLE = 16.2043 DIHED = 18.9863 - 1-4 NB = 13.1707 1-4 EEL = -637.0648 VDWAALS = 3066.9053 - EELEC = -22036.9550 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60742.4215 - Density = 0.9772 - DV/DL = 17.1647 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 280.55 PRESS = 0.0 - Etot = -16209.7299 EKtot = 3317.1448 EPtot = -19526.8747 - BOND = 31.8787 ANGLE = 16.2043 DIHED = 18.9863 - 1-4 NB = 13.1707 1-4 EEL = -637.0648 VDWAALS = 3066.9053 - EELEC = -22036.9550 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60742.4215 - Density = 0.9784 - DV/DL = 17.1647 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 215.27 - SC_Etot= 4.4916 SC_EKtot= 4.4916 SC_EPtot = 0.0000 - SC_BOND= 3.2205 SC_ANGLE= 1.3072 SC_DIHED = 3.3514 - SC_14NB= 0.5811 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 297.86 PRESS = 0.0 - Etot = -15537.3631 EKtot = 3515.5942 EPtot = -19052.9573 - BOND = 33.1595 ANGLE = 31.9781 DIHED = 11.6330 - 1-4 NB = 13.1047 1-4 EEL = -637.4414 VDWAALS = 2764.9500 - EELEC = -21270.3411 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60378.5440 - Density = 0.9831 - DV/DL = 45.8454 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 297.95 PRESS = 0.0 - Etot = -15530.0296 EKtot = 3522.9277 EPtot = -19052.9573 - BOND = 33.1595 ANGLE = 31.9781 DIHED = 11.6330 - 1-4 NB = 13.1047 1-4 EEL = -637.4414 VDWAALS = 2764.9500 - EELEC = -21270.3411 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60378.5440 - Density = 0.9843 - DV/DL = 45.8454 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 399.54 - SC_Etot= 8.3366 SC_EKtot= 8.3366 SC_EPtot = 0.0000 - SC_BOND= 2.1166 SC_ANGLE= 1.4707 SC_DIHED = 5.5858 - SC_14NB= 0.3359 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 301.86 PRESS = 0.0 - Etot = -15357.9181 EKtot = 3562.8110 EPtot = -18920.7291 - BOND = 32.0846 ANGLE = 15.5448 DIHED = 18.9496 - 1-4 NB = 12.6379 1-4 EEL = -628.5137 VDWAALS = 2711.9352 - EELEC = -21083.3675 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60693.4634 - Density = 0.9780 - DV/DL = 29.9875 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 301.90 PRESS = 0.0 - Etot = -15351.0870 EKtot = 3569.6421 EPtot = -18920.7291 - BOND = 32.0846 ANGLE = 15.5448 DIHED = 18.9496 - 1-4 NB = 12.6379 1-4 EEL = -628.5137 VDWAALS = 2711.9352 - EELEC = -21083.3675 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60693.4634 - Density = 0.9792 - DV/DL = 29.9875 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 368.96 - SC_Etot= 7.6986 SC_EKtot= 7.6986 SC_EPtot = 0.0000 - SC_BOND= 2.9612 SC_ANGLE= 5.0410 SC_DIHED = 2.6683 - SC_14NB= 0.4105 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 301.78 PRESS = 0.0 - Etot = -15390.9900 EKtot = 3561.8569 EPtot = -18952.8470 - BOND = 27.6152 ANGLE = 19.1813 DIHED = 13.6098 - 1-4 NB = 14.9917 1-4 EEL = -637.1508 VDWAALS = 2773.0251 - EELEC = -21164.1193 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60712.6886 - Density = 0.9777 - DV/DL = 18.8168 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 301.53 PRESS = 0.0 - Etot = -15387.6456 EKtot = 3565.2014 EPtot = -18952.8470 - BOND = 27.6152 ANGLE = 19.1813 DIHED = 13.6098 - 1-4 NB = 14.9917 1-4 EEL = -637.1508 VDWAALS = 2773.0251 - EELEC = -21164.1193 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60712.6886 - Density = 0.9789 - DV/DL = 18.8168 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 175.39 - SC_Etot= 3.6597 SC_EKtot= 3.6597 SC_EPtot = 0.0000 - SC_BOND= 2.9583 SC_ANGLE= 3.3634 SC_DIHED = 3.3721 - SC_14NB= 0.4139 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 304.24 PRESS = 0.0 - Etot = -15347.4386 EKtot = 3590.8667 EPtot = -18938.3053 - BOND = 33.6024 ANGLE = 19.1782 DIHED = 11.9391 - 1-4 NB = 16.2869 1-4 EEL = -640.1531 VDWAALS = 2745.7014 - EELEC = -21124.8601 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60457.4685 - Density = 0.9818 - DV/DL = 17.0649 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 304.10 PRESS = 0.0 - Etot = -15342.7355 EKtot = 3595.5698 EPtot = -18938.3053 - BOND = 33.6024 ANGLE = 19.1782 DIHED = 11.9391 - 1-4 NB = 16.2869 1-4 EEL = -640.1531 VDWAALS = 2745.7014 - EELEC = -21124.8601 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60457.4685 - Density = 0.9831 - DV/DL = 17.0649 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 254.78 - SC_Etot= 5.3160 SC_EKtot= 5.3160 SC_EPtot = 0.0000 - SC_BOND= 2.2596 SC_ANGLE= 2.2374 SC_DIHED = 3.5540 - SC_14NB= 0.4451 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 302.54 PRESS = 0.0 - Etot = -15499.6958 EKtot = 3570.8901 EPtot = -19070.5859 - BOND = 28.1074 ANGLE = 26.7732 DIHED = 14.2466 - 1-4 NB = 17.6058 1-4 EEL = -644.8678 VDWAALS = 2818.9309 - EELEC = -21331.3820 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59456.6454 - Density = 0.9984 - DV/DL = 41.8228 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 302.15 PRESS = 0.0 - Etot = -15498.0585 EKtot = 3572.5273 EPtot = -19070.5859 - BOND = 28.1074 ANGLE = 26.7732 DIHED = 14.2466 - 1-4 NB = 17.6058 1-4 EEL = -644.8678 VDWAALS = 2818.9309 - EELEC = -21331.3820 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59456.6454 - Density = 0.9996 - DV/DL = 41.8228 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 342.74 - SC_Etot= 7.1514 SC_EKtot= 7.1514 SC_EPtot = 0.0000 - SC_BOND= 1.9152 SC_ANGLE= 1.9474 SC_DIHED = 4.0349 - SC_14NB= 0.3036 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 294.21 PRESS = 0.0 - Etot = -15561.6403 EKtot = 3472.5391 EPtot = -19034.1793 - BOND = 34.6215 ANGLE = 25.0840 DIHED = 12.9855 - 1-4 NB = 13.5540 1-4 EEL = -645.1211 VDWAALS = 2793.6063 - EELEC = -21268.9094 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59374.1461 - Density = 0.9998 - DV/DL = 37.2240 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 294.35 PRESS = 0.0 - Etot = -15553.8124 EKtot = 3480.3669 EPtot = -19034.1793 - BOND = 34.6215 ANGLE = 25.0840 DIHED = 12.9855 - 1-4 NB = 13.5540 1-4 EEL = -645.1211 VDWAALS = 2793.6063 - EELEC = -21268.9094 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59374.1461 - Density = 1.0010 - DV/DL = 37.2240 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 387.33 - SC_Etot= 8.0819 SC_EKtot= 8.0819 SC_EPtot = 0.0000 - SC_BOND= 0.9198 SC_ANGLE= 3.7991 SC_DIHED = 4.6621 - SC_14NB= 0.2565 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 297.47 PRESS = 0.0 - Etot = -15468.8762 EKtot = 3510.9741 EPtot = -18979.8503 - BOND = 27.7888 ANGLE = 16.9756 DIHED = 14.4931 - 1-4 NB = 14.7865 1-4 EEL = -644.3392 VDWAALS = 2782.8605 - EELEC = -21192.4157 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59788.4407 - Density = 0.9928 - DV/DL = 34.9644 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 297.38 PRESS = 0.0 - Etot = -15463.7453 EKtot = 3516.1050 EPtot = -18979.8503 - BOND = 27.7888 ANGLE = 16.9756 DIHED = 14.4931 - 1-4 NB = 14.7865 1-4 EEL = -644.3392 VDWAALS = 2782.8605 - EELEC = -21192.4157 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59788.4407 - Density = 0.9941 - DV/DL = 34.9644 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 262.17 - SC_Etot= 5.4703 SC_EKtot= 5.4703 SC_EPtot = 0.0000 - SC_BOND= 12.5325 SC_ANGLE= 3.6523 SC_DIHED = 3.0124 - SC_14NB= 0.0254 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 303.04 PRESS = 0.0 - Etot = -15379.1356 EKtot = 3576.8062 EPtot = -18955.9417 - BOND = 26.3574 ANGLE = 20.2510 DIHED = 17.5864 - 1-4 NB = 16.7019 1-4 EEL = -637.4200 VDWAALS = 2746.1781 - EELEC = -21145.5966 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60024.0407 - Density = 0.9889 - DV/DL = 17.3759 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 303.12 PRESS = 0.0 - Etot = -15371.8968 EKtot = 3584.0449 EPtot = -18955.9417 - BOND = 26.3574 ANGLE = 20.2510 DIHED = 17.5864 - 1-4 NB = 16.7019 1-4 EEL = -637.4200 VDWAALS = 2746.1781 - EELEC = -21145.5966 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60024.0407 - Density = 0.9902 - DV/DL = 17.3759 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 354.47 - SC_Etot= 7.3963 SC_EKtot= 7.3963 SC_EPtot = 0.0000 - SC_BOND= 4.3224 SC_ANGLE= 2.4628 SC_DIHED = 4.6393 - SC_14NB= 0.5290 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 291.25 PRESS = 0.0 - Etot = -15699.8411 EKtot = 3437.6394 EPtot = -19137.4805 - BOND = 24.3705 ANGLE = 20.4916 DIHED = 15.5694 - 1-4 NB = 17.2868 1-4 EEL = -638.5685 VDWAALS = 2868.6028 - EELEC = -21445.2331 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59839.5693 - Density = 0.9920 - DV/DL = 31.4881 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 291.18 PRESS = 0.0 - Etot = -15694.6512 EKtot = 3442.8293 EPtot = -19137.4805 - BOND = 24.3705 ANGLE = 20.4916 DIHED = 15.5694 - 1-4 NB = 17.2868 1-4 EEL = -638.5685 VDWAALS = 2868.6028 - EELEC = -21445.2331 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59839.5693 - Density = 0.9932 - DV/DL = 31.4881 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 347.88 - SC_Etot= 7.2587 SC_EKtot= 7.2587 SC_EPtot = 0.0000 - SC_BOND= 2.3592 SC_ANGLE= 4.9763 SC_DIHED = 3.1999 - SC_14NB= 0.3299 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 297.87 PRESS = 0.0 - Etot = -15494.1302 EKtot = 3515.6829 EPtot = -19009.8131 - BOND = 23.2872 ANGLE = 20.4137 DIHED = 17.0988 - 1-4 NB = 14.7738 1-4 EEL = -637.2954 VDWAALS = 2805.8044 - EELEC = -21253.8957 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59722.1703 - Density = 0.9939 - DV/DL = 17.4375 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 297.96 PRESS = 0.0 - Etot = -15486.7752 EKtot = 3523.0378 EPtot = -19009.8131 - BOND = 23.2872 ANGLE = 20.4137 DIHED = 17.0988 - 1-4 NB = 14.7738 1-4 EEL = -637.2954 VDWAALS = 2805.8044 - EELEC = -21253.8957 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59722.1703 - Density = 0.9952 - DV/DL = 17.4375 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 374.42 - SC_Etot= 7.8125 SC_EKtot= 7.8125 SC_EPtot = 0.0000 - SC_BOND= 2.9781 SC_ANGLE= 1.4615 SC_DIHED = 5.2329 - SC_14NB= 0.2679 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 301.05 PRESS = 0.0 - Etot = -15389.0786 EKtot = 3553.2615 EPtot = -18942.3401 - BOND = 27.1281 ANGLE = 25.2904 DIHED = 13.9424 - 1-4 NB = 16.8808 1-4 EEL = -639.0955 VDWAALS = 2660.1129 - EELEC = -21046.5991 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60160.6026 - Density = 0.9867 - DV/DL = 18.1005 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 300.98 PRESS = 0.0 - Etot = -15383.6531 EKtot = 3558.6870 EPtot = -18942.3401 - BOND = 27.1281 ANGLE = 25.2904 DIHED = 13.9424 - 1-4 NB = 16.8808 1-4 EEL = -639.0955 VDWAALS = 2660.1129 - EELEC = -21046.5991 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60160.6026 - Density = 0.9879 - DV/DL = 18.1005 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 313.43 - SC_Etot= 6.5399 SC_EKtot= 6.5399 SC_EPtot = 0.0000 - SC_BOND= 2.0888 SC_ANGLE= 1.5915 SC_DIHED = 5.1073 - SC_14NB= 0.5366 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 294.69 PRESS = 0.0 - Etot = -15444.4622 EKtot = 3478.1707 EPtot = -18922.6329 - BOND = 22.1649 ANGLE = 25.9185 DIHED = 17.5481 - 1-4 NB = 14.9908 1-4 EEL = -645.1590 VDWAALS = 2734.0515 - EELEC = -21092.1477 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60383.3295 - Density = 0.9830 - DV/DL = 42.8225 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 294.64 PRESS = 0.0 - Etot = -15438.8983 EKtot = 3483.7346 EPtot = -18922.6329 - BOND = 22.1649 ANGLE = 25.9185 DIHED = 17.5481 - 1-4 NB = 14.9908 1-4 EEL = -645.1590 VDWAALS = 2734.0515 - EELEC = -21092.1477 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60383.3295 - Density = 0.9843 - DV/DL = 42.8225 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 281.80 - SC_Etot= 5.8800 SC_EKtot= 5.8800 SC_EPtot = 0.0000 - SC_BOND= 7.7557 SC_ANGLE= 3.7537 SC_DIHED = 4.1862 - SC_14NB= -0.0095 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 300.62 PRESS = 0.0 - Etot = -15515.9735 EKtot = 3548.1472 EPtot = -19064.1207 - BOND = 33.9013 ANGLE = 16.4239 DIHED = 15.7498 - 1-4 NB = 15.0949 1-4 EEL = -642.1884 VDWAALS = 2838.2698 - EELEC = -21341.3720 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60241.8073 - Density = 0.9854 - DV/DL = 48.7021 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 300.59 PRESS = 0.0 - Etot = -15510.0555 EKtot = 3554.0652 EPtot = -19064.1207 - BOND = 33.9013 ANGLE = 16.4239 DIHED = 15.7498 - 1-4 NB = 15.0949 1-4 EEL = -642.1884 VDWAALS = 2838.2698 - EELEC = -21341.3720 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60241.8073 - Density = 0.9866 - DV/DL = 48.7021 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 286.94 - SC_Etot= 5.9872 SC_EKtot= 5.9872 SC_EPtot = 0.0000 - SC_BOND= 2.2818 SC_ANGLE= 2.9578 SC_DIHED = 6.2216 - SC_14NB= 0.2831 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 296.46 PRESS = 0.0 - Etot = -15302.9728 EKtot = 3499.0591 EPtot = -18802.0318 - BOND = 36.3924 ANGLE = 27.5106 DIHED = 17.3256 - 1-4 NB = 15.4623 1-4 EEL = -644.9263 VDWAALS = 2693.7671 - EELEC = -20947.5636 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60639.2953 - Density = 0.9789 - DV/DL = 22.8643 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 296.36 PRESS = 0.0 - Etot = -15297.8954 EKtot = 3504.1365 EPtot = -18802.0318 - BOND = 36.3924 ANGLE = 27.5106 DIHED = 17.3256 - 1-4 NB = 15.4623 1-4 EEL = -644.9263 VDWAALS = 2693.7671 - EELEC = -20947.5636 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60639.2953 - Density = 0.9801 - DV/DL = 22.8643 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 273.37 - SC_Etot= 5.7040 SC_EKtot= 5.7040 SC_EPtot = 0.0000 - SC_BOND= 3.2781 SC_ANGLE= 3.1998 SC_DIHED = 5.9690 - SC_14NB= 0.2265 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 300.13 PRESS = 0.0 - Etot = -15513.7960 EKtot = 3542.4197 EPtot = -19056.2157 - BOND = 29.7002 ANGLE = 17.3521 DIHED = 22.5520 - 1-4 NB = 15.5977 1-4 EEL = -647.5318 VDWAALS = 2742.3442 - EELEC = -21236.2300 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60061.9974 - Density = 0.9883 - DV/DL = 24.4735 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 300.09 PRESS = 0.0 - Etot = -15508.0385 EKtot = 3548.1772 EPtot = -19056.2157 - BOND = 29.7002 ANGLE = 17.3521 DIHED = 22.5520 - 1-4 NB = 15.5977 1-4 EEL = -647.5318 VDWAALS = 2742.3442 - EELEC = -21236.2300 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60061.9974 - Density = 0.9895 - DV/DL = 24.4735 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 305.21 - SC_Etot= 6.3685 SC_EKtot= 6.3685 SC_EPtot = 0.0000 - SC_BOND= 0.4808 SC_ANGLE= 4.9827 SC_DIHED = 5.6087 - SC_14NB= 0.0706 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 291.73 PRESS = 0.0 - Etot = -15659.8912 EKtot = 3443.2344 EPtot = -19103.1255 - BOND = 25.5083 ANGLE = 14.1077 DIHED = 11.6199 - 1-4 NB = 12.9405 1-4 EEL = -635.7376 VDWAALS = 2771.2644 - EELEC = -21302.8288 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60013.3470 - Density = 0.9891 - DV/DL = 38.1493 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 291.67 PRESS = 0.0 - Etot = -15654.4373 EKtot = 3448.6882 EPtot = -19103.1255 - BOND = 25.5083 ANGLE = 14.1077 DIHED = 11.6199 - 1-4 NB = 12.9405 1-4 EEL = -635.7376 VDWAALS = 2771.2644 - EELEC = -21302.8288 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60013.3470 - Density = 0.9903 - DV/DL = 38.1493 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 301.89 - SC_Etot= 6.2990 SC_EKtot= 6.2990 SC_EPtot = 0.0000 - SC_BOND= 2.5798 SC_ANGLE= 4.3273 SC_DIHED = 2.9479 - SC_14NB= 0.4623 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 306.87 PRESS = 0.0 - Etot = -15400.4828 EKtot = 3621.9199 EPtot = -19022.4027 - BOND = 30.3614 ANGLE = 13.6472 DIHED = 20.8777 - 1-4 NB = 13.5854 1-4 EEL = -634.9732 VDWAALS = 2799.5628 - EELEC = -21265.4639 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59338.9351 - Density = 1.0003 - DV/DL = 35.9739 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 306.47 PRESS = 0.0 - Etot = -15398.7250 EKtot = 3623.6777 EPtot = -19022.4027 - BOND = 30.3614 ANGLE = 13.6472 DIHED = 20.8777 - 1-4 NB = 13.5854 1-4 EEL = -634.9732 VDWAALS = 2799.5628 - EELEC = -21265.4639 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59338.9351 - Density = 1.0016 - DV/DL = 35.9739 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 119.17 - SC_Etot= 2.4866 SC_EKtot= 2.4866 SC_EPtot = 0.0000 - SC_BOND= 2.4230 SC_ANGLE= 1.6093 SC_DIHED = 3.5291 - SC_14NB= 0.5869 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 298.10 PRESS = 0.0 - Etot = -15529.8757 EKtot = 3518.4692 EPtot = -19048.3449 - BOND = 35.9989 ANGLE = 22.3273 DIHED = 13.8672 - 1-4 NB = 14.2934 1-4 EEL = -644.0382 VDWAALS = 2909.8625 - EELEC = -21400.6561 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59124.0118 - Density = 1.0040 - DV/DL = 24.9712 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 298.42 PRESS = 0.0 - Etot = -15519.9348 EKtot = 3528.4102 EPtot = -19048.3449 - BOND = 35.9989 ANGLE = 22.3273 DIHED = 13.8672 - 1-4 NB = 14.2934 1-4 EEL = -644.0382 VDWAALS = 2909.8625 - EELEC = -21400.6561 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59124.0118 - Density = 1.0052 - DV/DL = 24.9712 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 488.76 - SC_Etot= 10.1982 SC_EKtot= 10.1982 SC_EPtot = 0.0000 - SC_BOND= 3.5478 SC_ANGLE= 2.7825 SC_DIHED = 3.1039 - SC_14NB= 0.3613 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 302.86 PRESS = 0.0 - Etot = -15444.0100 EKtot = 3574.6558 EPtot = -19018.6658 - BOND = 33.6284 ANGLE = 18.1207 DIHED = 16.4613 - 1-4 NB = 13.5695 1-4 EEL = -632.8756 VDWAALS = 2786.0842 - EELEC = -21253.6543 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59596.2809 - Density = 0.9960 - DV/DL = 52.4154 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 302.86 PRESS = 0.0 - Etot = -15437.6687 EKtot = 3580.9971 EPtot = -19018.6658 - BOND = 33.6284 ANGLE = 18.1207 DIHED = 16.4613 - 1-4 NB = 13.5695 1-4 EEL = -632.8756 VDWAALS = 2786.0842 - EELEC = -21253.6543 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59596.2809 - Density = 0.9973 - DV/DL = 52.4154 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 314.58 - SC_Etot= 6.5640 SC_EKtot= 6.5640 SC_EPtot = 0.0000 - SC_BOND= 4.7425 SC_ANGLE= 4.6237 SC_DIHED = 2.7949 - SC_14NB= 0.1967 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 296.85 PRESS = 0.0 - Etot = -15563.7280 EKtot = 3503.7488 EPtot = -19067.4768 - BOND = 30.1872 ANGLE = 25.3027 DIHED = 19.5141 - 1-4 NB = 15.4358 1-4 EEL = -640.7156 VDWAALS = 2879.4379 - EELEC = -21396.6388 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59626.8982 - Density = 0.9955 - DV/DL = 17.7508 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 296.68 PRESS = 0.0 - Etot = -15559.5508 EKtot = 3507.9260 EPtot = -19067.4768 - BOND = 30.1872 ANGLE = 25.3027 DIHED = 19.5141 - 1-4 NB = 15.4358 1-4 EEL = -640.7156 VDWAALS = 2879.4379 - EELEC = -21396.6388 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59626.8982 - Density = 0.9967 - DV/DL = 17.7508 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 203.57 - SC_Etot= 4.2475 SC_EKtot= 4.2475 SC_EPtot = 0.0000 - SC_BOND= 1.2864 SC_ANGLE= 4.0764 SC_DIHED = 3.2736 - SC_14NB= 0.1026 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 301.69 PRESS = 0.0 - Etot = -15356.7104 EKtot = 3560.8369 EPtot = -18917.5474 - BOND = 28.4633 ANGLE = 23.2166 DIHED = 18.2946 - 1-4 NB = 16.6013 1-4 EEL = -637.5607 VDWAALS = 2682.0428 - EELEC = -21048.6053 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60243.8464 - Density = 0.9853 - DV/DL = 33.0144 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 301.59 PRESS = 0.0 - Etot = -15351.5659 EKtot = 3565.9814 EPtot = -18917.5474 - BOND = 28.4633 ANGLE = 23.2166 DIHED = 18.2946 - 1-4 NB = 16.6013 1-4 EEL = -637.5607 VDWAALS = 2682.0428 - EELEC = -21048.6053 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60243.8464 - Density = 0.9865 - DV/DL = 33.0144 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 268.46 - SC_Etot= 5.6015 SC_EKtot= 5.6015 SC_EPtot = 0.0000 - SC_BOND= 2.1043 SC_ANGLE= 2.5282 SC_DIHED = 4.9208 - SC_14NB= 0.5736 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 302.54 PRESS = 0.0 - Etot = -15456.1700 EKtot = 3570.9092 EPtot = -19027.0792 - BOND = 29.7348 ANGLE = 18.2038 DIHED = 15.3013 - 1-4 NB = 15.2866 1-4 EEL = -643.7856 VDWAALS = 2802.8431 - EELEC = -21264.6633 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.2336 - Density = 0.9861 - DV/DL = 48.1428 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 302.47 PRESS = 0.0 - Etot = -15450.6993 EKtot = 3576.3799 EPtot = -19027.0792 - BOND = 29.7348 ANGLE = 18.2038 DIHED = 15.3013 - 1-4 NB = 15.2866 1-4 EEL = -643.7856 VDWAALS = 2802.8431 - EELEC = -21264.6633 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.2336 - Density = 0.9873 - DV/DL = 48.1428 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 288.60 - SC_Etot= 6.0218 SC_EKtot= 6.0218 SC_EPtot = 0.0000 - SC_BOND= 4.9716 SC_ANGLE= 2.7327 SC_DIHED = 2.9124 - SC_14NB= 0.0474 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 300.81 PRESS = 0.0 - Etot = -15515.6599 EKtot = 3550.4092 EPtot = -19066.0691 - BOND = 26.2264 ANGLE = 19.1832 DIHED = 17.9186 - 1-4 NB = 13.8282 1-4 EEL = -636.6594 VDWAALS = 2827.5056 - EELEC = -21334.0718 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59943.8888 - Density = 0.9903 - DV/DL = 44.9269 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 300.83 PRESS = 0.0 - Etot = -15509.0842 EKtot = 3556.9849 EPtot = -19066.0691 - BOND = 26.2264 ANGLE = 19.1832 DIHED = 17.9186 - 1-4 NB = 13.8282 1-4 EEL = -636.6594 VDWAALS = 2827.5056 - EELEC = -21334.0718 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59943.8888 - Density = 0.9915 - DV/DL = 44.9269 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 326.25 - SC_Etot= 6.8073 SC_EKtot= 6.8073 SC_EPtot = 0.0000 - SC_BOND= 0.4371 SC_ANGLE= 2.1141 SC_DIHED = 3.4137 - SC_14NB= 0.2096 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 301.87 PRESS = 0.0 - Etot = -15526.9048 EKtot = 3562.8906 EPtot = -19089.7955 - BOND = 29.4747 ANGLE = 15.8747 DIHED = 21.7914 - 1-4 NB = 16.3230 1-4 EEL = -641.1820 VDWAALS = 2744.8068 - EELEC = -21276.8841 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59309.3229 - Density = 1.0008 - DV/DL = 25.3386 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 301.64 PRESS = 0.0 - Etot = -15523.2147 EKtot = 3566.5808 EPtot = -19089.7955 - BOND = 29.4747 ANGLE = 15.8747 DIHED = 21.7914 - 1-4 NB = 16.3230 1-4 EEL = -641.1820 VDWAALS = 2744.8068 - EELEC = -21276.8841 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59309.3229 - Density = 1.0021 - DV/DL = 25.3386 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 218.47 - SC_Etot= 4.5586 SC_EKtot= 4.5586 SC_EPtot = 0.0000 - SC_BOND= 2.7068 SC_ANGLE= 2.4279 SC_DIHED = 3.2081 - SC_14NB= 0.4912 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 292.80 PRESS = 0.0 - Etot = -15581.2289 EKtot = 3455.8687 EPtot = -19037.0975 - BOND = 28.7960 ANGLE = 19.4478 DIHED = 17.1173 - 1-4 NB = 14.4583 1-4 EEL = -644.9213 VDWAALS = 2779.9515 - EELEC = -21251.9471 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59642.8064 - Density = 0.9953 - DV/DL = 20.6729 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 292.58 PRESS = 0.0 - Etot = -15577.6422 EKtot = 3459.4553 EPtot = -19037.0975 - BOND = 28.7960 ANGLE = 19.4478 DIHED = 17.1173 - 1-4 NB = 14.4583 1-4 EEL = -644.9213 VDWAALS = 2779.9515 - EELEC = -21251.9471 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59642.8064 - Density = 0.9965 - DV/DL = 20.6729 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 216.08 - SC_Etot= 4.5087 SC_EKtot= 4.5087 SC_EPtot = 0.0000 - SC_BOND= 2.1852 SC_ANGLE= 5.1279 SC_DIHED = 3.0348 - SC_14NB= 0.8051 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 300.81 PRESS = 0.0 - Etot = -15529.1026 EKtot = 3550.4062 EPtot = -19079.5088 - BOND = 25.3849 ANGLE = 21.4969 DIHED = 17.7609 - 1-4 NB = 13.4689 1-4 EEL = -638.6667 VDWAALS = 2879.6938 - EELEC = -21398.6476 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59802.0005 - Density = 0.9926 - DV/DL = 28.4835 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 300.72 PRESS = 0.0 - Etot = -15523.8716 EKtot = 3555.6372 EPtot = -19079.5088 - BOND = 25.3849 ANGLE = 21.4969 DIHED = 17.7609 - 1-4 NB = 13.4689 1-4 EEL = -638.6667 VDWAALS = 2879.6938 - EELEC = -21398.6476 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59802.0005 - Density = 0.9938 - DV/DL = 28.4835 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 282.42 - SC_Etot= 5.8929 SC_EKtot= 5.8929 SC_EPtot = 0.0000 - SC_BOND= 2.4984 SC_ANGLE= 3.8091 SC_DIHED = 3.1725 - SC_14NB= 1.4340 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 306.88 PRESS = 0.0 - Etot = -15394.9162 EKtot = 3622.0342 EPtot = -19016.9503 - BOND = 27.4001 ANGLE = 21.8219 DIHED = 13.4935 - 1-4 NB = 13.7366 1-4 EEL = -642.8683 VDWAALS = 2684.5317 - EELEC = -21135.0659 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59428.4667 - Density = 0.9988 - DV/DL = 32.1047 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 306.67 PRESS = 0.0 - Etot = -15390.9538 EKtot = 3625.9966 EPtot = -19016.9503 - BOND = 27.4001 ANGLE = 21.8219 DIHED = 13.4935 - 1-4 NB = 13.7366 1-4 EEL = -642.8683 VDWAALS = 2684.5317 - EELEC = -21135.0659 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59428.4667 - Density = 1.0001 - DV/DL = 32.1047 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 283.42 - SC_Etot= 5.9138 SC_EKtot= 5.9138 SC_EPtot = 0.0000 - SC_BOND= 1.4625 SC_ANGLE= 2.9325 SC_DIHED = 4.1006 - SC_14NB= 0.5201 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 305.79 PRESS = 0.0 - Etot = -15390.6376 EKtot = 3609.1968 EPtot = -18999.8344 - BOND = 28.1579 ANGLE = 15.3259 DIHED = 27.8961 - 1-4 NB = 13.1244 1-4 EEL = -636.3254 VDWAALS = 2851.7313 - EELEC = -21299.7446 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59975.1500 - Density = 0.9897 - DV/DL = 13.7262 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 305.55 PRESS = 0.0 - Etot = -15387.0214 EKtot = 3612.8130 EPtot = -18999.8344 - BOND = 28.1579 ANGLE = 15.3259 DIHED = 27.8961 - 1-4 NB = 13.1244 1-4 EEL = -636.3254 VDWAALS = 2851.7313 - EELEC = -21299.7446 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59975.1500 - Density = 0.9910 - DV/DL = 13.7262 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 194.40 - SC_Etot= 4.0562 SC_EKtot= 4.0562 SC_EPtot = 0.0000 - SC_BOND= 5.3570 SC_ANGLE= 2.1273 SC_DIHED = 4.0296 - SC_14NB= 0.2267 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 293.50 PRESS = 0.0 - Etot = -15530.3660 EKtot = 3464.2078 EPtot = -18994.5737 - BOND = 31.5024 ANGLE = 20.2626 DIHED = 14.0653 - 1-4 NB = 14.8713 1-4 EEL = -642.1484 VDWAALS = 2796.2025 - EELEC = -21229.3293 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59984.7496 - Density = 0.9896 - DV/DL = 25.8265 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 293.71 PRESS = 0.0 - Etot = -15521.8083 EKtot = 3472.7654 EPtot = -18994.5737 - BOND = 31.5024 ANGLE = 20.2626 DIHED = 14.0653 - 1-4 NB = 14.8713 1-4 EEL = -642.1484 VDWAALS = 2796.2025 - EELEC = -21229.3293 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59984.7496 - Density = 0.9908 - DV/DL = 25.8265 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 464.11 - SC_Etot= 9.6840 SC_EKtot= 9.6840 SC_EPtot = 0.0000 - SC_BOND= 1.7402 SC_ANGLE= 1.4239 SC_DIHED = 3.1702 - SC_14NB= 0.5102 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 296.72 PRESS = 0.0 - Etot = -15464.3940 EKtot = 3502.1155 EPtot = -18966.5094 - BOND = 25.5338 ANGLE = 19.9360 DIHED = 19.9510 - 1-4 NB = 16.7709 1-4 EEL = -639.4176 VDWAALS = 2769.2794 - EELEC = -21178.5629 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60057.0312 - Density = 0.9884 - DV/DL = 48.5556 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 296.51 PRESS = 0.0 - Etot = -15460.6496 EKtot = 3505.8599 EPtot = -18966.5094 - BOND = 25.5338 ANGLE = 19.9360 DIHED = 19.9510 - 1-4 NB = 16.7709 1-4 EEL = -639.4176 VDWAALS = 2769.2794 - EELEC = -21178.5629 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60057.0312 - Density = 0.9896 - DV/DL = 48.5556 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 191.39 - SC_Etot= 3.9935 SC_EKtot= 3.9935 SC_EPtot = 0.0000 - SC_BOND= 4.3264 SC_ANGLE= 4.8598 SC_DIHED = 4.0463 - SC_14NB= 0.3382 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 298.87 PRESS = 0.0 - Etot = -15558.8078 EKtot = 3527.5425 EPtot = -19086.3503 - BOND = 32.9522 ANGLE = 17.0895 DIHED = 13.9607 - 1-4 NB = 15.1817 1-4 EEL = -641.1310 VDWAALS = 2756.5276 - EELEC = -21280.9311 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.5605 - Density = 0.9861 - DV/DL = 21.7461 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 299.04 PRESS = 0.0 - Etot = -15550.5456 EKtot = 3535.8047 EPtot = -19086.3503 - BOND = 32.9522 ANGLE = 17.0895 DIHED = 13.9607 - 1-4 NB = 15.1817 1-4 EEL = -641.1310 VDWAALS = 2756.5276 - EELEC = -21280.9311 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.5605 - Density = 0.9873 - DV/DL = 21.7461 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 400.11 - SC_Etot= 8.3486 SC_EKtot= 8.3486 SC_EPtot = 0.0000 - SC_BOND= 2.4474 SC_ANGLE= 2.4477 SC_DIHED = 3.9943 - SC_14NB= 0.3489 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 303.97 PRESS = 0.0 - Etot = -15324.9603 EKtot = 3587.7432 EPtot = -18912.7035 - BOND = 30.6625 ANGLE = 21.4284 DIHED = 13.4931 - 1-4 NB = 12.0803 1-4 EEL = -639.1369 VDWAALS = 2741.0397 - EELEC = -21092.2705 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59728.8994 - Density = 0.9938 - DV/DL = 36.0752 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 303.63 PRESS = 0.0 - Etot = -15322.7025 EKtot = 3590.0010 EPtot = -18912.7035 - BOND = 30.6625 ANGLE = 21.4284 DIHED = 13.4931 - 1-4 NB = 12.0803 1-4 EEL = -639.1369 VDWAALS = 2741.0397 - EELEC = -21092.2705 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59728.8994 - Density = 0.9950 - DV/DL = 36.0752 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 143.64 - SC_Etot= 2.9971 SC_EKtot= 2.9971 SC_EPtot = 0.0000 - SC_BOND= 1.8834 SC_ANGLE= 3.5682 SC_DIHED = 3.3958 - SC_14NB= 0.0707 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 296.82 PRESS = 0.0 - Etot = -15514.0656 EKtot = 3503.3032 EPtot = -19017.3689 - BOND = 27.7549 ANGLE = 22.2760 DIHED = 14.3633 - 1-4 NB = 13.7680 1-4 EEL = -637.3562 VDWAALS = 2749.5805 - EELEC = -21207.7554 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60091.7735 - Density = 0.9878 - DV/DL = 19.6264 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 297.11 PRESS = 0.0 - Etot = -15504.4216 EKtot = 3512.9473 EPtot = -19017.3689 - BOND = 27.7549 ANGLE = 22.2760 DIHED = 14.3633 - 1-4 NB = 13.7680 1-4 EEL = -637.3562 VDWAALS = 2749.5805 - EELEC = -21207.7554 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60091.7735 - Density = 0.9890 - DV/DL = 19.6264 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 502.61 - SC_Etot= 10.4873 SC_EKtot= 10.4873 SC_EPtot = 0.0000 - SC_BOND= 3.0860 SC_ANGLE= 3.5979 SC_DIHED = 5.3276 - SC_14NB= 0.5944 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 294.19 PRESS = 0.0 - Etot = -15520.0456 EKtot = 3472.3311 EPtot = -18992.3766 - BOND = 23.3874 ANGLE = 20.2009 DIHED = 13.9897 - 1-4 NB = 16.0251 1-4 EEL = -638.4548 VDWAALS = 2790.4239 - EELEC = -21217.9488 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59490.1095 - Density = 0.9978 - DV/DL = 43.4106 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 294.40 PRESS = 0.0 - Etot = -15511.4428 EKtot = 3480.9338 EPtot = -18992.3766 - BOND = 23.3874 ANGLE = 20.2009 DIHED = 13.9897 - 1-4 NB = 16.0251 1-4 EEL = -638.4548 VDWAALS = 2790.4239 - EELEC = -21217.9488 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59490.1095 - Density = 0.9990 - DV/DL = 43.4106 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 446.63 - SC_Etot= 9.3191 SC_EKtot= 9.3191 SC_EPtot = 0.0000 - SC_BOND= 1.5683 SC_ANGLE= 1.8802 SC_DIHED = 3.9210 - SC_14NB= 0.3713 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 290.75 PRESS = 0.0 - Etot = -15686.8302 EKtot = 3431.6997 EPtot = -19118.5299 - BOND = 29.4739 ANGLE = 20.0659 DIHED = 18.3988 - 1-4 NB = 16.6145 1-4 EEL = -638.8537 VDWAALS = 2801.4678 - EELEC = -21365.6970 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59634.4260 - Density = 0.9954 - DV/DL = 33.9647 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 290.79 PRESS = 0.0 - Etot = -15680.2606 EKtot = 3438.2693 EPtot = -19118.5299 - BOND = 29.4739 ANGLE = 20.0659 DIHED = 18.3988 - 1-4 NB = 16.6145 1-4 EEL = -638.8537 VDWAALS = 2801.4678 - EELEC = -21365.6970 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59634.4260 - Density = 0.9966 - DV/DL = 33.9647 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 331.25 - SC_Etot= 6.9117 SC_EKtot= 6.9117 SC_EPtot = 0.0000 - SC_BOND= 1.1765 SC_ANGLE= 1.8563 SC_DIHED = 3.3226 - SC_14NB= 0.1453 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 300.10 PRESS = 0.0 - Etot = -15565.6731 EKtot = 3542.0559 EPtot = -19107.7290 - BOND = 24.1661 ANGLE = 19.1950 DIHED = 18.4933 - 1-4 NB = 16.2132 1-4 EEL = -639.8208 VDWAALS = 2862.7982 - EELEC = -21408.7740 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.3215 - Density = 0.9898 - DV/DL = 26.7801 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 300.06 PRESS = 0.0 - Etot = -15559.8943 EKtot = 3547.8347 EPtot = -19107.7290 - BOND = 24.1661 ANGLE = 19.1950 DIHED = 18.4933 - 1-4 NB = 16.2132 1-4 EEL = -639.8208 VDWAALS = 2862.7982 - EELEC = -21408.7740 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.3215 - Density = 0.9910 - DV/DL = 26.7801 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 283.06 - SC_Etot= 5.9062 SC_EKtot= 5.9062 SC_EPtot = 0.0000 - SC_BOND= 2.8521 SC_ANGLE= 2.5501 SC_DIHED = 3.6018 - SC_14NB= 0.6239 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 308.18 PRESS = 0.0 - Etot = -15338.7944 EKtot = 3637.3711 EPtot = -18976.1655 - BOND = 26.4622 ANGLE = 23.5149 DIHED = 17.4905 - 1-4 NB = 13.4102 1-4 EEL = -644.6525 VDWAALS = 2754.9777 - EELEC = -21167.3685 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59461.3106 - Density = 0.9983 - DV/DL = 34.9123 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 308.66 PRESS = 0.0 - Etot = -15326.6096 EKtot = 3649.5559 EPtot = -18976.1655 - BOND = 26.4622 ANGLE = 23.5149 DIHED = 17.4905 - 1-4 NB = 13.4102 1-4 EEL = -644.6525 VDWAALS = 2754.9777 - EELEC = -21167.3685 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59461.3106 - Density = 0.9995 - DV/DL = 34.9123 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 613.70 - SC_Etot= 12.8051 SC_EKtot= 12.8051 SC_EPtot = 0.0000 - SC_BOND= 3.4135 SC_ANGLE= 4.5501 SC_DIHED = 3.3870 - SC_14NB= -0.1889 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 301.49 PRESS = 0.0 - Etot = -15528.5807 EKtot = 3558.4314 EPtot = -19087.0121 - BOND = 29.8612 ANGLE = 18.3145 DIHED = 20.7879 - 1-4 NB = 13.8004 1-4 EEL = -643.7285 VDWAALS = 2807.6970 - EELEC = -21333.7446 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59773.5378 - Density = 0.9931 - DV/DL = 28.1178 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 301.57 PRESS = 0.0 - Etot = -15521.2589 EKtot = 3565.7532 EPtot = -19087.0121 - BOND = 29.8612 ANGLE = 18.3145 DIHED = 20.7879 - 1-4 NB = 13.8004 1-4 EEL = -643.7285 VDWAALS = 2807.6970 - EELEC = -21333.7446 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59773.5378 - Density = 0.9943 - DV/DL = 28.1178 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 378.88 - SC_Etot= 7.9054 SC_EKtot= 7.9054 SC_EPtot = 0.0000 - SC_BOND= 3.8853 SC_ANGLE= 3.4501 SC_DIHED = 3.1673 - SC_14NB= 0.5521 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 295.27 PRESS = 0.0 - Etot = -15640.3980 EKtot = 3485.0029 EPtot = -19125.4009 - BOND = 25.3396 ANGLE = 23.9120 DIHED = 16.9032 - 1-4 NB = 13.2178 1-4 EEL = -638.5727 VDWAALS = 2730.5527 - EELEC = -21296.7536 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60216.5154 - Density = 0.9858 - DV/DL = 34.4569 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 295.40 PRESS = 0.0 - Etot = -15632.6628 EKtot = 3492.7380 EPtot = -19125.4009 - BOND = 25.3396 ANGLE = 23.9120 DIHED = 16.9032 - 1-4 NB = 13.2178 1-4 EEL = -638.5727 VDWAALS = 2730.5527 - EELEC = -21296.7536 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60216.5154 - Density = 0.9870 - DV/DL = 34.4569 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 378.63 - SC_Etot= 7.9004 SC_EKtot= 7.9004 SC_EPtot = 0.0000 - SC_BOND= 1.7428 SC_ANGLE= 2.9968 SC_DIHED = 3.4401 - SC_14NB= 0.3893 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 302.01 PRESS = 0.0 - Etot = -15509.7363 EKtot = 3564.6377 EPtot = -19074.3740 - BOND = 25.3710 ANGLE = 20.3653 DIHED = 22.4017 - 1-4 NB = 15.2196 1-4 EEL = -642.5610 VDWAALS = 2890.1553 - EELEC = -21405.3260 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59347.5286 - Density = 1.0002 - DV/DL = 20.7490 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 301.82 PRESS = 0.0 - Etot = -15505.7158 EKtot = 3568.6582 EPtot = -19074.3740 - BOND = 25.3710 ANGLE = 20.3653 DIHED = 22.4017 - 1-4 NB = 15.2196 1-4 EEL = -642.5610 VDWAALS = 2890.1553 - EELEC = -21405.3260 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59347.5286 - Density = 1.0014 - DV/DL = 20.7490 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 222.81 - SC_Etot= 4.6491 SC_EKtot= 4.6491 SC_EPtot = 0.0000 - SC_BOND= 2.0098 SC_ANGLE= 4.9101 SC_DIHED = 4.1865 - SC_14NB= 0.3976 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 298.19 PRESS = 0.0 - Etot = -15626.3046 EKtot = 3519.5464 EPtot = -19145.8509 - BOND = 31.4494 ANGLE = 28.7970 DIHED = 16.6214 - 1-4 NB = 12.7446 1-4 EEL = -641.3896 VDWAALS = 2830.2887 - EELEC = -21424.3624 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59495.4290 - Density = 0.9977 - DV/DL = 40.9180 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 298.01 PRESS = 0.0 - Etot = -15622.2904 EKtot = 3523.5605 EPtot = -19145.8509 - BOND = 31.4494 ANGLE = 28.7970 DIHED = 16.6214 - 1-4 NB = 12.7446 1-4 EEL = -641.3896 VDWAALS = 2830.2887 - EELEC = -21424.3624 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59495.4290 - Density = 0.9989 - DV/DL = 40.9180 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 197.13 - SC_Etot= 4.1132 SC_EKtot= 4.1132 SC_EPtot = 0.0000 - SC_BOND= 2.1981 SC_ANGLE= 2.2350 SC_DIHED = 2.9789 - SC_14NB= 0.1905 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 301.58 PRESS = 0.0 - Etot = -15470.0783 EKtot = 3559.5688 EPtot = -19029.6471 - BOND = 27.8648 ANGLE = 19.5020 DIHED = 19.7750 - 1-4 NB = 14.7689 1-4 EEL = -645.3352 VDWAALS = 2752.5016 - EELEC = -21218.7243 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59493.4452 - Density = 0.9978 - DV/DL = 47.9824 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 301.16 PRESS = 0.0 - Etot = -15468.8405 EKtot = 3560.8066 EPtot = -19029.6471 - BOND = 27.8648 ANGLE = 19.5020 DIHED = 19.7750 - 1-4 NB = 14.7689 1-4 EEL = -645.3352 VDWAALS = 2752.5016 - EELEC = -21218.7243 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59493.4452 - Density = 0.9990 - DV/DL = 47.9824 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 162.17 - SC_Etot= 3.3838 SC_EKtot= 3.3838 SC_EPtot = 0.0000 - SC_BOND= 2.8891 SC_ANGLE= 1.9419 SC_DIHED = 3.0476 - SC_14NB= 0.2201 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 297.19 PRESS = 0.0 - Etot = -15358.8604 EKtot = 3507.7527 EPtot = -18866.6131 - BOND = 27.2082 ANGLE = 22.5657 DIHED = 17.8923 - 1-4 NB = 13.7837 1-4 EEL = -641.9670 VDWAALS = 2718.2151 - EELEC = -21024.3110 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60086.2218 - Density = 0.9879 - DV/DL = 36.2670 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 297.09 PRESS = 0.0 - Etot = -15353.9380 EKtot = 3512.6750 EPtot = -18866.6131 - BOND = 27.2082 ANGLE = 22.5657 DIHED = 17.8923 - 1-4 NB = 13.7837 1-4 EEL = -641.9670 VDWAALS = 2718.2151 - EELEC = -21024.3110 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60086.2218 - Density = 0.9891 - DV/DL = 36.2670 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 283.09 - SC_Etot= 5.9069 SC_EKtot= 5.9069 SC_EPtot = 0.0000 - SC_BOND= 1.7985 SC_ANGLE= 2.2960 SC_DIHED = 6.8090 - SC_14NB= 0.2024 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 304.28 PRESS = 0.0 - Etot = -15385.5175 EKtot = 3591.3425 EPtot = -18976.8600 - BOND = 30.5775 ANGLE = 28.6885 DIHED = 20.2234 - 1-4 NB = 11.2885 1-4 EEL = -639.2225 VDWAALS = 2710.1453 - EELEC = -21138.5607 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60059.5936 - Density = 0.9883 - DV/DL = 57.0438 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 304.47 PRESS = 0.0 - Etot = -15376.8283 EKtot = 3600.0317 EPtot = -18976.8600 - BOND = 30.5775 ANGLE = 28.6885 DIHED = 20.2234 - 1-4 NB = 11.2885 1-4 EEL = -639.2225 VDWAALS = 2710.1453 - EELEC = -21138.5607 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60059.5936 - Density = 0.9896 - DV/DL = 57.0438 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 438.29 - SC_Etot= 9.1452 SC_EKtot= 9.1452 SC_EPtot = 0.0000 - SC_BOND= 1.2177 SC_ANGLE= 4.0492 SC_DIHED = 4.6994 - SC_14NB= 0.3205 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 301.58 PRESS = 0.0 - Etot = -15515.9517 EKtot = 3559.5325 EPtot = -19075.4842 - BOND = 29.2556 ANGLE = 14.6112 DIHED = 24.9483 - 1-4 NB = 14.3873 1-4 EEL = -634.9315 VDWAALS = 2749.3307 - EELEC = -21273.0859 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59716.0298 - Density = 0.9940 - DV/DL = 56.7206 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 301.59 PRESS = 0.0 - Etot = -15509.5255 EKtot = 3565.9587 EPtot = -19075.4842 - BOND = 29.2556 ANGLE = 14.6112 DIHED = 24.9483 - 1-4 NB = 14.3873 1-4 EEL = -634.9315 VDWAALS = 2749.3307 - EELEC = -21273.0859 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59716.0298 - Density = 0.9953 - DV/DL = 56.7206 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 320.77 - SC_Etot= 6.6929 SC_EKtot= 6.6929 SC_EPtot = 0.0000 - SC_BOND= 4.7096 SC_ANGLE= 2.0121 SC_DIHED = 3.5322 - SC_14NB= 0.1695 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 308.29 PRESS = 0.0 - Etot = -15256.5461 EKtot = 3638.7217 EPtot = -18895.2678 - BOND = 26.2826 ANGLE = 18.4542 DIHED = 16.8037 - 1-4 NB = 15.6312 1-4 EEL = -645.6147 VDWAALS = 2645.6213 - EELEC = -20972.4459 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60307.8050 - Density = 0.9843 - DV/DL = 32.8621 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 308.13 PRESS = 0.0 - Etot = -15252.0441 EKtot = 3643.2236 EPtot = -18895.2678 - BOND = 26.2826 ANGLE = 18.4542 DIHED = 16.8037 - 1-4 NB = 15.6312 1-4 EEL = -645.6147 VDWAALS = 2645.6213 - EELEC = -20972.4459 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60307.8050 - Density = 0.9855 - DV/DL = 32.8621 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 231.16 - SC_Etot= 4.8232 SC_EKtot= 4.8232 SC_EPtot = 0.0000 - SC_BOND= 1.5560 SC_ANGLE= 4.3560 SC_DIHED = 5.1023 - SC_14NB= 0.7194 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 306.34 PRESS = 0.0 - Etot = -15358.7769 EKtot = 3615.6575 EPtot = -18974.4344 - BOND = 25.5085 ANGLE = 19.7532 DIHED = 18.9081 - 1-4 NB = 15.3635 1-4 EEL = -643.9240 VDWAALS = 2829.8634 - EELEC = -21239.9070 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60281.1859 - Density = 0.9847 - DV/DL = 31.4330 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 306.12 PRESS = 0.0 - Etot = -15354.9364 EKtot = 3619.4980 EPtot = -18974.4344 - BOND = 25.5085 ANGLE = 19.7532 DIHED = 18.9081 - 1-4 NB = 15.3635 1-4 EEL = -643.9240 VDWAALS = 2829.8634 - EELEC = -21239.9070 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60281.1859 - Density = 0.9859 - DV/DL = 31.4330 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 199.26 - SC_Etot= 4.1577 SC_EKtot= 4.1577 SC_EPtot = 0.0000 - SC_BOND= 1.8526 SC_ANGLE= 2.0037 SC_DIHED = 3.0993 - SC_14NB= 0.1583 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 297.63 PRESS = 0.0 - Etot = -15554.1006 EKtot = 3512.9084 EPtot = -19067.0090 - BOND = 31.8063 ANGLE = 22.9424 DIHED = 19.9929 - 1-4 NB = 13.1832 1-4 EEL = -643.7178 VDWAALS = 2758.7859 - EELEC = -21270.0019 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60466.5164 - Density = 0.9817 - DV/DL = 45.7060 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 297.58 PRESS = 0.0 - Etot = -15548.5083 EKtot = 3518.5007 EPtot = -19067.0090 - BOND = 31.8063 ANGLE = 22.9424 DIHED = 19.9929 - 1-4 NB = 13.1832 1-4 EEL = -643.7178 VDWAALS = 2758.7859 - EELEC = -21270.0019 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60466.5164 - Density = 0.9829 - DV/DL = 45.7060 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 271.54 - SC_Etot= 5.6658 SC_EKtot= 5.6658 SC_EPtot = 0.0000 - SC_BOND= 2.6579 SC_ANGLE= 3.1316 SC_DIHED = 5.5150 - SC_14NB= 0.6106 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 291.91 PRESS = 0.0 - Etot = -15658.7277 EKtot = 3445.3572 EPtot = -19104.0849 - BOND = 28.5870 ANGLE = 16.4842 DIHED = 21.4007 - 1-4 NB = 15.3790 1-4 EEL = -639.0872 VDWAALS = 2791.9327 - EELEC = -21338.7813 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60155.4974 - Density = 0.9868 - DV/DL = 35.9412 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 291.58 PRESS = 0.0 - Etot = -15656.4609 EKtot = 3447.6240 EPtot = -19104.0849 - BOND = 28.5870 ANGLE = 16.4842 DIHED = 21.4007 - 1-4 NB = 15.3790 1-4 EEL = -639.0872 VDWAALS = 2791.9327 - EELEC = -21338.7813 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60155.4974 - Density = 0.9880 - DV/DL = 35.9412 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 194.49 - SC_Etot= 4.0582 SC_EKtot= 4.0582 SC_EPtot = 0.0000 - SC_BOND= 3.5698 SC_ANGLE= 5.7347 SC_DIHED = 4.0158 - SC_14NB= 0.3770 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 297.91 PRESS = 0.0 - Etot = -15535.9774 EKtot = 3516.1661 EPtot = -19052.1435 - BOND = 29.0147 ANGLE = 20.7127 DIHED = 17.0280 - 1-4 NB = 14.8188 1-4 EEL = -640.5854 VDWAALS = 2800.8783 - EELEC = -21294.0108 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59916.2250 - Density = 0.9908 - DV/DL = 35.1883 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.06 PRESS = 0.0 - Etot = 398.8847 EKtot = 118.7700 EPtot = 290.1854 - BOND = 3.8540 ANGLE = 3.6147 DIHED = 3.4597 - 1-4 NB = 1.3696 1-4 EEL = 4.2406 VDWAALS = 146.6300 - EELEC = 424.6215 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 410.6138 - Density = 0.0068 - DV/DL = 11.1111 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 297.85 PRESS = 0.0 - Etot = -15530.4131 EKtot = 3521.7304 EPtot = -19052.1435 - BOND = 29.0147 ANGLE = 20.7127 DIHED = 17.0280 - 1-4 NB = 14.8188 1-4 EEL = -640.5854 VDWAALS = 2800.8783 - EELEC = -21294.0108 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59916.2250 - Density = 0.9920 - DV/DL = 35.1883 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 301.13 - SC_Etot= 16.1950 SC_EKtot= 6.2833 SC_EPtot = 9.9117 - SC_BOND= 2.9020 SC_ANGLE= 2.8275 SC_DIHED = 3.9148 - SC_14NB= 0.3679 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.06 PRESS = 0.0 - Etot = 399.0961 EKtot = 118.9792 EPtot = 290.1854 - BOND = 3.8540 ANGLE = 3.6147 DIHED = 3.4597 - 1-4 NB = 1.3696 1-4 EEL = 4.2406 VDWAALS = 146.6300 - EELEC = 424.6215 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 410.6138 - Density = 0.0068 - DV/DL = 11.1111 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 93.90 - SC_Etot= 3.2793 SC_EKtot= 1.9593 SC_EPtot = 2.4974 - SC_BOND= 1.6059 SC_ANGLE= 1.2716 SC_DIHED = 0.8919 - SC_14NB= 0.2431 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.06 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 34.8427 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3367 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 34.8427 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 293.58 PRESS = 0.0 - Etot = -15495.6848 EKtot = 3465.1255 EPtot = -18960.8103 - BOND = 27.4374 ANGLE = 20.4323 DIHED = 16.4191 - 1-4 NB = 14.0807 1-4 EEL = -640.1046 VDWAALS = 2746.9465 - EELEC = -21146.0218 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60516.9269 - Density = 0.9809 - DV/DL = 23.4640 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 293.63 PRESS = 0.0 - Etot = -15488.9412 EKtot = 3471.8691 EPtot = -18960.8103 - BOND = 27.4374 ANGLE = 20.4323 DIHED = 16.4191 - 1-4 NB = 14.0807 1-4 EEL = -640.1046 VDWAALS = 2746.9465 - EELEC = -21146.0218 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60516.9269 - Density = 0.9821 - DV/DL = 23.4640 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 395.64 - SC_Etot= 8.2552 SC_EKtot= 8.2552 SC_EPtot = 0.0000 - SC_BOND= 6.5050 SC_ANGLE= 0.6240 SC_DIHED = 3.2499 - SC_14NB= 0.0392 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 303.59 PRESS = 0.0 - Etot = -15401.9002 EKtot = 3583.2236 EPtot = -18985.1239 - BOND = 25.4085 ANGLE = 22.4688 DIHED = 19.4784 - 1-4 NB = 13.8164 1-4 EEL = -637.1577 VDWAALS = 2934.7769 - EELEC = -21363.9152 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60322.4799 - Density = 0.9840 - DV/DL = 36.1251 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 303.42 PRESS = 0.0 - Etot = -15397.5614 EKtot = 3587.5625 EPtot = -18985.1239 - BOND = 25.4085 ANGLE = 22.4688 DIHED = 19.4784 - 1-4 NB = 13.8164 1-4 EEL = -637.1577 VDWAALS = 2934.7769 - EELEC = -21363.9152 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60322.4799 - Density = 0.9853 - DV/DL = 36.1251 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 247.72 - SC_Etot= 5.1687 SC_EKtot= 5.1687 SC_EPtot = 0.0000 - SC_BOND= 2.9108 SC_ANGLE= 1.7242 SC_DIHED = 3.4980 - SC_14NB= 0.2695 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 297.54 PRESS = 0.0 - Etot = -15554.9332 EKtot = 3511.8301 EPtot = -19066.7632 - BOND = 29.0328 ANGLE = 19.3532 DIHED = 18.4592 - 1-4 NB = 16.3084 1-4 EEL = -642.1735 VDWAALS = 2892.9506 - EELEC = -21400.6939 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60306.6957 - Density = 0.9843 - DV/DL = 30.8220 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 297.36 PRESS = 0.0 - Etot = -15550.8663 EKtot = 3515.8970 EPtot = -19066.7632 - BOND = 29.0328 ANGLE = 19.3532 DIHED = 18.4592 - 1-4 NB = 16.3084 1-4 EEL = -642.1735 VDWAALS = 2892.9506 - EELEC = -21400.6939 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60306.6957 - Density = 0.9855 - DV/DL = 30.8220 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 259.47 - SC_Etot= 5.4139 SC_EKtot= 5.4139 SC_EPtot = 0.0000 - SC_BOND= 0.5498 SC_ANGLE= 1.8449 SC_DIHED = 3.2544 - SC_14NB= 0.5599 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 297.81 PRESS = 0.0 - Etot = -15552.2392 EKtot = 3515.0762 EPtot = -19067.3154 - BOND = 25.5917 ANGLE = 18.6233 DIHED = 15.8462 - 1-4 NB = 16.1697 1-4 EEL = -638.8305 VDWAALS = 2875.6770 - EELEC = -21380.3927 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60550.4140 - Density = 0.9803 - DV/DL = 32.9018 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 297.61 PRESS = 0.0 - Etot = -15548.4372 EKtot = 3518.8782 EPtot = -19067.3154 - BOND = 25.5917 ANGLE = 18.6233 DIHED = 15.8462 - 1-4 NB = 16.1697 1-4 EEL = -638.8305 VDWAALS = 2875.6770 - EELEC = -21380.3927 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60550.4140 - Density = 0.9815 - DV/DL = 32.9018 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 221.90 - SC_Etot= 4.6300 SC_EKtot= 4.6300 SC_EPtot = 0.0000 - SC_BOND= 2.3169 SC_ANGLE= 2.0812 SC_DIHED = 8.0137 - SC_14NB= 0.6559 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 297.47 PRESS = 0.0 - Etot = -15514.8483 EKtot = 3510.9827 EPtot = -19025.8309 - BOND = 26.9526 ANGLE = 18.0238 DIHED = 18.3465 - 1-4 NB = 14.9471 1-4 EEL = -640.8838 VDWAALS = 2812.7341 - EELEC = -21275.9513 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60448.8224 - Density = 0.9820 - DV/DL = 40.0834 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 297.70 PRESS = 0.0 - Etot = -15505.8661 EKtot = 3519.9648 EPtot = -19025.8309 - BOND = 26.9526 ANGLE = 18.0238 DIHED = 18.3465 - 1-4 NB = 14.9471 1-4 EEL = -640.8838 VDWAALS = 2812.7341 - EELEC = -21275.9513 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60448.8224 - Density = 0.9832 - DV/DL = 40.0834 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 468.32 - SC_Etot= 9.7718 SC_EKtot= 9.7718 SC_EPtot = 0.0000 - SC_BOND= 1.0797 SC_ANGLE= 4.1770 SC_DIHED = 4.3740 - SC_14NB= 0.5406 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 298.98 PRESS = 0.0 - Etot = -15404.5824 EKtot = 3528.8462 EPtot = -18933.4286 - BOND = 26.2466 ANGLE = 18.1403 DIHED = 17.8080 - 1-4 NB = 15.0800 1-4 EEL = -633.2996 VDWAALS = 2700.5443 - EELEC = -21077.9484 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59728.8754 - Density = 0.9938 - DV/DL = 25.0661 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 298.82 PRESS = 0.0 - Etot = -15400.2887 EKtot = 3533.1399 EPtot = -18933.4286 - BOND = 26.2466 ANGLE = 18.1403 DIHED = 17.8080 - 1-4 NB = 15.0800 1-4 EEL = -633.2996 VDWAALS = 2700.5443 - EELEC = -21077.9484 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59728.8754 - Density = 0.9950 - DV/DL = 25.0661 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 219.06 - SC_Etot= 4.5709 SC_EKtot= 4.5709 SC_EPtot = 0.0000 - SC_BOND= 1.9217 SC_ANGLE= 4.2042 SC_DIHED = 3.8347 - SC_14NB= 0.3808 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 299.47 PRESS = 0.0 - Etot = -15576.3629 EKtot = 3534.5686 EPtot = -19110.9315 - BOND = 28.8304 ANGLE = 18.6949 DIHED = 20.4086 - 1-4 NB = 14.0002 1-4 EEL = -638.4510 VDWAALS = 2763.9397 - EELEC = -21318.3542 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59708.8439 - Density = 0.9942 - DV/DL = 31.5474 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 299.25 PRESS = 0.0 - Etot = -15572.6683 EKtot = 3538.2632 EPtot = -19110.9315 - BOND = 28.8304 ANGLE = 18.6949 DIHED = 20.4086 - 1-4 NB = 14.0002 1-4 EEL = -638.4510 VDWAALS = 2763.9397 - EELEC = -21318.3542 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59708.8439 - Density = 0.9954 - DV/DL = 31.5474 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 243.86 - SC_Etot= 5.0882 SC_EKtot= 5.0882 SC_EPtot = 0.0000 - SC_BOND= 2.0180 SC_ANGLE= 1.9944 SC_DIHED = 4.1809 - SC_14NB= 0.5996 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 300.77 PRESS = 0.0 - Etot = -15477.8354 EKtot = 3549.9136 EPtot = -19027.7490 - BOND = 28.4264 ANGLE = 15.9036 DIHED = 20.6011 - 1-4 NB = 14.6945 1-4 EEL = -637.9425 VDWAALS = 2902.7056 - EELEC = -21372.1376 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60526.5785 - Density = 0.9807 - DV/DL = 42.0777 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 300.91 PRESS = 0.0 - Etot = -15469.8554 EKtot = 3557.8936 EPtot = -19027.7490 - BOND = 28.4264 ANGLE = 15.9036 DIHED = 20.6011 - 1-4 NB = 14.6945 1-4 EEL = -637.9425 VDWAALS = 2902.7056 - EELEC = -21372.1376 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60526.5785 - Density = 0.9819 - DV/DL = 42.0777 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 494.09 - SC_Etot= 10.3095 SC_EKtot= 10.3095 SC_EPtot = 0.0000 - SC_BOND= 2.2068 SC_ANGLE= 2.5154 SC_DIHED = 4.8421 - SC_14NB= 0.1974 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 295.58 PRESS = 0.0 - Etot = -15510.4928 EKtot = 3488.6968 EPtot = -18999.1895 - BOND = 28.5381 ANGLE = 19.2046 DIHED = 18.7948 - 1-4 NB = 14.2620 1-4 EEL = -637.6772 VDWAALS = 2789.0191 - EELEC = -21231.3310 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60265.9172 - Density = 0.9850 - DV/DL = 26.8830 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 295.41 PRESS = 0.0 - Etot = -15506.2745 EKtot = 3492.9150 EPtot = -18999.1895 - BOND = 28.5381 ANGLE = 19.2046 DIHED = 18.7948 - 1-4 NB = 14.2620 1-4 EEL = -637.6772 VDWAALS = 2789.0191 - EELEC = -21231.3310 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60265.9172 - Density = 0.9862 - DV/DL = 26.8830 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 213.85 - SC_Etot= 4.4621 SC_EKtot= 4.4621 SC_EPtot = 0.0000 - SC_BOND= 1.8903 SC_ANGLE= 3.4367 SC_DIHED = 3.5113 - SC_14NB= 0.3722 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 292.32 PRESS = 0.0 - Etot = -15590.3601 EKtot = 3450.2358 EPtot = -19040.5959 - BOND = 27.4116 ANGLE = 13.5342 DIHED = 22.4335 - 1-4 NB = 14.9849 1-4 EEL = -639.4543 VDWAALS = 2777.5387 - EELEC = -21257.0445 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60147.2435 - Density = 0.9869 - DV/DL = 48.5028 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 292.17 PRESS = 0.0 - Etot = -15586.0883 EKtot = 3454.5076 EPtot = -19040.5959 - BOND = 27.4116 ANGLE = 13.5342 DIHED = 22.4335 - 1-4 NB = 14.9849 1-4 EEL = -639.4543 VDWAALS = 2777.5387 - EELEC = -21257.0445 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60147.2435 - Density = 0.9881 - DV/DL = 48.5028 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 226.52 - SC_Etot= 4.7264 SC_EKtot= 4.7264 SC_EPtot = 0.0000 - SC_BOND= 4.0061 SC_ANGLE= 2.1013 SC_DIHED = 3.0976 - SC_14NB= 0.1422 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 302.14 PRESS = 0.0 - Etot = -15469.6562 EKtot = 3566.1167 EPtot = -19035.7729 - BOND = 36.8586 ANGLE = 17.4332 DIHED = 15.7069 - 1-4 NB = 15.0902 1-4 EEL = -638.2669 VDWAALS = 2841.4842 - EELEC = -21324.0791 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59542.1515 - Density = 0.9969 - DV/DL = 36.1921 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 302.47 PRESS = 0.0 - Etot = -15459.4346 EKtot = 3576.3384 EPtot = -19035.7729 - BOND = 36.8586 ANGLE = 17.4332 DIHED = 15.7069 - 1-4 NB = 15.0902 1-4 EEL = -638.2669 VDWAALS = 2841.4842 - EELEC = -21324.0791 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59542.1515 - Density = 0.9982 - DV/DL = 36.1921 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 498.91 - SC_Etot= 10.4101 SC_EKtot= 10.4101 SC_EPtot = 0.0000 - SC_BOND= 1.3194 SC_ANGLE= 2.1977 SC_DIHED = 5.2570 - SC_14NB= 0.2708 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 300.97 PRESS = 0.0 - Etot = -15422.8205 EKtot = 3552.3718 EPtot = -18975.1923 - BOND = 27.7458 ANGLE = 17.8250 DIHED = 11.2495 - 1-4 NB = 15.2385 1-4 EEL = -640.8795 VDWAALS = 2739.2644 - EELEC = -21145.6361 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60330.8295 - Density = 0.9839 - DV/DL = 18.2965 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 300.92 PRESS = 0.0 - Etot = -15417.2199 EKtot = 3557.9724 EPtot = -18975.1923 - BOND = 27.7458 ANGLE = 17.8250 DIHED = 11.2495 - 1-4 NB = 15.2385 1-4 EEL = -640.8795 VDWAALS = 2739.2644 - EELEC = -21145.6361 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60330.8295 - Density = 0.9851 - DV/DL = 18.2965 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 294.88 - SC_Etot= 6.1529 SC_EKtot= 6.1529 SC_EPtot = 0.0000 - SC_BOND= 2.2626 SC_ANGLE= 2.1534 SC_DIHED = 3.6849 - SC_14NB= 1.0027 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 299.15 PRESS = 0.0 - Etot = -15487.1923 EKtot = 3530.8306 EPtot = -19018.0228 - BOND = 30.3463 ANGLE = 16.8495 DIHED = 15.6282 - 1-4 NB = 17.1141 1-4 EEL = -640.8338 VDWAALS = 2691.2025 - EELEC = -21148.3296 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60043.5866 - Density = 0.9886 - DV/DL = 21.1067 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 299.28 PRESS = 0.0 - Etot = -15479.4564 EKtot = 3538.5664 EPtot = -19018.0228 - BOND = 30.3463 ANGLE = 16.8495 DIHED = 15.6282 - 1-4 NB = 17.1141 1-4 EEL = -640.8338 VDWAALS = 2691.2025 - EELEC = -21148.3296 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60043.5866 - Density = 0.9898 - DV/DL = 21.1067 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 459.08 - SC_Etot= 9.5790 SC_EKtot= 9.5790 SC_EPtot = 0.0000 - SC_BOND= 1.6989 SC_ANGLE= 2.6473 SC_DIHED = 3.1898 - SC_14NB= 0.2845 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 300.43 PRESS = 0.0 - Etot = -15463.1674 EKtot = 3545.9590 EPtot = -19009.1264 - BOND = 33.6351 ANGLE = 18.6439 DIHED = 18.0776 - 1-4 NB = 15.8986 1-4 EEL = -642.5471 VDWAALS = 2890.3818 - EELEC = -21343.2163 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59882.6785 - Density = 0.9913 - DV/DL = 53.7250 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 300.41 PRESS = 0.0 - Etot = -15457.1557 EKtot = 3551.9707 EPtot = -19009.1264 - BOND = 33.6351 ANGLE = 18.6439 DIHED = 18.0776 - 1-4 NB = 15.8986 1-4 EEL = -642.5471 VDWAALS = 2890.3818 - EELEC = -21343.2163 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59882.6785 - Density = 0.9925 - DV/DL = 53.7250 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 325.62 - SC_Etot= 6.7942 SC_EKtot= 6.7942 SC_EPtot = 0.0000 - SC_BOND= 4.8355 SC_ANGLE= 1.2554 SC_DIHED = 3.1587 - SC_14NB= 0.4536 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 300.48 PRESS = 0.0 - Etot = -15461.0217 EKtot = 3546.5439 EPtot = -19007.5657 - BOND = 27.6689 ANGLE = 15.3083 DIHED = 16.9849 - 1-4 NB = 15.0423 1-4 EEL = -635.7187 VDWAALS = 2737.5928 - EELEC = -21184.4442 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59081.9928 - Density = 1.0047 - DV/DL = 43.9490 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 300.91 PRESS = 0.0 - Etot = -15449.6238 EKtot = 3557.9419 EPtot = -19007.5657 - BOND = 27.6689 ANGLE = 15.3083 DIHED = 16.9849 - 1-4 NB = 15.0423 1-4 EEL = -635.7187 VDWAALS = 2737.5928 - EELEC = -21184.4442 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59081.9928 - Density = 1.0059 - DV/DL = 43.9490 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 588.90 - SC_Etot= 12.2876 SC_EKtot= 12.2876 SC_EPtot = 0.0000 - SC_BOND= 2.5220 SC_ANGLE= 2.4012 SC_DIHED = 4.2956 - SC_14NB= 0.2301 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 297.72 PRESS = 0.0 - Etot = -15552.9084 EKtot = 3513.9761 EPtot = -19066.8844 - BOND = 28.1755 ANGLE = 16.7323 DIHED = 15.6182 - 1-4 NB = 14.9720 1-4 EEL = -641.4769 VDWAALS = 2762.8799 - EELEC = -21263.7855 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59504.6711 - Density = 0.9976 - DV/DL = 46.3564 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 297.62 PRESS = 0.0 - Etot = -15547.8835 EKtot = 3519.0010 EPtot = -19066.8844 - BOND = 28.1755 ANGLE = 16.7323 DIHED = 15.6182 - 1-4 NB = 14.9720 1-4 EEL = -641.4769 VDWAALS = 2762.8799 - EELEC = -21263.7855 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59504.6711 - Density = 0.9988 - DV/DL = 46.3564 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 242.89 - SC_Etot= 5.0679 SC_EKtot= 5.0679 SC_EPtot = 0.0000 - SC_BOND= 1.1100 SC_ANGLE= 4.0553 SC_DIHED = 7.7199 - SC_14NB= 0.3402 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 302.79 PRESS = 0.0 - Etot = -15501.8497 EKtot = 3573.8252 EPtot = -19075.6749 - BOND = 28.6268 ANGLE = 19.6894 DIHED = 11.5006 - 1-4 NB = 13.1045 1-4 EEL = -638.2853 VDWAALS = 2755.8844 - EELEC = -21266.1952 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60347.1224 - Density = 0.9836 - DV/DL = 39.0672 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 302.74 PRESS = 0.0 - Etot = -15496.1056 EKtot = 3579.5693 EPtot = -19075.6749 - BOND = 28.6268 ANGLE = 19.6894 DIHED = 11.5006 - 1-4 NB = 13.1045 1-4 EEL = -638.2853 VDWAALS = 2755.8844 - EELEC = -21266.1952 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60347.1224 - Density = 0.9848 - DV/DL = 39.0672 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 275.39 - SC_Etot= 5.7463 SC_EKtot= 5.7463 SC_EPtot = 0.0000 - SC_BOND= 3.6797 SC_ANGLE= 3.3282 SC_DIHED = 4.5593 - SC_14NB= 0.1593 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 301.60 PRESS = 0.0 - Etot = -15365.7791 EKtot = 3559.7654 EPtot = -18925.5444 - BOND = 26.5246 ANGLE = 16.6104 DIHED = 20.0453 - 1-4 NB = 15.7372 1-4 EEL = -639.9225 VDWAALS = 2698.6469 - EELEC = -21063.1863 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60417.7131 - Density = 0.9825 - DV/DL = 30.6697 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 301.76 PRESS = 0.0 - Etot = -15357.5901 EKtot = 3567.9543 EPtot = -18925.5444 - BOND = 26.5246 ANGLE = 16.6104 DIHED = 20.0453 - 1-4 NB = 15.7372 1-4 EEL = -639.9225 VDWAALS = 2698.6469 - EELEC = -21063.1863 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60417.7131 - Density = 0.9837 - DV/DL = 30.6697 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 426.83 - SC_Etot= 8.9061 SC_EKtot= 8.9061 SC_EPtot = 0.0000 - SC_BOND= 1.9900 SC_ANGLE= 2.6060 SC_DIHED = 2.8961 - SC_14NB= 0.6403 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 291.41 PRESS = 0.0 - Etot = -15452.6464 EKtot = 3439.5164 EPtot = -18892.1628 - BOND = 29.2108 ANGLE = 19.4055 DIHED = 14.5336 - 1-4 NB = 14.3734 1-4 EEL = -634.8350 VDWAALS = 2794.7737 - EELEC = -21129.6248 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60423.3456 - Density = 0.9824 - DV/DL = 48.6581 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 291.05 PRESS = 0.0 - Etot = -15450.8288 EKtot = 3441.3340 EPtot = -18892.1628 - BOND = 29.2108 ANGLE = 19.4055 DIHED = 14.5336 - 1-4 NB = 14.3734 1-4 EEL = -634.8350 VDWAALS = 2794.7737 - EELEC = -21129.6248 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60423.3456 - Density = 0.9836 - DV/DL = 48.6581 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 120.57 - SC_Etot= 2.5159 SC_EKtot= 2.5159 SC_EPtot = 0.0000 - SC_BOND= 3.6926 SC_ANGLE= 6.1862 SC_DIHED = 2.6168 - SC_14NB= 0.7011 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 292.87 PRESS = 0.0 - Etot = -15452.1565 EKtot = 3456.7476 EPtot = -18908.9040 - BOND = 25.0367 ANGLE = 20.2448 DIHED = 24.1365 - 1-4 NB = 13.9557 1-4 EEL = -639.5302 VDWAALS = 2743.9366 - EELEC = -21096.6841 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60592.7415 - Density = 0.9796 - DV/DL = 51.0504 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 292.72 PRESS = 0.0 - Etot = -15447.8352 EKtot = 3461.0688 EPtot = -18908.9040 - BOND = 25.0367 ANGLE = 20.2448 DIHED = 24.1365 - 1-4 NB = 13.9557 1-4 EEL = -639.5302 VDWAALS = 2743.9366 - EELEC = -21096.6841 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60592.7415 - Density = 0.9809 - DV/DL = 51.0504 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 264.95 - SC_Etot= 5.5284 SC_EKtot= 5.5284 SC_EPtot = 0.0000 - SC_BOND= 5.3458 SC_ANGLE= 2.7503 SC_DIHED = 3.7380 - SC_14NB= 0.1530 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 301.10 PRESS = 0.0 - Etot = -15391.0304 EKtot = 3553.8044 EPtot = -18944.8349 - BOND = 27.4956 ANGLE = 16.6918 DIHED = 18.8730 - 1-4 NB = 17.0738 1-4 EEL = -647.7570 VDWAALS = 2745.7714 - EELEC = -21122.9837 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60758.5029 - Density = 0.9770 - DV/DL = 38.2499 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 300.92 PRESS = 0.0 - Etot = -15386.8346 EKtot = 3558.0002 EPtot = -18944.8349 - BOND = 27.4956 ANGLE = 16.6918 DIHED = 18.8730 - 1-4 NB = 17.0738 1-4 EEL = -647.7570 VDWAALS = 2745.7714 - EELEC = -21122.9837 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60758.5029 - Density = 0.9782 - DV/DL = 38.2499 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 218.49 - SC_Etot= 4.5589 SC_EKtot= 4.5589 SC_EPtot = 0.0000 - SC_BOND= 4.1280 SC_ANGLE= 2.2889 SC_DIHED = 3.1693 - SC_14NB= 0.0235 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 294.11 PRESS = 0.0 - Etot = -15548.5833 EKtot = 3471.3704 EPtot = -19019.9537 - BOND = 27.6776 ANGLE = 15.5289 DIHED = 10.9585 - 1-4 NB = 13.1098 1-4 EEL = -630.3014 VDWAALS = 2807.5907 - EELEC = -21264.5178 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60570.0947 - Density = 0.9800 - DV/DL = 30.7312 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 293.98 PRESS = 0.0 - Etot = -15543.9984 EKtot = 3475.9553 EPtot = -19019.9537 - BOND = 27.6776 ANGLE = 15.5289 DIHED = 10.9585 - 1-4 NB = 13.1098 1-4 EEL = -630.3014 VDWAALS = 2807.5907 - EELEC = -21264.5178 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60570.0947 - Density = 0.9812 - DV/DL = 30.7312 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 241.22 - SC_Etot= 5.0331 SC_EKtot= 5.0331 SC_EPtot = 0.0000 - SC_BOND= 3.0940 SC_ANGLE= 4.3985 SC_DIHED = 4.4028 - SC_14NB= 0.5672 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 293.61 PRESS = 0.0 - Etot = -15573.9376 EKtot = 3465.5154 EPtot = -19039.4529 - BOND = 28.4847 ANGLE = 18.4117 DIHED = 22.7396 - 1-4 NB = 18.3941 1-4 EEL = -644.2933 VDWAALS = 2794.1663 - EELEC = -21277.3561 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60107.5851 - Density = 0.9876 - DV/DL = 49.5000 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 293.49 PRESS = 0.0 - Etot = -15569.2505 EKtot = 3470.2024 EPtot = -19039.4529 - BOND = 28.4847 ANGLE = 18.4117 DIHED = 22.7396 - 1-4 NB = 18.3941 1-4 EEL = -644.2933 VDWAALS = 2794.1663 - EELEC = -21277.3561 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60107.5851 - Density = 0.9888 - DV/DL = 49.5000 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 253.83 - SC_Etot= 5.2963 SC_EKtot= 5.2963 SC_EPtot = 0.0000 - SC_BOND= 1.7657 SC_ANGLE= 3.5111 SC_DIHED = 3.6015 - SC_14NB= 0.7873 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 301.08 PRESS = 0.0 - Etot = -15431.9567 EKtot = 3553.6436 EPtot = -18985.6002 - BOND = 28.5940 ANGLE = 21.9745 DIHED = 21.8930 - 1-4 NB = 12.7941 1-4 EEL = -645.7198 VDWAALS = 2722.1094 - EELEC = -21147.2454 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60164.5716 - Density = 0.9866 - DV/DL = 30.0829 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 301.03 PRESS = 0.0 - Etot = -15426.2565 EKtot = 3559.3438 EPtot = -18985.6002 - BOND = 28.5940 ANGLE = 21.9745 DIHED = 21.8930 - 1-4 NB = 12.7941 1-4 EEL = -645.7198 VDWAALS = 2722.1094 - EELEC = -21147.2454 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60164.5716 - Density = 0.9878 - DV/DL = 30.0829 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 294.50 - SC_Etot= 6.1450 SC_EKtot= 6.1450 SC_EPtot = 0.0000 - SC_BOND= 1.4602 SC_ANGLE= 2.8078 SC_DIHED = 3.3782 - SC_14NB= 0.1828 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 300.05 PRESS = 0.0 - Etot = -15385.8389 EKtot = 3541.4580 EPtot = -18927.2969 - BOND = 24.8861 ANGLE = 18.3707 DIHED = 21.2772 - 1-4 NB = 14.3279 1-4 EEL = -636.7888 VDWAALS = 2900.7258 - EELEC = -21270.0958 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60467.1934 - Density = 0.9817 - DV/DL = 36.4012 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 299.88 PRESS = 0.0 - Etot = -15381.5367 EKtot = 3545.7603 EPtot = -18927.2969 - BOND = 24.8861 ANGLE = 18.3707 DIHED = 21.2772 - 1-4 NB = 14.3279 1-4 EEL = -636.7888 VDWAALS = 2900.7258 - EELEC = -21270.0958 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60467.1934 - Density = 0.9829 - DV/DL = 36.4012 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 224.31 - SC_Etot= 4.6803 SC_EKtot= 4.6803 SC_EPtot = 0.0000 - SC_BOND= 3.6890 SC_ANGLE= 3.2096 SC_DIHED = 3.7446 - SC_14NB= 0.1571 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 288.61 PRESS = 0.0 - Etot = -15632.7449 EKtot = 3406.4097 EPtot = -19039.1546 - BOND = 26.4510 ANGLE = 17.5282 DIHED = 15.9717 - 1-4 NB = 16.4676 1-4 EEL = -639.9273 VDWAALS = 2833.4428 - EELEC = -21309.0885 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60310.2695 - Density = 0.9842 - DV/DL = 35.8488 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 288.55 PRESS = 0.0 - Etot = -15627.3519 EKtot = 3411.8027 EPtot = -19039.1546 - BOND = 26.4510 ANGLE = 17.5282 DIHED = 15.9717 - 1-4 NB = 16.4676 1-4 EEL = -639.9273 VDWAALS = 2833.4428 - EELEC = -21309.0885 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60310.2695 - Density = 0.9855 - DV/DL = 35.8488 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 273.28 - SC_Etot= 5.7021 SC_EKtot= 5.7021 SC_EPtot = 0.0000 - SC_BOND= 1.3711 SC_ANGLE= 3.4330 SC_DIHED = 4.7741 - SC_14NB= 0.2835 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 297.46 PRESS = 0.0 - Etot = -15519.4226 EKtot = 3510.9180 EPtot = -19030.3406 - BOND = 22.1210 ANGLE = 22.1946 DIHED = 12.6178 - 1-4 NB = 15.2008 1-4 EEL = -642.5893 VDWAALS = 2840.8770 - EELEC = -21300.7624 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59664.1737 - Density = 0.9949 - DV/DL = 21.8588 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 297.33 PRESS = 0.0 - Etot = -15514.7507 EKtot = 3515.5898 EPtot = -19030.3406 - BOND = 22.1210 ANGLE = 22.1946 DIHED = 12.6178 - 1-4 NB = 15.2008 1-4 EEL = -642.5893 VDWAALS = 2840.8770 - EELEC = -21300.7624 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59664.1737 - Density = 0.9961 - DV/DL = 21.8588 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 253.06 - SC_Etot= 5.2803 SC_EKtot= 5.2803 SC_EPtot = 0.0000 - SC_BOND= 0.7990 SC_ANGLE= 2.5063 SC_DIHED = 3.1307 - SC_14NB= 0.5195 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 299.85 PRESS = 0.0 - Etot = -15455.5027 EKtot = 3539.0925 EPtot = -18994.5952 - BOND = 25.8795 ANGLE = 22.6159 DIHED = 23.5697 - 1-4 NB = 14.3075 1-4 EEL = -643.3526 VDWAALS = 2825.3221 - EELEC = -21262.9373 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60151.9939 - Density = 0.9868 - DV/DL = 41.4795 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 299.84 PRESS = 0.0 - Etot = -15449.4026 EKtot = 3545.1926 EPtot = -18994.5952 - BOND = 25.8795 ANGLE = 22.6159 DIHED = 23.5697 - 1-4 NB = 14.3075 1-4 EEL = -643.3526 VDWAALS = 2825.3221 - EELEC = -21262.9373 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60151.9939 - Density = 0.9880 - DV/DL = 41.4795 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 388.40 - SC_Etot= 8.1042 SC_EKtot= 8.1042 SC_EPtot = 0.0000 - SC_BOND= 6.1964 SC_ANGLE= 1.4398 SC_DIHED = 3.7124 - SC_14NB= 0.0928 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 301.57 PRESS = 0.0 - Etot = -15573.8419 EKtot = 3559.4600 EPtot = -19133.3019 - BOND = 28.6857 ANGLE = 19.5452 DIHED = 20.5191 - 1-4 NB = 18.1682 1-4 EEL = -642.2526 VDWAALS = 2788.4391 - EELEC = -21366.4066 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59547.5123 - Density = 0.9968 - DV/DL = 37.7295 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 301.45 PRESS = 0.0 - Etot = -15568.9694 EKtot = 3564.3325 EPtot = -19133.3019 - BOND = 28.6857 ANGLE = 19.5452 DIHED = 20.5191 - 1-4 NB = 18.1682 1-4 EEL = -642.2526 VDWAALS = 2788.4391 - EELEC = -21366.4066 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59547.5123 - Density = 0.9981 - DV/DL = 37.7295 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 264.06 - SC_Etot= 5.5098 SC_EKtot= 5.5098 SC_EPtot = 0.0000 - SC_BOND= 5.0091 SC_ANGLE= 3.3400 SC_DIHED = 3.0124 - SC_14NB= 0.7596 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 295.09 PRESS = 0.0 - Etot = -15671.5223 EKtot = 3482.9282 EPtot = -19154.4505 - BOND = 30.4465 ANGLE = 16.3267 DIHED = 18.3104 - 1-4 NB = 13.7166 1-4 EEL = -639.2644 VDWAALS = 2854.2898 - EELEC = -21448.2760 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59339.6540 - Density = 1.0003 - DV/DL = 28.4663 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 294.80 PRESS = 0.0 - Etot = -15668.7850 EKtot = 3485.6655 EPtot = -19154.4505 - BOND = 30.4465 ANGLE = 16.3267 DIHED = 18.3104 - 1-4 NB = 13.7166 1-4 EEL = -639.2644 VDWAALS = 2854.2898 - EELEC = -21448.2760 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59339.6540 - Density = 1.0016 - DV/DL = 28.4663 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 147.39 - SC_Etot= 3.0754 SC_EKtot= 3.0754 SC_EPtot = 0.0000 - SC_BOND= 3.6778 SC_ANGLE= 5.2917 SC_DIHED = 3.3949 - SC_14NB= 0.1425 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 300.75 PRESS = 0.0 - Etot = -15421.2998 EKtot = 3549.7129 EPtot = -18971.0127 - BOND = 23.7197 ANGLE = 17.6731 DIHED = 20.8552 - 1-4 NB = 13.2745 1-4 EEL = -639.1225 VDWAALS = 2769.3770 - EELEC = -21176.7897 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58980.5015 - Density = 1.0064 - DV/DL = 21.2909 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 300.52 PRESS = 0.0 - Etot = -15417.7129 EKtot = 3553.2998 EPtot = -18971.0127 - BOND = 23.7197 ANGLE = 17.6731 DIHED = 20.8552 - 1-4 NB = 13.2745 1-4 EEL = -639.1225 VDWAALS = 2769.3770 - EELEC = -21176.7897 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58980.5015 - Density = 1.0077 - DV/DL = 21.2909 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 182.92 - SC_Etot= 3.8167 SC_EKtot= 3.8167 SC_EPtot = 0.0000 - SC_BOND= 3.7169 SC_ANGLE= 3.1232 SC_DIHED = 6.5671 - SC_14NB= 0.5056 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 290.48 PRESS = 0.0 - Etot = -15540.4671 EKtot = 3428.5232 EPtot = -18968.9903 - BOND = 24.4963 ANGLE = 22.0115 DIHED = 14.2312 - 1-4 NB = 15.0805 1-4 EEL = -635.3812 VDWAALS = 2834.2012 - EELEC = -21243.6298 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59972.5343 - Density = 0.9898 - DV/DL = 23.9960 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 290.22 PRESS = 0.0 - Etot = -15537.4578 EKtot = 3431.5325 EPtot = -18968.9903 - BOND = 24.4963 ANGLE = 22.0115 DIHED = 14.2312 - 1-4 NB = 15.0805 1-4 EEL = -635.3812 VDWAALS = 2834.2012 - EELEC = -21243.6298 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59972.5343 - Density = 0.9910 - DV/DL = 23.9960 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 178.29 - SC_Etot= 3.7201 SC_EKtot= 3.7201 SC_EPtot = 0.0000 - SC_BOND= 4.2634 SC_ANGLE= 3.3914 SC_DIHED = 2.6818 - SC_14NB= 0.3639 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 294.27 PRESS = 0.0 - Etot = -15572.4062 EKtot = 3473.2002 EPtot = -19045.6064 - BOND = 27.4240 ANGLE = 14.7611 DIHED = 14.3836 - 1-4 NB = 15.8745 1-4 EEL = -637.6947 VDWAALS = 2820.7472 - EELEC = -21301.1021 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.8079 - Density = 0.9895 - DV/DL = 43.0200 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 294.09 PRESS = 0.0 - Etot = -15568.3723 EKtot = 3477.2341 EPtot = -19045.6064 - BOND = 27.4240 ANGLE = 14.7611 DIHED = 14.3836 - 1-4 NB = 15.8745 1-4 EEL = -637.6947 VDWAALS = 2820.7472 - EELEC = -21301.1021 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.8079 - Density = 0.9907 - DV/DL = 43.0200 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 204.07 - SC_Etot= 4.2581 SC_EKtot= 4.2581 SC_EPtot = 0.0000 - SC_BOND= 3.5419 SC_ANGLE= 1.0802 SC_DIHED = 4.3271 - SC_14NB= 0.1350 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 291.80 PRESS = 0.0 - Etot = -15505.2033 EKtot = 3444.0742 EPtot = -18949.2775 - BOND = 28.1273 ANGLE = 15.0605 DIHED = 20.4270 - 1-4 NB = 13.1857 1-4 EEL = -631.7111 VDWAALS = 2663.7743 - EELEC = -21058.1413 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59971.4332 - Density = 0.9898 - DV/DL = 46.7005 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 291.74 PRESS = 0.0 - Etot = -15499.8403 EKtot = 3449.4373 EPtot = -18949.2775 - BOND = 28.1273 ANGLE = 15.0605 DIHED = 20.4270 - 1-4 NB = 13.1857 1-4 EEL = -631.7111 VDWAALS = 2663.7743 - EELEC = -21058.1413 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59971.4332 - Density = 0.9910 - DV/DL = 46.7005 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 264.37 - SC_Etot= 5.5162 SC_EKtot= 5.5162 SC_EPtot = 0.0000 - SC_BOND= 1.8727 SC_ANGLE= 2.3418 SC_DIHED = 3.2299 - SC_14NB= 0.2604 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 296.95 PRESS = 0.0 - Etot = -15602.6360 EKtot = 3504.8550 EPtot = -19107.4910 - BOND = 27.9173 ANGLE = 18.1849 DIHED = 16.8626 - 1-4 NB = 16.2720 1-4 EEL = -641.9311 VDWAALS = 2833.5892 - EELEC = -21378.3860 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59720.6112 - Density = 0.9940 - DV/DL = 36.7633 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 296.74 PRESS = 0.0 - Etot = -15598.8697 EKtot = 3508.6213 EPtot = -19107.4910 - BOND = 27.9173 ANGLE = 18.1849 DIHED = 16.8626 - 1-4 NB = 16.2720 1-4 EEL = -641.9311 VDWAALS = 2833.5892 - EELEC = -21378.3860 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59720.6112 - Density = 0.9952 - DV/DL = 36.7633 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 215.79 - SC_Etot= 4.5027 SC_EKtot= 4.5027 SC_EPtot = 0.0000 - SC_BOND= 2.1839 SC_ANGLE= 2.1059 SC_DIHED = 3.7001 - SC_14NB= 0.4693 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 297.27 PRESS = 0.0 - Etot = -15512.5790 EKtot = 3508.6980 EPtot = -19021.2770 - BOND = 25.5744 ANGLE = 24.6463 DIHED = 15.4117 - 1-4 NB = 11.8484 1-4 EEL = -632.7480 VDWAALS = 2789.1840 - EELEC = -21255.1937 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60041.2040 - Density = 0.9886 - DV/DL = 28.0320 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 297.01 PRESS = 0.0 - Etot = -15509.5482 EKtot = 3511.7288 EPtot = -19021.2770 - BOND = 25.5744 ANGLE = 24.6463 DIHED = 15.4117 - 1-4 NB = 11.8484 1-4 EEL = -632.7480 VDWAALS = 2789.1840 - EELEC = -21255.1937 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60041.2040 - Density = 0.9899 - DV/DL = 28.0320 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 186.15 - SC_Etot= 3.8842 SC_EKtot= 3.8842 SC_EPtot = 0.0000 - SC_BOND= 3.2675 SC_ANGLE= 2.4175 SC_DIHED = 3.9643 - SC_14NB= 0.2116 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 301.04 PRESS = 0.0 - Etot = -15495.8363 EKtot = 3553.2021 EPtot = -19049.0385 - BOND = 30.6597 ANGLE = 18.8255 DIHED = 12.4224 - 1-4 NB = 17.0450 1-4 EEL = -640.6717 VDWAALS = 2826.4671 - EELEC = -21313.7865 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59866.9882 - Density = 0.9915 - DV/DL = 29.4790 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 300.95 PRESS = 0.0 - Etot = -15490.7094 EKtot = 3558.3291 EPtot = -19049.0385 - BOND = 30.6597 ANGLE = 18.8255 DIHED = 12.4224 - 1-4 NB = 17.0450 1-4 EEL = -640.6717 VDWAALS = 2826.4671 - EELEC = -21313.7865 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59866.9882 - Density = 0.9927 - DV/DL = 29.4790 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 283.03 - SC_Etot= 5.9056 SC_EKtot= 5.9056 SC_EPtot = 0.0000 - SC_BOND= 5.0523 SC_ANGLE= 1.6980 SC_DIHED = 4.8183 - SC_14NB= 0.4408 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 296.09 PRESS = 0.0 - Etot = -15509.4719 EKtot = 3494.7183 EPtot = -19004.1902 - BOND = 23.4721 ANGLE = 19.9613 DIHED = 18.8721 - 1-4 NB = 13.9556 1-4 EEL = -639.0048 VDWAALS = 2820.6517 - EELEC = -21262.0982 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60300.5075 - Density = 0.9844 - DV/DL = 27.4119 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 296.06 PRESS = 0.0 - Etot = -15503.5999 EKtot = 3500.5903 EPtot = -19004.1902 - BOND = 23.4721 ANGLE = 19.9613 DIHED = 18.8721 - 1-4 NB = 13.9556 1-4 EEL = -639.0048 VDWAALS = 2820.6517 - EELEC = -21262.0982 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60300.5075 - Density = 0.9856 - DV/DL = 27.4119 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 310.54 - SC_Etot= 6.4796 SC_EKtot= 6.4796 SC_EPtot = 0.0000 - SC_BOND= 2.7447 SC_ANGLE= 1.5425 SC_DIHED = 4.4882 - SC_14NB= 0.3209 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 304.24 PRESS = 0.0 - Etot = -15493.9129 EKtot = 3590.9067 EPtot = -19084.8197 - BOND = 30.7763 ANGLE = 15.0671 DIHED = 18.9153 - 1-4 NB = 16.0187 1-4 EEL = -636.5887 VDWAALS = 2845.2643 - EELEC = -21374.2726 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60136.6528 - Density = 0.9871 - DV/DL = 40.3697 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 303.92 PRESS = 0.0 - Etot = -15491.3890 EKtot = 3593.4307 EPtot = -19084.8197 - BOND = 30.7763 ANGLE = 15.0671 DIHED = 18.9153 - 1-4 NB = 16.0187 1-4 EEL = -636.5887 VDWAALS = 2845.2643 - EELEC = -21374.2726 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60136.6528 - Density = 0.9883 - DV/DL = 40.3697 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 164.74 - SC_Etot= 3.4373 SC_EKtot= 3.4373 SC_EPtot = 0.0000 - SC_BOND= 1.3501 SC_ANGLE= 2.5117 SC_DIHED = 4.4850 - SC_14NB= 0.2732 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 295.07 PRESS = 0.0 - Etot = -15460.5061 EKtot = 3482.6343 EPtot = -18943.1403 - BOND = 22.1757 ANGLE = 15.1777 DIHED = 17.9355 - 1-4 NB = 17.3861 1-4 EEL = -638.0020 VDWAALS = 2837.6852 - EELEC = -21215.4986 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60639.7237 - Density = 0.9789 - DV/DL = 26.6787 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 294.94 PRESS = 0.0 - Etot = -15455.7815 EKtot = 3487.3589 EPtot = -18943.1403 - BOND = 22.1757 ANGLE = 15.1777 DIHED = 17.9355 - 1-4 NB = 17.3861 1-4 EEL = -638.0020 VDWAALS = 2837.6852 - EELEC = -21215.4986 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60639.7237 - Density = 0.9801 - DV/DL = 26.6787 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 299.36 - SC_Etot= 6.2463 SC_EKtot= 6.2463 SC_EPtot = 0.0000 - SC_BOND= 5.2193 SC_ANGLE= 2.4255 SC_DIHED = 4.3602 - SC_14NB= 0.6699 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 300.05 PRESS = 0.0 - Etot = -15459.8761 EKtot = 3541.4915 EPtot = -19001.3675 - BOND = 30.0208 ANGLE = 21.9119 DIHED = 14.6839 - 1-4 NB = 15.0115 1-4 EEL = -639.5013 VDWAALS = 2712.7762 - EELEC = -21156.2706 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59443.0710 - Density = 0.9986 - DV/DL = 59.7538 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 299.79 PRESS = 0.0 - Etot = -15456.6793 EKtot = 3544.6882 EPtot = -19001.3675 - BOND = 30.0208 ANGLE = 21.9119 DIHED = 14.6839 - 1-4 NB = 15.0115 1-4 EEL = -639.5013 VDWAALS = 2712.7762 - EELEC = -21156.2706 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59443.0710 - Density = 0.9998 - DV/DL = 59.7538 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 267.16 - SC_Etot= 5.5744 SC_EKtot= 5.5744 SC_EPtot = 0.0000 - SC_BOND= 3.1002 SC_ANGLE= 4.4476 SC_DIHED = 3.8269 - SC_14NB= 0.6672 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 296.61 PRESS = 0.0 - Etot = -15456.6151 EKtot = 3500.8992 EPtot = -18957.5143 - BOND = 24.1531 ANGLE = 21.9977 DIHED = 24.3435 - 1-4 NB = 15.3298 1-4 EEL = -637.2957 VDWAALS = 2805.8959 - EELEC = -21211.9385 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60011.7968 - Density = 0.9891 - DV/DL = 36.1756 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 296.63 PRESS = 0.0 - Etot = -15450.1805 EKtot = 3507.3337 EPtot = -18957.5143 - BOND = 24.1531 ANGLE = 21.9977 DIHED = 24.3435 - 1-4 NB = 15.3298 1-4 EEL = -637.2957 VDWAALS = 2805.8959 - EELEC = -21211.9385 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60011.7968 - Density = 0.9904 - DV/DL = 36.1756 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 342.50 - SC_Etot= 7.1465 SC_EKtot= 7.1465 SC_EPtot = 0.0000 - SC_BOND= 0.7640 SC_ANGLE= 2.8792 SC_DIHED = 3.4927 - SC_14NB= 0.4167 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 297.54 PRESS = 0.0 - Etot = -15486.0968 EKtot = 3511.7861 EPtot = -18997.8830 - BOND = 38.4452 ANGLE = 23.1543 DIHED = 17.1581 - 1-4 NB = 15.2917 1-4 EEL = -643.1344 VDWAALS = 2855.1297 - EELEC = -21303.9276 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59634.0073 - Density = 0.9954 - DV/DL = 31.1919 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 297.54 PRESS = 0.0 - Etot = -15479.8698 EKtot = 3518.0132 EPtot = -18997.8830 - BOND = 38.4452 ANGLE = 23.1543 DIHED = 17.1581 - 1-4 NB = 15.2917 1-4 EEL = -643.1344 VDWAALS = 2855.1297 - EELEC = -21303.9276 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59634.0073 - Density = 0.9966 - DV/DL = 31.1919 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 304.58 - SC_Etot= 6.3553 SC_EKtot= 6.3553 SC_EPtot = 0.0000 - SC_BOND= 2.8655 SC_ANGLE= 3.7807 SC_DIHED = 4.3842 - SC_14NB= 0.6855 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 298.86 PRESS = 0.0 - Etot = -15571.2559 EKtot = 3527.4341 EPtot = -19098.6900 - BOND = 28.2839 ANGLE = 21.9576 DIHED = 18.3327 - 1-4 NB = 13.6092 1-4 EEL = -639.0883 VDWAALS = 2865.3861 - EELEC = -21407.1711 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59593.7496 - Density = 0.9961 - DV/DL = 51.2034 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 298.66 PRESS = 0.0 - Etot = -15567.3497 EKtot = 3531.3403 EPtot = -19098.6900 - BOND = 28.2839 ANGLE = 21.9576 DIHED = 18.3327 - 1-4 NB = 13.6092 1-4 EEL = -639.0883 VDWAALS = 2865.3861 - EELEC = -21407.1711 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59593.7496 - Density = 0.9973 - DV/DL = 51.2034 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 202.70 - SC_Etot= 4.2295 SC_EKtot= 4.2295 SC_EPtot = 0.0000 - SC_BOND= 5.4833 SC_ANGLE= 2.5614 SC_DIHED = 3.7789 - SC_14NB= 0.1031 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 298.07 PRESS = 0.0 - Etot = -15605.7492 EKtot = 3518.0879 EPtot = -19123.8371 - BOND = 34.3713 ANGLE = 17.6594 DIHED = 13.6250 - 1-4 NB = 16.8824 1-4 EEL = -636.7811 VDWAALS = 2824.8527 - EELEC = -21394.4468 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59979.8068 - Density = 0.9897 - DV/DL = 43.1923 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 297.79 PRESS = 0.0 - Etot = -15602.8723 EKtot = 3520.9648 EPtot = -19123.8371 - BOND = 34.3713 ANGLE = 17.6594 DIHED = 13.6250 - 1-4 NB = 16.8824 1-4 EEL = -636.7811 VDWAALS = 2824.8527 - EELEC = -21394.4468 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59979.8068 - Density = 0.9909 - DV/DL = 43.1923 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 167.09 - SC_Etot= 3.4865 SC_EKtot= 3.4865 SC_EPtot = 0.0000 - SC_BOND= 2.1342 SC_ANGLE= 1.5520 SC_DIHED = 3.2480 - SC_14NB= 0.3118 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 293.73 PRESS = 0.0 - Etot = -15536.3850 EKtot = 3466.9036 EPtot = -19003.2885 - BOND = 24.0326 ANGLE = 18.5098 DIHED = 15.5689 - 1-4 NB = 15.8612 1-4 EEL = -639.4557 VDWAALS = 2754.8685 - EELEC = -21192.6739 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59978.2884 - Density = 0.9897 - DV/DL = 39.6238 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 293.92 PRESS = 0.0 - Etot = -15528.0520 EKtot = 3475.2366 EPtot = -19003.2885 - BOND = 24.0326 ANGLE = 18.5098 DIHED = 15.5689 - 1-4 NB = 15.8612 1-4 EEL = -639.4557 VDWAALS = 2754.8685 - EELEC = -21192.6739 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59978.2884 - Density = 0.9909 - DV/DL = 39.6238 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 436.28 - SC_Etot= 9.1032 SC_EKtot= 9.1032 SC_EPtot = 0.0000 - SC_BOND= 3.0547 SC_ANGLE= 2.7173 SC_DIHED = 5.2859 - SC_14NB= 0.1589 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 312.11 PRESS = 0.0 - Etot = -15354.5800 EKtot = 3683.7793 EPtot = -19038.3593 - BOND = 26.9765 ANGLE = 18.6972 DIHED = 16.9563 - 1-4 NB = 15.7107 1-4 EEL = -645.0137 VDWAALS = 2912.0991 - EELEC = -21383.7854 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59573.8113 - Density = 0.9964 - DV/DL = 52.0139 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 311.92 PRESS = 0.0 - Etot = -15350.2672 EKtot = 3688.0920 EPtot = -19038.3593 - BOND = 26.9765 ANGLE = 18.6972 DIHED = 16.9563 - 1-4 NB = 15.7107 1-4 EEL = -645.0137 VDWAALS = 2912.0991 - EELEC = -21383.7854 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59573.8113 - Density = 0.9976 - DV/DL = 52.0139 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 218.74 - SC_Etot= 4.5641 SC_EKtot= 4.5641 SC_EPtot = 0.0000 - SC_BOND= 2.2336 SC_ANGLE= 2.2568 SC_DIHED = 3.4043 - SC_14NB= 0.3471 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 302.46 PRESS = 0.0 - Etot = -15445.3505 EKtot = 3569.9221 EPtot = -19015.2726 - BOND = 29.3958 ANGLE = 20.6475 DIHED = 13.1447 - 1-4 NB = 14.8089 1-4 EEL = -642.0761 VDWAALS = 2746.2061 - EELEC = -21197.3994 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60234.1483 - Density = 0.9855 - DV/DL = 28.1159 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 302.33 PRESS = 0.0 - Etot = -15440.6029 EKtot = 3574.6697 EPtot = -19015.2726 - BOND = 29.3958 ANGLE = 20.6475 DIHED = 13.1447 - 1-4 NB = 14.8089 1-4 EEL = -642.0761 VDWAALS = 2746.2061 - EELEC = -21197.3994 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60234.1483 - Density = 0.9867 - DV/DL = 28.1159 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 249.68 - SC_Etot= 5.2096 SC_EKtot= 5.2096 SC_EPtot = 0.0000 - SC_BOND= 2.5460 SC_ANGLE= 2.3086 SC_DIHED = 4.4849 - SC_14NB= 0.3251 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 298.66 PRESS = 0.0 - Etot = -15450.7583 EKtot = 3525.1204 EPtot = -18975.8787 - BOND = 28.2044 ANGLE = 20.1940 DIHED = 13.3968 - 1-4 NB = 14.4721 1-4 EEL = -635.4980 VDWAALS = 2603.2800 - EELEC = -21019.9280 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61140.7664 - Density = 0.9709 - DV/DL = 45.0738 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 298.59 PRESS = 0.0 - Etot = -15445.4194 EKtot = 3530.4592 EPtot = -18975.8787 - BOND = 28.2044 ANGLE = 20.1940 DIHED = 13.3968 - 1-4 NB = 14.4721 1-4 EEL = -635.4980 VDWAALS = 2603.2800 - EELEC = -21019.9280 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61140.7664 - Density = 0.9721 - DV/DL = 45.0738 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 306.43 - SC_Etot= 6.3938 SC_EKtot= 6.3938 SC_EPtot = 0.0000 - SC_BOND= 5.3900 SC_ANGLE= 1.3239 SC_DIHED = 3.8563 - SC_14NB= 0.8423 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 300.15 PRESS = 0.0 - Etot = -15397.2870 EKtot = 3542.6318 EPtot = -18939.9189 - BOND = 30.8205 ANGLE = 18.2741 DIHED = 21.1127 - 1-4 NB = 15.6108 1-4 EEL = -639.1602 VDWAALS = 2810.8652 - EELEC = -21197.4419 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60734.0219 - Density = 0.9774 - DV/DL = 35.9051 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 300.31 PRESS = 0.0 - Etot = -15389.1332 EKtot = 3550.7856 EPtot = -18939.9189 - BOND = 30.8205 ANGLE = 18.2741 DIHED = 21.1127 - 1-4 NB = 15.6108 1-4 EEL = -639.1602 VDWAALS = 2810.8652 - EELEC = -21197.4419 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60734.0219 - Density = 0.9786 - DV/DL = 35.9051 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 408.60 - SC_Etot= 8.5256 SC_EKtot= 8.5256 SC_EPtot = 0.0000 - SC_BOND= 4.0276 SC_ANGLE= 1.3780 SC_DIHED = 3.5310 - SC_14NB= 0.2047 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 298.31 PRESS = 0.0 - Etot = -15497.6238 EKtot = 3520.9354 EPtot = -19018.5592 - BOND = 28.8411 ANGLE = 19.8145 DIHED = 17.1287 - 1-4 NB = 15.1645 1-4 EEL = -639.7235 VDWAALS = 2782.5511 - EELEC = -21242.3356 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60084.8238 - Density = 0.9880 - DV/DL = 34.4827 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.86 PRESS = 0.0 - Etot = 79.3796 EKtot = 45.5480 EPtot = 65.9976 - BOND = 3.7963 ANGLE = 3.4790 DIHED = 3.2357 - 1-4 NB = 1.4218 1-4 EEL = 4.2984 VDWAALS = 67.7742 - EELEC = 107.2902 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 422.3683 - Density = 0.0070 - DV/DL = 11.3687 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 298.23 PRESS = 0.0 - Etot = -15492.3008 EKtot = 3526.2584 EPtot = -19018.5592 - BOND = 28.8411 ANGLE = 19.8145 DIHED = 17.1287 - 1-4 NB = 15.1645 1-4 EEL = -639.7235 VDWAALS = 2782.5511 - EELEC = -21242.3356 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60084.8238 - Density = 0.9892 - DV/DL = 34.4827 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 290.67 - SC_Etot= 15.7856 SC_EKtot= 6.0649 SC_EPtot = 9.7207 - SC_BOND= 2.6626 SC_ANGLE= 2.8809 SC_DIHED = 3.9112 - SC_14NB= 0.3650 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.85 PRESS = 0.0 - Etot = 79.3970 EKtot = 45.5798 EPtot = 65.9976 - BOND = 3.7963 ANGLE = 3.4790 DIHED = 3.2357 - 1-4 NB = 1.4218 1-4 EEL = 4.2984 VDWAALS = 67.7742 - EELEC = 107.2902 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 422.3683 - Density = 0.0070 - DV/DL = 11.3687 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 86.78 - SC_Etot= 2.8235 SC_EKtot= 1.8107 SC_EPtot = 2.2859 - SC_BOND= 1.4071 SC_ANGLE= 1.2330 SC_DIHED = 0.9342 - SC_14NB= 0.2448 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.85 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 34.1395 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3357 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 34.1395 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 291.69 PRESS = 0.0 - Etot = -15475.5943 EKtot = 3442.8450 EPtot = -18918.4392 - BOND = 26.4219 ANGLE = 15.2605 DIHED = 17.1706 - 1-4 NB = 16.3474 1-4 EEL = -642.8370 VDWAALS = 2782.1476 - EELEC = -21132.9502 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61099.3676 - Density = 0.9715 - DV/DL = 40.4253 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 291.68 PRESS = 0.0 - Etot = -15469.6328 EKtot = 3448.8064 EPtot = -18918.4392 - BOND = 26.4219 ANGLE = 15.2605 DIHED = 17.1706 - 1-4 NB = 16.3474 1-4 EEL = -642.8370 VDWAALS = 2782.1476 - EELEC = -21132.9502 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61099.3676 - Density = 0.9727 - DV/DL = 40.4253 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 335.95 - SC_Etot= 7.0097 SC_EKtot= 7.0097 SC_EPtot = 0.0000 - SC_BOND= 4.0839 SC_ANGLE= 1.6721 SC_DIHED = 6.1882 - SC_14NB= 0.3579 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 297.45 PRESS = 0.0 - Etot = -15322.6581 EKtot = 3510.8008 EPtot = -18833.4589 - BOND = 28.9593 ANGLE = 21.1986 DIHED = 19.3592 - 1-4 NB = 17.8561 1-4 EEL = -646.1856 VDWAALS = 2647.4140 - EELEC = -20922.0606 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61124.4940 - Density = 0.9711 - DV/DL = 29.9863 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 297.36 PRESS = 0.0 - Etot = -15317.5128 EKtot = 3515.9460 EPtot = -18833.4589 - BOND = 28.9593 ANGLE = 21.1986 DIHED = 19.3592 - 1-4 NB = 17.8561 1-4 EEL = -646.1856 VDWAALS = 2647.4140 - EELEC = -20922.0606 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61124.4940 - Density = 0.9723 - DV/DL = 29.9863 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 276.23 - SC_Etot= 5.7638 SC_EKtot= 5.7638 SC_EPtot = 0.0000 - SC_BOND= 3.2594 SC_ANGLE= 2.7988 SC_DIHED = 3.1817 - SC_14NB= 0.0658 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 294.60 PRESS = 0.0 - Etot = -15657.2572 EKtot = 3477.1162 EPtot = -19134.3734 - BOND = 33.7856 ANGLE = 16.6486 DIHED = 19.8708 - 1-4 NB = 13.8476 1-4 EEL = -637.9494 VDWAALS = 2686.3467 - EELEC = -21266.9234 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60178.8747 - Density = 0.9864 - DV/DL = 39.8810 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 294.41 PRESS = 0.0 - Etot = -15653.3241 EKtot = 3481.0493 EPtot = -19134.3734 - BOND = 33.7856 ANGLE = 16.6486 DIHED = 19.8708 - 1-4 NB = 13.8476 1-4 EEL = -637.9494 VDWAALS = 2686.3467 - EELEC = -21266.9234 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60178.8747 - Density = 0.9876 - DV/DL = 39.8810 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 192.13 - SC_Etot= 4.0088 SC_EKtot= 4.0088 SC_EPtot = 0.0000 - SC_BOND= 3.3079 SC_ANGLE= 3.1694 SC_DIHED = 3.5951 - SC_14NB= 0.4199 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 302.00 PRESS = 0.0 - Etot = -15358.6323 EKtot = 3564.5137 EPtot = -18923.1459 - BOND = 29.5735 ANGLE = 19.3077 DIHED = 14.2106 - 1-4 NB = 13.5696 1-4 EEL = -636.5233 VDWAALS = 2720.3463 - EELEC = -21083.6304 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60147.2252 - Density = 0.9869 - DV/DL = 52.3606 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 302.04 PRESS = 0.0 - Etot = -15351.8500 EKtot = 3571.2959 EPtot = -18923.1459 - BOND = 29.5735 ANGLE = 19.3077 DIHED = 14.2106 - 1-4 NB = 13.5696 1-4 EEL = -636.5233 VDWAALS = 2720.3463 - EELEC = -21083.6304 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60147.2252 - Density = 0.9881 - DV/DL = 52.3606 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 338.41 - SC_Etot= 7.0612 SC_EKtot= 7.0612 SC_EPtot = 0.0000 - SC_BOND= 4.9663 SC_ANGLE= 4.8025 SC_DIHED = 3.9337 - SC_14NB= 0.0569 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 303.44 PRESS = 0.0 - Etot = -15476.0957 EKtot = 3581.4629 EPtot = -19057.5586 - BOND = 29.7244 ANGLE = 25.3637 DIHED = 18.2586 - 1-4 NB = 12.2883 1-4 EEL = -638.6663 VDWAALS = 2855.4613 - EELEC = -21359.9886 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59865.7363 - Density = 0.9915 - DV/DL = 29.7705 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 303.40 PRESS = 0.0 - Etot = -15470.2783 EKtot = 3587.2803 EPtot = -19057.5586 - BOND = 29.7244 ANGLE = 25.3637 DIHED = 18.2586 - 1-4 NB = 12.2883 1-4 EEL = -638.6663 VDWAALS = 2855.4613 - EELEC = -21359.9886 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59865.7363 - Density = 0.9928 - DV/DL = 29.7705 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 295.04 - SC_Etot= 6.1562 SC_EKtot= 6.1562 SC_EPtot = 0.0000 - SC_BOND= 1.9086 SC_ANGLE= 2.1073 SC_DIHED = 3.4620 - SC_14NB= 0.3375 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 293.39 PRESS = 0.0 - Etot = -15580.2813 EKtot = 3462.8950 EPtot = -19043.1763 - BOND = 25.8636 ANGLE = 20.4630 DIHED = 24.0418 - 1-4 NB = 12.5104 1-4 EEL = -635.2562 VDWAALS = 2788.0872 - EELEC = -21278.8860 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59744.9257 - Density = 0.9936 - DV/DL = 48.1868 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 293.34 PRESS = 0.0 - Etot = -15574.7886 EKtot = 3468.3877 EPtot = -19043.1763 - BOND = 25.8636 ANGLE = 20.4630 DIHED = 24.0418 - 1-4 NB = 12.5104 1-4 EEL = -635.2562 VDWAALS = 2788.0872 - EELEC = -21278.8860 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59744.9257 - Density = 0.9948 - DV/DL = 48.1868 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 281.64 - SC_Etot= 5.8765 SC_EKtot= 5.8765 SC_EPtot = 0.0000 - SC_BOND= 6.3101 SC_ANGLE= 2.4466 SC_DIHED = 7.4821 - SC_14NB= 0.3325 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 298.78 PRESS = 0.0 - Etot = -15513.9761 EKtot = 3526.4617 EPtot = -19040.4378 - BOND = 28.0537 ANGLE = 21.9171 DIHED = 13.4439 - 1-4 NB = 14.8878 1-4 EEL = -643.9082 VDWAALS = 2721.4053 - EELEC = -21196.2373 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59576.4917 - Density = 0.9964 - DV/DL = 34.5317 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 298.78 PRESS = 0.0 - Etot = -15507.7750 EKtot = 3532.6628 EPtot = -19040.4378 - BOND = 28.0537 ANGLE = 21.9171 DIHED = 13.4439 - 1-4 NB = 14.8878 1-4 EEL = -643.9082 VDWAALS = 2721.4053 - EELEC = -21196.2373 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59576.4917 - Density = 0.9976 - DV/DL = 34.5317 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 316.23 - SC_Etot= 6.5983 SC_EKtot= 6.5983 SC_EPtot = 0.0000 - SC_BOND= 4.3204 SC_ANGLE= 3.4550 SC_DIHED = 4.1226 - SC_14NB= 0.3109 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 295.65 PRESS = 0.0 - Etot = -15500.7328 EKtot = 3489.5308 EPtot = -18990.2635 - BOND = 34.3435 ANGLE = 21.9424 DIHED = 19.3925 - 1-4 NB = 16.3062 1-4 EEL = -638.7935 VDWAALS = 2719.2113 - EELEC = -21162.6659 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60002.0101 - Density = 0.9893 - DV/DL = 36.2176 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 295.59 PRESS = 0.0 - Etot = -15495.3138 EKtot = 3494.9497 EPtot = -18990.2635 - BOND = 34.3435 ANGLE = 21.9424 DIHED = 19.3925 - 1-4 NB = 16.3062 1-4 EEL = -638.7935 VDWAALS = 2719.2113 - EELEC = -21162.6659 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60002.0101 - Density = 0.9905 - DV/DL = 36.2176 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 347.75 - SC_Etot= 7.2560 SC_EKtot= 7.2560 SC_EPtot = 0.0000 - SC_BOND= 2.1134 SC_ANGLE= 3.1088 SC_DIHED = 5.5126 - SC_14NB= 0.2504 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 297.37 PRESS = 0.0 - Etot = -15448.4806 EKtot = 3509.8943 EPtot = -18958.3749 - BOND = 29.7135 ANGLE = 26.8270 DIHED = 16.9382 - 1-4 NB = 13.4996 1-4 EEL = -634.9607 VDWAALS = 2610.6037 - EELEC = -21020.9962 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60427.7130 - Density = 0.9823 - DV/DL = 35.9026 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 297.35 PRESS = 0.0 - Etot = -15442.5929 EKtot = 3515.7820 EPtot = -18958.3749 - BOND = 29.7135 ANGLE = 26.8270 DIHED = 16.9382 - 1-4 NB = 13.4996 1-4 EEL = -634.9607 VDWAALS = 2610.6037 - EELEC = -21020.9962 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60427.7130 - Density = 0.9835 - DV/DL = 35.9026 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 303.38 - SC_Etot= 6.3302 SC_EKtot= 6.3302 SC_EPtot = 0.0000 - SC_BOND= 2.3366 SC_ANGLE= 6.4543 SC_DIHED = 2.7638 - SC_14NB= 0.2632 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 298.90 PRESS = 0.0 - Etot = -15451.6785 EKtot = 3527.8354 EPtot = -18979.5139 - BOND = 40.6465 ANGLE = 12.5094 DIHED = 18.4759 - 1-4 NB = 17.0056 1-4 EEL = -647.9952 VDWAALS = 2740.7131 - EELEC = -21160.8691 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59914.4495 - Density = 0.9907 - DV/DL = 57.0620 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 298.88 PRESS = 0.0 - Etot = -15445.6282 EKtot = 3533.8857 EPtot = -18979.5139 - BOND = 40.6465 ANGLE = 12.5094 DIHED = 18.4759 - 1-4 NB = 17.0056 1-4 EEL = -647.9952 VDWAALS = 2740.7131 - EELEC = -21160.8691 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59914.4495 - Density = 0.9920 - DV/DL = 57.0620 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 294.94 - SC_Etot= 6.1541 SC_EKtot= 6.1541 SC_EPtot = 0.0000 - SC_BOND= 3.3554 SC_ANGLE= 2.7902 SC_DIHED = 4.0046 - SC_14NB= 0.2024 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 298.31 PRESS = 0.0 - Etot = -15611.4849 EKtot = 3520.9077 EPtot = -19132.3926 - BOND = 24.3033 ANGLE = 26.6814 DIHED = 20.1321 - 1-4 NB = 14.0686 1-4 EEL = -637.2190 VDWAALS = 2857.5729 - EELEC = -21437.9321 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59408.2672 - Density = 0.9992 - DV/DL = 32.7680 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 298.05 PRESS = 0.0 - Etot = -15608.3502 EKtot = 3524.0425 EPtot = -19132.3926 - BOND = 24.3033 ANGLE = 26.6814 DIHED = 20.1321 - 1-4 NB = 14.0686 1-4 EEL = -637.2190 VDWAALS = 2857.5729 - EELEC = -21437.9321 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59408.2672 - Density = 1.0004 - DV/DL = 32.7680 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 219.08 - SC_Etot= 4.5713 SC_EKtot= 4.5713 SC_EPtot = 0.0000 - SC_BOND= 5.0976 SC_ANGLE= 2.7516 SC_DIHED = 4.5441 - SC_14NB= 0.3522 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 296.20 PRESS = 0.0 - Etot = -15547.4410 EKtot = 3496.0801 EPtot = -19043.5211 - BOND = 26.3437 ANGLE = 19.8326 DIHED = 19.9141 - 1-4 NB = 16.0857 1-4 EEL = -640.6915 VDWAALS = 2826.9988 - EELEC = -21312.0046 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60135.1779 - Density = 0.9871 - DV/DL = 61.0399 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 296.33 PRESS = 0.0 - Etot = -15539.7643 EKtot = 3503.7568 EPtot = -19043.5211 - BOND = 26.3437 ANGLE = 19.8326 DIHED = 19.9141 - 1-4 NB = 16.0857 1-4 EEL = -640.6915 VDWAALS = 2826.9988 - EELEC = -21312.0046 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60135.1779 - Density = 0.9883 - DV/DL = 61.0399 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 389.07 - SC_Etot= 8.1181 SC_EKtot= 8.1181 SC_EPtot = 0.0000 - SC_BOND= 0.5443 SC_ANGLE= 0.6056 SC_DIHED = 6.9643 - SC_14NB= 0.2072 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 295.39 PRESS = 0.0 - Etot = -15614.0272 EKtot = 3486.4932 EPtot = -19100.5204 - BOND = 29.6516 ANGLE = 25.1195 DIHED = 16.5773 - 1-4 NB = 12.6066 1-4 EEL = -632.3955 VDWAALS = 2868.6787 - EELEC = -21420.7586 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60116.9736 - Density = 0.9874 - DV/DL = 23.9368 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 295.05 PRESS = 0.0 - Etot = -15611.9061 EKtot = 3488.6143 EPtot = -19100.5204 - BOND = 29.6516 ANGLE = 25.1195 DIHED = 16.5773 - 1-4 NB = 12.6066 1-4 EEL = -632.3955 VDWAALS = 2868.6787 - EELEC = -21420.7586 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60116.9736 - Density = 0.9886 - DV/DL = 23.9368 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 176.34 - SC_Etot= 3.6795 SC_EKtot= 3.6795 SC_EPtot = 0.0000 - SC_BOND= 1.9624 SC_ANGLE= 3.3355 SC_DIHED = 5.9358 - SC_14NB= 0.5483 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 296.60 PRESS = 0.0 - Etot = -15449.5719 EKtot = 3500.7048 EPtot = -18950.2767 - BOND = 33.2523 ANGLE = 22.0073 DIHED = 13.0728 - 1-4 NB = 14.8564 1-4 EEL = -639.9667 VDWAALS = 2838.5838 - EELEC = -21232.0826 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60208.0595 - Density = 0.9859 - DV/DL = 41.3260 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 296.63 PRESS = 0.0 - Etot = -15443.0375 EKtot = 3507.2393 EPtot = -18950.2767 - BOND = 33.2523 ANGLE = 22.0073 DIHED = 13.0728 - 1-4 NB = 14.8564 1-4 EEL = -639.9667 VDWAALS = 2838.5838 - EELEC = -21232.0826 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60208.0595 - Density = 0.9871 - DV/DL = 41.3260 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 316.18 - SC_Etot= 6.5972 SC_EKtot= 6.5972 SC_EPtot = 0.0000 - SC_BOND= 2.8384 SC_ANGLE= 1.2128 SC_DIHED = 3.1824 - SC_14NB= 0.2109 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 298.70 PRESS = 0.0 - Etot = -15435.2983 EKtot = 3525.5283 EPtot = -18960.8266 - BOND = 29.7872 ANGLE = 16.3288 DIHED = 18.8691 - 1-4 NB = 15.3214 1-4 EEL = -631.7971 VDWAALS = 2868.2999 - EELEC = -21277.6358 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59908.0789 - Density = 0.9908 - DV/DL = 28.3077 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 298.32 PRESS = 0.0 - Etot = -15433.5215 EKtot = 3527.3052 EPtot = -18960.8266 - BOND = 29.7872 ANGLE = 16.3288 DIHED = 18.8691 - 1-4 NB = 15.3214 1-4 EEL = -631.7971 VDWAALS = 2868.2999 - EELEC = -21277.6358 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59908.0789 - Density = 0.9921 - DV/DL = 28.3077 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 117.25 - SC_Etot= 2.4464 SC_EKtot= 2.4464 SC_EPtot = 0.0000 - SC_BOND= 3.5898 SC_ANGLE= 0.8687 SC_DIHED = 5.7310 - SC_14NB= 0.2805 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 302.62 PRESS = 0.0 - Etot = -15473.1503 EKtot = 3571.8040 EPtot = -19044.9542 - BOND = 26.5597 ANGLE = 17.2562 DIHED = 18.3183 - 1-4 NB = 15.3835 1-4 EEL = -643.2089 VDWAALS = 2859.0459 - EELEC = -21338.3090 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59708.1092 - Density = 0.9942 - DV/DL = 37.9463 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 302.48 PRESS = 0.0 - Etot = -15468.4442 EKtot = 3576.5100 EPtot = -19044.9542 - BOND = 26.5597 ANGLE = 17.2562 DIHED = 18.3183 - 1-4 NB = 15.3835 1-4 EEL = -643.2089 VDWAALS = 2859.0459 - EELEC = -21338.3090 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59708.1092 - Density = 0.9954 - DV/DL = 37.9463 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 231.23 - SC_Etot= 4.8246 SC_EKtot= 4.8246 SC_EPtot = 0.0000 - SC_BOND= 2.4742 SC_ANGLE= 2.6257 SC_DIHED = 2.8373 - SC_14NB= 0.2944 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 300.57 PRESS = 0.0 - Etot = -15360.5252 EKtot = 3547.5771 EPtot = -18908.1024 - BOND = 26.3550 ANGLE = 17.3006 DIHED = 11.1914 - 1-4 NB = 13.9214 1-4 EEL = -630.5223 VDWAALS = 2786.9242 - EELEC = -21133.2727 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59872.8521 - Density = 0.9914 - DV/DL = 40.1368 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 300.29 PRESS = 0.0 - Etot = -15357.5540 EKtot = 3550.5483 EPtot = -18908.1024 - BOND = 26.3550 ANGLE = 17.3006 DIHED = 11.1914 - 1-4 NB = 13.9214 1-4 EEL = -630.5223 VDWAALS = 2786.9242 - EELEC = -21133.2727 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59872.8521 - Density = 0.9927 - DV/DL = 40.1368 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 151.57 - SC_Etot= 3.1625 SC_EKtot= 3.1625 SC_EPtot = 0.0000 - SC_BOND= 1.2396 SC_ANGLE= 3.2256 SC_DIHED = 3.6268 - SC_14NB= 0.2445 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 300.15 PRESS = 0.0 - Etot = -15546.4234 EKtot = 3542.5957 EPtot = -19089.0191 - BOND = 24.9889 ANGLE = 16.3380 DIHED = 16.8672 - 1-4 NB = 14.6868 1-4 EEL = -639.3861 VDWAALS = 2754.0805 - EELEC = -21276.5943 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59911.3786 - Density = 0.9908 - DV/DL = 13.6392 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 300.25 PRESS = 0.0 - Etot = -15538.9063 EKtot = 3550.1128 EPtot = -19089.0191 - BOND = 24.9889 ANGLE = 16.3380 DIHED = 16.8672 - 1-4 NB = 14.6868 1-4 EEL = -639.3861 VDWAALS = 2754.0805 - EELEC = -21276.5943 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59911.3786 - Density = 0.9920 - DV/DL = 13.6392 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 398.52 - SC_Etot= 8.3152 SC_EKtot= 8.3152 SC_EPtot = 0.0000 - SC_BOND= 1.0454 SC_ANGLE= 3.2426 SC_DIHED = 3.2486 - SC_14NB= 0.4085 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 306.74 PRESS = 0.0 - Etot = -15388.1152 EKtot = 3620.4578 EPtot = -19008.5730 - BOND = 31.2226 ANGLE = 19.5723 DIHED = 14.7588 - 1-4 NB = 15.3831 1-4 EEL = -638.7722 VDWAALS = 2777.8816 - EELEC = -21228.6191 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59888.6183 - Density = 0.9912 - DV/DL = 53.9282 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 306.37 PRESS = 0.0 - Etot = -15386.1313 EKtot = 3622.4417 EPtot = -19008.5730 - BOND = 31.2226 ANGLE = 19.5723 DIHED = 14.7588 - 1-4 NB = 15.3831 1-4 EEL = -638.7722 VDWAALS = 2777.8816 - EELEC = -21228.6191 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59888.6183 - Density = 0.9924 - DV/DL = 53.9282 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 143.79 - SC_Etot= 3.0003 SC_EKtot= 3.0003 SC_EPtot = 0.0000 - SC_BOND= 2.0037 SC_ANGLE= 4.4201 SC_DIHED = 3.0151 - SC_14NB= 0.3976 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 299.14 PRESS = 0.0 - Etot = -15468.3921 EKtot = 3530.7058 EPtot = -18999.0979 - BOND = 26.5246 ANGLE = 20.7091 DIHED = 15.0135 - 1-4 NB = 16.3431 1-4 EEL = -643.2556 VDWAALS = 2705.0650 - EELEC = -21139.4976 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59747.3012 - Density = 0.9935 - DV/DL = 13.2223 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 299.09 PRESS = 0.0 - Etot = -15462.7480 EKtot = 3536.3499 EPtot = -18999.0979 - BOND = 26.5246 ANGLE = 20.7091 DIHED = 15.0135 - 1-4 NB = 16.3431 1-4 EEL = -643.2556 VDWAALS = 2705.0650 - EELEC = -21139.4976 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59747.3012 - Density = 0.9947 - DV/DL = 13.2223 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 281.41 - SC_Etot= 5.8718 SC_EKtot= 5.8718 SC_EPtot = 0.0000 - SC_BOND= 1.8493 SC_ANGLE= 0.9417 SC_DIHED = 3.4897 - SC_14NB= 0.2440 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 297.24 PRESS = 0.0 - Etot = -15425.2512 EKtot = 3508.3467 EPtot = -18933.5979 - BOND = 26.9897 ANGLE = 22.0859 DIHED = 16.5036 - 1-4 NB = 14.3693 1-4 EEL = -633.9120 VDWAALS = 2662.1350 - EELEC = -21041.7696 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59556.0281 - Density = 0.9967 - DV/DL = 35.3266 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 297.32 PRESS = 0.0 - Etot = -15418.1140 EKtot = 3515.4839 EPtot = -18933.5979 - BOND = 26.9897 ANGLE = 22.0859 DIHED = 16.5036 - 1-4 NB = 14.3693 1-4 EEL = -633.9120 VDWAALS = 2662.1350 - EELEC = -21041.7696 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59556.0281 - Density = 0.9979 - DV/DL = 35.3266 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 409.17 - SC_Etot= 8.5376 SC_EKtot= 8.5376 SC_EPtot = 0.0000 - SC_BOND= 6.4788 SC_ANGLE= 2.2984 SC_DIHED = 4.2162 - SC_14NB= -0.0112 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 303.80 PRESS = 0.0 - Etot = -15514.8482 EKtot = 3585.7378 EPtot = -19100.5860 - BOND = 32.8309 ANGLE = 14.0509 DIHED = 19.0657 - 1-4 NB = 17.0594 1-4 EEL = -647.2603 VDWAALS = 2819.4218 - EELEC = -21355.7544 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59671.1083 - Density = 0.9948 - DV/DL = 3.3047 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 303.82 PRESS = 0.0 - Etot = -15508.3145 EKtot = 3592.2715 EPtot = -19100.5860 - BOND = 32.8309 ANGLE = 14.0509 DIHED = 19.0657 - 1-4 NB = 17.0594 1-4 EEL = -647.2603 VDWAALS = 2819.4218 - EELEC = -21355.7544 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59671.1083 - Density = 0.9960 - DV/DL = 3.3047 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 328.90 - SC_Etot= 6.8627 SC_EKtot= 6.8627 SC_EPtot = 0.0000 - SC_BOND= 1.9016 SC_ANGLE= 3.8452 SC_DIHED = 5.3353 - SC_14NB= 0.4515 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 293.72 PRESS = 0.0 - Etot = -15627.8782 EKtot = 3466.7632 EPtot = -19094.6414 - BOND = 23.1690 ANGLE = 16.6785 DIHED = 20.9063 - 1-4 NB = 15.3796 1-4 EEL = -631.4881 VDWAALS = 2784.6525 - EELEC = -21323.9393 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59599.2318 - Density = 0.9960 - DV/DL = 40.7008 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 293.79 PRESS = 0.0 - Etot = -15620.9722 EKtot = 3473.6692 EPtot = -19094.6414 - BOND = 23.1690 ANGLE = 16.6785 DIHED = 20.9063 - 1-4 NB = 15.3796 1-4 EEL = -631.4881 VDWAALS = 2784.6525 - EELEC = -21323.9393 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59599.2318 - Density = 0.9972 - DV/DL = 40.7008 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 351.81 - SC_Etot= 7.3407 SC_EKtot= 7.3407 SC_EPtot = 0.0000 - SC_BOND= 2.7925 SC_ANGLE= 3.1318 SC_DIHED = 4.6268 - SC_14NB= 0.1184 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 298.23 PRESS = 0.0 - Etot = -15472.9241 EKtot = 3520.0171 EPtot = -18992.9412 - BOND = 28.3023 ANGLE = 25.1379 DIHED = 15.8033 - 1-4 NB = 16.9954 1-4 EEL = -642.9759 VDWAALS = 2682.2103 - EELEC = -21118.4144 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60035.7095 - Density = 0.9887 - DV/DL = 26.8490 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 298.13 PRESS = 0.0 - Etot = -15467.8743 EKtot = 3525.0669 EPtot = -18992.9412 - BOND = 28.3023 ANGLE = 25.1379 DIHED = 15.8033 - 1-4 NB = 16.9954 1-4 EEL = -642.9759 VDWAALS = 2682.2103 - EELEC = -21118.4144 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60035.7095 - Density = 0.9900 - DV/DL = 26.8490 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 253.50 - SC_Etot= 5.2894 SC_EKtot= 5.2894 SC_EPtot = 0.0000 - SC_BOND= 4.2595 SC_ANGLE= 3.6662 SC_DIHED = 4.8793 - SC_14NB= 0.4774 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 295.90 PRESS = 0.0 - Etot = -15675.2982 EKtot = 3492.4880 EPtot = -19167.7863 - BOND = 28.7062 ANGLE = 13.7538 DIHED = 15.3840 - 1-4 NB = 14.8596 1-4 EEL = -641.2047 VDWAALS = 2761.7764 - EELEC = -21361.0616 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59427.4914 - Density = 0.9989 - DV/DL = 28.8537 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 295.89 PRESS = 0.0 - Etot = -15669.3014 EKtot = 3498.4849 EPtot = -19167.7863 - BOND = 28.7062 ANGLE = 13.7538 DIHED = 15.3840 - 1-4 NB = 14.8596 1-4 EEL = -641.2047 VDWAALS = 2761.7764 - EELEC = -21361.0616 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59427.4914 - Density = 1.0001 - DV/DL = 28.8537 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 302.33 - SC_Etot= 6.3083 SC_EKtot= 6.3083 SC_EPtot = 0.0000 - SC_BOND= 0.9766 SC_ANGLE= 1.1772 SC_DIHED = 4.0844 - SC_14NB= 0.5049 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 298.86 PRESS = 0.0 - Etot = -15560.3479 EKtot = 3527.4426 EPtot = -19087.7906 - BOND = 33.8017 ANGLE = 17.8251 DIHED = 15.0114 - 1-4 NB = 18.1619 1-4 EEL = -647.0665 VDWAALS = 2870.5395 - EELEC = -21396.0637 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59473.1653 - Density = 0.9981 - DV/DL = 32.9085 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 298.51 PRESS = 0.0 - Etot = -15558.2591 EKtot = 3529.5315 EPtot = -19087.7906 - BOND = 33.8017 ANGLE = 17.8251 DIHED = 15.0114 - 1-4 NB = 18.1619 1-4 EEL = -647.0665 VDWAALS = 2870.5395 - EELEC = -21396.0637 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59473.1653 - Density = 0.9993 - DV/DL = 32.9085 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 187.38 - SC_Etot= 3.9098 SC_EKtot= 3.9098 SC_EPtot = 0.0000 - SC_BOND= 3.0905 SC_ANGLE= 0.6858 SC_DIHED = 3.4539 - SC_14NB= 0.5870 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 297.58 PRESS = 0.0 - Etot = -15461.3479 EKtot = 3512.2654 EPtot = -18973.6133 - BOND = 37.0121 ANGLE = 27.7798 DIHED = 11.7634 - 1-4 NB = 12.8671 1-4 EEL = -636.1552 VDWAALS = 2734.9387 - EELEC = -21161.8192 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59917.3545 - Density = 0.9907 - DV/DL = 38.5144 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 298.05 PRESS = 0.0 - Etot = -15449.5105 EKtot = 3524.1028 EPtot = -18973.6133 - BOND = 37.0121 ANGLE = 27.7798 DIHED = 11.7634 - 1-4 NB = 12.8671 1-4 EEL = -636.1552 VDWAALS = 2734.9387 - EELEC = -21161.8192 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59917.3545 - Density = 0.9919 - DV/DL = 38.5144 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 569.66 - SC_Etot= 11.8862 SC_EKtot= 11.8862 SC_EPtot = 0.0000 - SC_BOND= 1.6160 SC_ANGLE= 2.6716 SC_DIHED = 6.8159 - SC_14NB= 1.2145 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 299.58 PRESS = 0.0 - Etot = -15545.1714 EKtot = 3535.9019 EPtot = -19081.0733 - BOND = 27.7214 ANGLE = 22.2522 DIHED = 15.1121 - 1-4 NB = 15.6848 1-4 EEL = -640.5919 VDWAALS = 2769.2182 - EELEC = -21290.4700 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59812.7470 - Density = 0.9924 - DV/DL = 22.2955 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 299.17 PRESS = 0.0 - Etot = -15543.7906 EKtot = 3537.2827 EPtot = -19081.0733 - BOND = 27.7214 ANGLE = 22.2522 DIHED = 15.1121 - 1-4 NB = 15.6848 1-4 EEL = -640.5919 VDWAALS = 2769.2182 - EELEC = -21290.4700 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59812.7470 - Density = 0.9936 - DV/DL = 22.2955 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 121.87 - SC_Etot= 2.5430 SC_EKtot= 2.5430 SC_EPtot = 0.0000 - SC_BOND= 1.5386 SC_ANGLE= 2.3781 SC_DIHED = 3.1992 - SC_14NB= 0.2165 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 298.48 PRESS = 0.0 - Etot = -15507.8097 EKtot = 3522.9324 EPtot = -19030.7420 - BOND = 32.9621 ANGLE = 19.2425 DIHED = 20.5141 - 1-4 NB = 15.5419 1-4 EEL = -644.3999 VDWAALS = 2953.7029 - EELEC = -21428.3056 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59975.1010 - Density = 0.9897 - DV/DL = 34.1977 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 298.74 PRESS = 0.0 - Etot = -15498.4952 EKtot = 3532.2468 EPtot = -19030.7420 - BOND = 32.9621 ANGLE = 19.2425 DIHED = 20.5141 - 1-4 NB = 15.5419 1-4 EEL = -644.3999 VDWAALS = 2953.7029 - EELEC = -21428.3056 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59975.1010 - Density = 0.9910 - DV/DL = 34.1977 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 462.50 - SC_Etot= 9.6504 SC_EKtot= 9.6504 SC_EPtot = 0.0000 - SC_BOND= 1.7304 SC_ANGLE= 2.6631 SC_DIHED = 4.3159 - SC_14NB= 0.4027 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 300.37 PRESS = 0.0 - Etot = -15492.8981 EKtot = 3545.2151 EPtot = -19038.1132 - BOND = 25.1616 ANGLE = 21.8373 DIHED = 14.0993 - 1-4 NB = 13.2315 1-4 EEL = -635.5993 VDWAALS = 2788.8961 - EELEC = -21265.7397 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59926.6858 - Density = 0.9905 - DV/DL = 22.4707 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 299.97 PRESS = 0.0 - Etot = -15491.2892 EKtot = 3546.8240 EPtot = -19038.1132 - BOND = 25.1616 ANGLE = 21.8373 DIHED = 14.0993 - 1-4 NB = 13.2315 1-4 EEL = -635.5993 VDWAALS = 2788.8961 - EELEC = -21265.7397 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59926.6858 - Density = 0.9918 - DV/DL = 22.4707 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 164.30 - SC_Etot= 3.4283 SC_EKtot= 3.4283 SC_EPtot = 0.0000 - SC_BOND= 1.4245 SC_ANGLE= 1.2675 SC_DIHED = 4.7975 - SC_14NB= 0.4802 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 305.95 PRESS = 0.0 - Etot = -15411.4227 EKtot = 3611.0542 EPtot = -19022.4769 - BOND = 30.6352 ANGLE = 14.3789 DIHED = 15.9488 - 1-4 NB = 17.4527 1-4 EEL = -646.0396 VDWAALS = 2836.0400 - EELEC = -21290.8928 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59979.3658 - Density = 0.9897 - DV/DL = 21.7309 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 305.86 PRESS = 0.0 - Etot = -15405.9993 EKtot = 3616.4775 EPtot = -19022.4769 - BOND = 30.6352 ANGLE = 14.3789 DIHED = 15.9488 - 1-4 NB = 17.4527 1-4 EEL = -646.0396 VDWAALS = 2836.0400 - EELEC = -21290.8928 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59979.3658 - Density = 0.9909 - DV/DL = 21.7309 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 341.18 - SC_Etot= 7.1189 SC_EKtot= 7.1189 SC_EPtot = 0.0000 - SC_BOND= 3.5677 SC_ANGLE= 3.8701 SC_DIHED = 2.9812 - SC_14NB= 0.2983 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 292.71 PRESS = 0.0 - Etot = -15608.5560 EKtot = 3454.7927 EPtot = -19063.3488 - BOND = 29.2119 ANGLE = 18.0649 DIHED = 12.6353 - 1-4 NB = 14.5911 1-4 EEL = -638.1283 VDWAALS = 2748.8928 - EELEC = -21248.6165 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60190.3640 - Density = 0.9862 - DV/DL = 37.8037 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 292.65 PRESS = 0.0 - Etot = -15603.1659 EKtot = 3460.1829 EPtot = -19063.3488 - BOND = 29.2119 ANGLE = 18.0649 DIHED = 12.6353 - 1-4 NB = 14.5911 1-4 EEL = -638.1283 VDWAALS = 2748.8928 - EELEC = -21248.6165 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60190.3640 - Density = 0.9874 - DV/DL = 37.8037 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 272.83 - SC_Etot= 5.6927 SC_EKtot= 5.6927 SC_EPtot = 0.0000 - SC_BOND= 4.7872 SC_ANGLE= 2.3763 SC_DIHED = 3.7522 - SC_14NB= 0.1118 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 297.92 PRESS = 0.0 - Etot = -15418.2706 EKtot = 3516.3401 EPtot = -18934.6107 - BOND = 32.0918 ANGLE = 17.5353 DIHED = 23.0399 - 1-4 NB = 13.9062 1-4 EEL = -650.3762 VDWAALS = 2730.0240 - EELEC = -21100.8317 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60132.0771 - Density = 0.9872 - DV/DL = 42.7578 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 298.01 PRESS = 0.0 - Etot = -15410.9574 EKtot = 3523.6533 EPtot = -18934.6107 - BOND = 32.0918 ANGLE = 17.5353 DIHED = 23.0399 - 1-4 NB = 13.9062 1-4 EEL = -650.3762 VDWAALS = 2730.0240 - EELEC = -21100.8317 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60132.0771 - Density = 0.9884 - DV/DL = 42.7578 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 372.98 - SC_Etot= 7.7824 SC_EKtot= 7.7824 SC_EPtot = 0.0000 - SC_BOND= 4.8711 SC_ANGLE= 1.5183 SC_DIHED = 3.6723 - SC_14NB= 0.2220 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 294.33 PRESS = 0.0 - Etot = -15570.7143 EKtot = 3473.9023 EPtot = -19044.6167 - BOND = 33.4310 ANGLE = 22.9667 DIHED = 18.2504 - 1-4 NB = 15.2814 1-4 EEL = -643.5458 VDWAALS = 2748.4719 - EELEC = -21239.4722 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59547.0160 - Density = 0.9969 - DV/DL = 40.6292 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 294.28 PRESS = 0.0 - Etot = -15565.0620 EKtot = 3479.5547 EPtot = -19044.6167 - BOND = 33.4310 ANGLE = 22.9667 DIHED = 18.2504 - 1-4 NB = 15.2814 1-4 EEL = -643.5458 VDWAALS = 2748.4719 - EELEC = -21239.4722 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59547.0160 - Density = 0.9981 - DV/DL = 40.6292 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 394.70 - SC_Etot= 8.2355 SC_EKtot= 8.2355 SC_EPtot = 0.0000 - SC_BOND= 1.3354 SC_ANGLE= 3.5755 SC_DIHED = 5.1256 - SC_14NB= -0.0288 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 292.98 PRESS = 0.0 - Etot = -15481.2084 EKtot = 3458.0151 EPtot = -18939.2235 - BOND = 30.5938 ANGLE = 15.9602 DIHED = 23.4493 - 1-4 NB = 17.5948 1-4 EEL = -645.4379 VDWAALS = 2711.7180 - EELEC = -21093.1018 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59858.9360 - Density = 0.9917 - DV/DL = 39.5139 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 292.97 PRESS = 0.0 - Etot = -15475.2435 EKtot = 3463.9800 EPtot = -18939.2235 - BOND = 30.5938 ANGLE = 15.9602 DIHED = 23.4493 - 1-4 NB = 17.5948 1-4 EEL = -645.4379 VDWAALS = 2711.7180 - EELEC = -21093.1018 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59858.9360 - Density = 0.9929 - DV/DL = 39.5139 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 305.33 - SC_Etot= 6.3709 SC_EKtot= 6.3709 SC_EPtot = 0.0000 - SC_BOND= 1.7017 SC_ANGLE= 2.3802 SC_DIHED = 4.0838 - SC_14NB= 0.4399 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 298.20 PRESS = 0.0 - Etot = -15569.1862 EKtot = 3519.6509 EPtot = -19088.8370 - BOND = 32.3923 ANGLE = 16.7898 DIHED = 20.7686 - 1-4 NB = 15.4495 1-4 EEL = -641.6121 VDWAALS = 2791.8994 - EELEC = -21324.5246 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59971.0761 - Density = 0.9898 - DV/DL = 21.4254 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 298.11 PRESS = 0.0 - Etot = -15564.0096 EKtot = 3524.8274 EPtot = -19088.8370 - BOND = 32.3923 ANGLE = 16.7898 DIHED = 20.7686 - 1-4 NB = 15.4495 1-4 EEL = -641.6121 VDWAALS = 2791.8994 - EELEC = -21324.5246 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59971.0761 - Density = 0.9910 - DV/DL = 21.4254 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 263.92 - SC_Etot= 5.5069 SC_EKtot= 5.5069 SC_EPtot = 0.0000 - SC_BOND= 1.4862 SC_ANGLE= 2.4973 SC_DIHED = 4.4069 - SC_14NB= 0.2032 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 301.42 PRESS = 0.0 - Etot = -15532.8193 EKtot = 3557.6167 EPtot = -19090.4360 - BOND = 27.2487 ANGLE = 23.6765 DIHED = 12.2142 - 1-4 NB = 13.8546 1-4 EEL = -636.2040 VDWAALS = 2824.6325 - EELEC = -21355.8584 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60523.1312 - Density = 0.9808 - DV/DL = 16.8624 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 301.35 PRESS = 0.0 - Etot = -15527.3916 EKtot = 3563.0444 EPtot = -19090.4360 - BOND = 27.2487 ANGLE = 23.6765 DIHED = 12.2142 - 1-4 NB = 13.8546 1-4 EEL = -636.2040 VDWAALS = 2824.6325 - EELEC = -21355.8584 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60523.1312 - Density = 0.9820 - DV/DL = 16.8624 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 283.89 - SC_Etot= 5.9235 SC_EKtot= 5.9235 SC_EPtot = 0.0000 - SC_BOND= 1.3994 SC_ANGLE= 1.2051 SC_DIHED = 3.7339 - SC_14NB= 0.6079 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 303.15 PRESS = 0.0 - Etot = -15373.8390 EKtot = 3578.0503 EPtot = -18951.8893 - BOND = 32.4220 ANGLE = 15.0741 DIHED = 12.2923 - 1-4 NB = 13.1278 1-4 EEL = -638.0200 VDWAALS = 2712.1156 - EELEC = -21098.9011 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60633.9949 - Density = 0.9790 - DV/DL = 38.7757 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 303.42 PRESS = 0.0 - Etot = -15364.2941 EKtot = 3587.5952 EPtot = -18951.8893 - BOND = 32.4220 ANGLE = 15.0741 DIHED = 12.2923 - 1-4 NB = 13.1278 1-4 EEL = -638.0200 VDWAALS = 2712.1156 - EELEC = -21098.9011 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60633.9949 - Density = 0.9802 - DV/DL = 38.7757 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 472.83 - SC_Etot= 9.8658 SC_EKtot= 9.8658 SC_EPtot = 0.0000 - SC_BOND= 4.1547 SC_ANGLE= 0.8705 SC_DIHED = 3.3321 - SC_14NB= 0.1866 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 293.67 PRESS = 0.0 - Etot = -15524.2026 EKtot = 3466.1082 EPtot = -18990.3108 - BOND = 27.6270 ANGLE = 20.9119 DIHED = 19.2049 - 1-4 NB = 13.2739 1-4 EEL = -632.5990 VDWAALS = 2649.2522 - EELEC = -21087.9817 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60842.7503 - Density = 0.9756 - DV/DL = 29.9421 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 293.55 PRESS = 0.0 - Etot = -15519.4858 EKtot = 3470.8250 EPtot = -18990.3108 - BOND = 27.6270 ANGLE = 20.9119 DIHED = 19.2049 - 1-4 NB = 13.2739 1-4 EEL = -632.5990 VDWAALS = 2649.2522 - EELEC = -21087.9817 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60842.7503 - Density = 0.9768 - DV/DL = 29.9421 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 241.92 - SC_Etot= 5.0478 SC_EKtot= 5.0478 SC_EPtot = 0.0000 - SC_BOND= 3.6935 SC_ANGLE= 2.4798 SC_DIHED = 3.3743 - SC_14NB= 0.2116 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 287.75 PRESS = 0.0 - Etot = -15476.5038 EKtot = 3396.3179 EPtot = -18872.8216 - BOND = 23.8559 ANGLE = 21.6745 DIHED = 16.1990 - 1-4 NB = 12.4011 1-4 EEL = -634.6780 VDWAALS = 2704.0756 - EELEC = -21016.3496 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60610.5251 - Density = 0.9794 - DV/DL = 30.0874 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 287.90 PRESS = 0.0 - Etot = -15468.7220 EKtot = 3404.0996 EPtot = -18872.8216 - BOND = 23.8559 ANGLE = 21.6745 DIHED = 16.1990 - 1-4 NB = 12.4011 1-4 EEL = -634.6780 VDWAALS = 2704.0756 - EELEC = -21016.3496 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60610.5251 - Density = 0.9806 - DV/DL = 30.0874 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 380.89 - SC_Etot= 7.9475 SC_EKtot= 7.9475 SC_EPtot = 0.0000 - SC_BOND= 1.7395 SC_ANGLE= 3.7774 SC_DIHED = 4.2592 - SC_14NB= 0.2658 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 299.30 PRESS = 0.0 - Etot = -15398.0147 EKtot = 3532.6040 EPtot = -18930.6187 - BOND = 26.6540 ANGLE = 24.1273 DIHED = 17.0269 - 1-4 NB = 13.3335 1-4 EEL = -639.1149 VDWAALS = 2829.7950 - EELEC = -21202.4406 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60351.0745 - Density = 0.9836 - DV/DL = 50.0594 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 299.24 PRESS = 0.0 - Etot = -15392.4654 EKtot = 3538.1533 EPtot = -18930.6187 - BOND = 26.6540 ANGLE = 24.1273 DIHED = 17.0269 - 1-4 NB = 13.3335 1-4 EEL = -639.1149 VDWAALS = 2829.7950 - EELEC = -21202.4406 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60351.0745 - Density = 0.9848 - DV/DL = 50.0594 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 295.33 - SC_Etot= 6.1622 SC_EKtot= 6.1622 SC_EPtot = 0.0000 - SC_BOND= 3.0698 SC_ANGLE= 3.8258 SC_DIHED = 4.3364 - SC_14NB= 0.4915 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 295.46 PRESS = 0.0 - Etot = -15528.1401 EKtot = 3487.2827 EPtot = -19015.4228 - BOND = 34.4244 ANGLE = 25.3393 DIHED = 19.0181 - 1-4 NB = 13.7970 1-4 EEL = -645.1143 VDWAALS = 2764.7753 - EELEC = -21227.6625 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60025.2768 - Density = 0.9889 - DV/DL = 34.2569 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 295.22 PRESS = 0.0 - Etot = -15524.8027 EKtot = 3490.6201 EPtot = -19015.4228 - BOND = 34.4244 ANGLE = 25.3393 DIHED = 19.0181 - 1-4 NB = 13.7970 1-4 EEL = -645.1143 VDWAALS = 2764.7753 - EELEC = -21227.6625 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60025.2768 - Density = 0.9901 - DV/DL = 34.2569 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 220.10 - SC_Etot= 4.5926 SC_EKtot= 4.5926 SC_EPtot = 0.0000 - SC_BOND= 2.9876 SC_ANGLE= 2.2281 SC_DIHED = 4.0194 - SC_14NB= 1.1270 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 302.93 PRESS = 0.0 - Etot = -15445.2657 EKtot = 3575.4675 EPtot = -19020.7332 - BOND = 27.4484 ANGLE = 18.0955 DIHED = 13.1300 - 1-4 NB = 15.4870 1-4 EEL = -633.1630 VDWAALS = 2819.9219 - EELEC = -21281.6530 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59956.8779 - Density = 0.9900 - DV/DL = 30.6846 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 302.78 PRESS = 0.0 - Etot = -15440.6720 EKtot = 3580.0613 EPtot = -19020.7332 - BOND = 27.4484 ANGLE = 18.0955 DIHED = 13.1300 - 1-4 NB = 15.4870 1-4 EEL = -633.1630 VDWAALS = 2819.9219 - EELEC = -21281.6530 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59956.8779 - Density = 0.9913 - DV/DL = 30.6846 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 244.77 - SC_Etot= 5.1072 SC_EKtot= 5.1072 SC_EPtot = 0.0000 - SC_BOND= 1.3963 SC_ANGLE= 4.3140 SC_DIHED = 5.1936 - SC_14NB= 0.4461 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 300.02 PRESS = 0.0 - Etot = -15474.8182 EKtot = 3541.0896 EPtot = -19015.9078 - BOND = 32.6515 ANGLE = 19.4038 DIHED = 15.3932 - 1-4 NB = 19.1658 1-4 EEL = -650.3323 VDWAALS = 2873.6944 - EELEC = -21325.8841 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59314.0228 - Density = 1.0008 - DV/DL = 34.3470 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 299.99 PRESS = 0.0 - Etot = -15468.8428 EKtot = 3547.0649 EPtot = -19015.9078 - BOND = 32.6515 ANGLE = 19.4038 DIHED = 15.3932 - 1-4 NB = 19.1658 1-4 EEL = -650.3323 VDWAALS = 2873.6944 - EELEC = -21325.8841 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59314.0228 - Density = 1.0020 - DV/DL = 34.3470 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 298.48 - SC_Etot= 6.2279 SC_EKtot= 6.2279 SC_EPtot = 0.0000 - SC_BOND= 2.4796 SC_ANGLE= 4.1484 SC_DIHED = 4.4444 - SC_14NB= 0.1513 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 298.88 PRESS = 0.0 - Etot = -15473.9545 EKtot = 3527.6140 EPtot = -19001.5686 - BOND = 28.7568 ANGLE = 26.2163 DIHED = 12.2033 - 1-4 NB = 13.7378 1-4 EEL = -637.5764 VDWAALS = 2736.8255 - EELEC = -21181.7317 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59435.9638 - Density = 0.9987 - DV/DL = 42.6146 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 298.69 PRESS = 0.0 - Etot = -15469.8918 EKtot = 3531.6768 EPtot = -19001.5686 - BOND = 28.7568 ANGLE = 26.2163 DIHED = 12.2033 - 1-4 NB = 13.7378 1-4 EEL = -637.5764 VDWAALS = 2736.8255 - EELEC = -21181.7317 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59435.9638 - Density = 0.9999 - DV/DL = 42.6146 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 234.57 - SC_Etot= 4.8944 SC_EKtot= 4.8944 SC_EPtot = 0.0000 - SC_BOND= 1.7052 SC_ANGLE= 5.4170 SC_DIHED = 3.1439 - SC_14NB= 0.4556 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 296.98 PRESS = 0.0 - Etot = -15550.4688 EKtot = 3505.1995 EPtot = -19055.6683 - BOND = 35.1889 ANGLE = 20.9948 DIHED = 17.8603 - 1-4 NB = 14.6533 1-4 EEL = -640.1258 VDWAALS = 2925.4012 - EELEC = -21429.6411 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59941.4867 - Density = 0.9903 - DV/DL = 21.1938 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 297.06 PRESS = 0.0 - Etot = -15543.3216 EKtot = 3512.3467 EPtot = -19055.6683 - BOND = 35.1889 ANGLE = 20.9948 DIHED = 17.8603 - 1-4 NB = 14.6533 1-4 EEL = -640.1258 VDWAALS = 2925.4012 - EELEC = -21429.6411 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59941.4867 - Density = 0.9915 - DV/DL = 21.1938 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 376.47 - SC_Etot= 7.8552 SC_EKtot= 7.8552 SC_EPtot = 0.0000 - SC_BOND= 3.1408 SC_ANGLE= 2.7223 SC_DIHED = 3.5690 - SC_14NB= 0.5412 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 294.45 PRESS = 0.0 - Etot = -15582.0029 EKtot = 3475.3381 EPtot = -19057.3411 - BOND = 29.2642 ANGLE = 22.0779 DIHED = 15.1738 - 1-4 NB = 12.6710 1-4 EEL = -636.7585 VDWAALS = 2944.2532 - EELEC = -21444.0228 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59469.6361 - Density = 0.9982 - DV/DL = 45.5465 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 294.70 PRESS = 0.0 - Etot = -15572.8687 EKtot = 3484.4724 EPtot = -19057.3411 - BOND = 29.2642 ANGLE = 22.0779 DIHED = 15.1738 - 1-4 NB = 12.6710 1-4 EEL = -636.7585 VDWAALS = 2944.2532 - EELEC = -21444.0228 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59469.6361 - Density = 0.9994 - DV/DL = 45.5465 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 474.88 - SC_Etot= 9.9086 SC_EKtot= 9.9086 SC_EPtot = 0.0000 - SC_BOND= 3.4962 SC_ANGLE= 3.7316 SC_DIHED = 3.0181 - SC_14NB= 0.2990 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 302.13 PRESS = 0.0 - Etot = -15537.9030 EKtot = 3566.0244 EPtot = -19103.9274 - BOND = 27.5043 ANGLE = 20.8824 DIHED = 13.6474 - 1-4 NB = 12.6087 1-4 EEL = -632.0288 VDWAALS = 2794.0556 - EELEC = -21340.5969 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59855.4322 - Density = 0.9917 - DV/DL = 25.5852 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 302.01 PRESS = 0.0 - Etot = -15532.9738 EKtot = 3570.9536 EPtot = -19103.9274 - BOND = 27.5043 ANGLE = 20.8824 DIHED = 13.6474 - 1-4 NB = 12.6087 1-4 EEL = -632.0288 VDWAALS = 2794.0556 - EELEC = -21340.5969 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59855.4322 - Density = 0.9929 - DV/DL = 25.5852 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 252.27 - SC_Etot= 5.2638 SC_EKtot= 5.2638 SC_EPtot = 0.0000 - SC_BOND= 3.3845 SC_ANGLE= 1.9155 SC_DIHED = 5.0283 - SC_14NB= 0.5527 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 294.84 PRESS = 0.0 - Etot = -15552.0385 EKtot = 3479.9771 EPtot = -19032.0155 - BOND = 22.8437 ANGLE = 15.9394 DIHED = 20.0739 - 1-4 NB = 14.0376 1-4 EEL = -639.2563 VDWAALS = 2685.6439 - EELEC = -21151.2978 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60021.0407 - Density = 0.9890 - DV/DL = 28.7563 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 294.74 PRESS = 0.0 - Etot = -15547.0690 EKtot = 3484.9465 EPtot = -19032.0155 - BOND = 22.8437 ANGLE = 15.9394 DIHED = 20.0739 - 1-4 NB = 14.0376 1-4 EEL = -639.2563 VDWAALS = 2685.6439 - EELEC = -21151.2978 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60021.0407 - Density = 0.9902 - DV/DL = 28.7563 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 262.35 - SC_Etot= 5.4740 SC_EKtot= 5.4740 SC_EPtot = 0.0000 - SC_BOND= 0.8726 SC_ANGLE= 1.2100 SC_DIHED = 3.5040 - SC_14NB= 0.2359 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 291.97 PRESS = 0.0 - Etot = -15599.8492 EKtot = 3446.0815 EPtot = -19045.9307 - BOND = 29.1635 ANGLE = 18.8841 DIHED = 26.5194 - 1-4 NB = 16.3933 1-4 EEL = -647.3118 VDWAALS = 2769.6305 - EELEC = -21259.2097 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59921.5923 - Density = 0.9906 - DV/DL = 20.4389 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 292.02 PRESS = 0.0 - Etot = -15593.1580 EKtot = 3452.7727 EPtot = -19045.9307 - BOND = 29.1635 ANGLE = 18.8841 DIHED = 26.5194 - 1-4 NB = 16.3933 1-4 EEL = -647.3118 VDWAALS = 2769.6305 - EELEC = -21259.2097 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59921.5923 - Density = 0.9918 - DV/DL = 20.4389 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 331.39 - SC_Etot= 6.9147 SC_EKtot= 6.9147 SC_EPtot = 0.0000 - SC_BOND= 2.7339 SC_ANGLE= 3.5017 SC_DIHED = 2.6521 - SC_14NB= 0.3828 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 298.35 PRESS = 0.0 - Etot = -15495.1078 EKtot = 3521.4607 EPtot = -19016.5685 - BOND = 28.8841 ANGLE = 20.3529 DIHED = 17.2633 - 1-4 NB = 14.9036 1-4 EEL = -639.5257 VDWAALS = 2785.6594 - EELEC = -21244.1060 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59998.9318 - Density = 0.9894 - DV/DL = 34.8737 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.70 PRESS = 0.0 - Etot = 74.9136 EKtot = 43.7067 EPtot = 64.9678 - BOND = 3.7277 ANGLE = 3.5574 DIHED = 3.5217 - 1-4 NB = 1.4873 1-4 EEL = 4.2886 VDWAALS = 68.2277 - EELEC = 106.4030 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 401.9624 - Density = 0.0066 - DV/DL = 11.2145 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 298.30 PRESS = 0.0 - Etot = -15489.5860 EKtot = 3526.9825 EPtot = -19016.5685 - BOND = 28.8841 ANGLE = 20.3529 DIHED = 17.2633 - 1-4 NB = 14.9036 1-4 EEL = -639.5257 VDWAALS = 2785.6594 - EELEC = -21244.1060 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59998.9318 - Density = 0.9906 - DV/DL = 34.8737 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 299.01 - SC_Etot= 16.1478 SC_EKtot= 6.2390 SC_EPtot = 9.9089 - SC_BOND= 2.7823 SC_ANGLE= 2.9429 SC_DIHED = 3.9135 - SC_14NB= 0.3700 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.70 PRESS = 0.0 - Etot = 74.9083 EKtot = 43.7164 EPtot = 64.9678 - BOND = 3.7277 ANGLE = 3.5574 DIHED = 3.5217 - 1-4 NB = 1.4873 1-4 EEL = 4.2886 VDWAALS = 68.2277 - EELEC = 106.4030 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 401.9624 - Density = 0.0066 - DV/DL = 11.2145 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 92.14 - SC_Etot= 3.0923 SC_EKtot= 1.9226 SC_EPtot = 2.4059 - SC_BOND= 1.4605 SC_ANGLE= 1.2717 SC_DIHED = 0.9139 - SC_14NB= 0.2434 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.70 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 34.5259 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3362 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 34.5259 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 293.28 PRESS = 0.0 - Etot = -15600.5662 EKtot = 3461.5620 EPtot = -19062.1282 - BOND = 35.5986 ANGLE = 17.2851 DIHED = 18.9536 - 1-4 NB = 15.3746 1-4 EEL = -637.3083 VDWAALS = 2754.7829 - EELEC = -21266.8147 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59672.9093 - Density = 0.9948 - DV/DL = 45.9217 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 293.26 PRESS = 0.0 - Etot = -15594.6584 EKtot = 3467.4697 EPtot = -19062.1282 - BOND = 35.5986 ANGLE = 17.2851 DIHED = 18.9536 - 1-4 NB = 15.3746 1-4 EEL = -637.3083 VDWAALS = 2754.7829 - EELEC = -21266.8147 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59672.9093 - Density = 0.9960 - DV/DL = 45.9217 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 315.77 - SC_Etot= 6.5887 SC_EKtot= 6.5887 SC_EPtot = 0.0000 - SC_BOND= 3.9376 SC_ANGLE= 2.1195 SC_DIHED = 3.4392 - SC_14NB= 0.0741 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 299.73 PRESS = 0.0 - Etot = -15614.9070 EKtot = 3537.7004 EPtot = -19152.6074 - BOND = 32.1427 ANGLE = 27.1488 DIHED = 12.5684 - 1-4 NB = 18.1735 1-4 EEL = -647.0950 VDWAALS = 2717.7188 - EELEC = -21313.2647 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59476.6806 - Density = 0.9980 - DV/DL = 34.1568 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 299.74 PRESS = 0.0 - Etot = -15608.5977 EKtot = 3544.0098 EPtot = -19152.6074 - BOND = 32.1427 ANGLE = 27.1488 DIHED = 12.5684 - 1-4 NB = 18.1735 1-4 EEL = -647.0950 VDWAALS = 2717.7188 - EELEC = -21313.2647 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59476.6806 - Density = 0.9993 - DV/DL = 34.1568 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 315.33 - SC_Etot= 6.5796 SC_EKtot= 6.5796 SC_EPtot = 0.0000 - SC_BOND= 2.2075 SC_ANGLE= 1.9046 SC_DIHED = 3.3998 - SC_14NB= 0.4780 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 296.99 PRESS = 0.0 - Etot = -15633.9369 EKtot = 3505.3792 EPtot = -19139.3160 - BOND = 26.3572 ANGLE = 20.8864 DIHED = 14.9101 - 1-4 NB = 14.7005 1-4 EEL = -637.8464 VDWAALS = 2858.4257 - EELEC = -21436.7496 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59505.7477 - Density = 0.9975 - DV/DL = 31.9068 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 296.85 PRESS = 0.0 - Etot = -15629.4432 EKtot = 3509.8728 EPtot = -19139.3160 - BOND = 26.3572 ANGLE = 20.8864 DIHED = 14.9101 - 1-4 NB = 14.7005 1-4 EEL = -637.8464 VDWAALS = 2858.4257 - EELEC = -21436.7496 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59505.7477 - Density = 0.9988 - DV/DL = 31.9068 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 336.60 - SC_Etot= 7.0234 SC_EKtot= 7.0234 SC_EPtot = 0.0000 - SC_BOND= 2.4096 SC_ANGLE= 3.6263 SC_DIHED = 5.6163 - SC_14NB= 0.9385 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 290.12 PRESS = 0.0 - Etot = -15616.4885 EKtot = 3424.2388 EPtot = -19040.7273 - BOND = 32.9570 ANGLE = 17.7144 DIHED = 13.0977 - 1-4 NB = 14.9021 1-4 EEL = -635.9531 VDWAALS = 2877.8409 - EELEC = -21361.2863 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59791.5156 - Density = 0.9928 - DV/DL = 52.8222 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 289.89 PRESS = 0.0 - Etot = -15613.1426 EKtot = 3427.5847 EPtot = -19040.7273 - BOND = 32.9570 ANGLE = 17.7144 DIHED = 13.0977 - 1-4 NB = 14.9021 1-4 EEL = -635.9531 VDWAALS = 2877.8409 - EELEC = -21361.2863 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59791.5156 - Density = 0.9940 - DV/DL = 52.8222 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 173.95 - SC_Etot= 3.6295 SC_EKtot= 3.6295 SC_EPtot = 0.0000 - SC_BOND= 2.0286 SC_ANGLE= 3.9070 SC_DIHED = 4.2970 - SC_14NB= 0.2421 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 298.57 PRESS = 0.0 - Etot = -15528.3728 EKtot = 3523.9619 EPtot = -19052.3347 - BOND = 28.5938 ANGLE = 24.9566 DIHED = 15.0518 - 1-4 NB = 13.2287 1-4 EEL = -639.4464 VDWAALS = 2756.0997 - EELEC = -21250.8190 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59654.8687 - Density = 0.9951 - DV/DL = 41.9875 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 298.66 PRESS = 0.0 - Etot = -15521.0266 EKtot = 3531.3081 EPtot = -19052.3347 - BOND = 28.5938 ANGLE = 24.9566 DIHED = 15.0518 - 1-4 NB = 13.2287 1-4 EEL = -639.4464 VDWAALS = 2756.0997 - EELEC = -21250.8190 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59654.8687 - Density = 0.9963 - DV/DL = 41.9875 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 374.60 - SC_Etot= 7.8162 SC_EKtot= 7.8162 SC_EPtot = 0.0000 - SC_BOND= 3.5228 SC_ANGLE= 0.5903 SC_DIHED = 4.0201 - SC_14NB= 0.2607 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 296.84 PRESS = 0.0 - Etot = -15453.0114 EKtot = 3503.5518 EPtot = -18956.5632 - BOND = 25.0988 ANGLE = 25.6892 DIHED = 15.3344 - 1-4 NB = 15.5407 1-4 EEL = -642.4406 VDWAALS = 2778.4793 - EELEC = -21174.2651 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60352.9318 - Density = 0.9835 - DV/DL = 39.2408 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 296.92 PRESS = 0.0 - Etot = -15445.8278 EKtot = 3510.7354 EPtot = -18956.5632 - BOND = 25.0988 ANGLE = 25.6892 DIHED = 15.3344 - 1-4 NB = 15.5407 1-4 EEL = -642.4406 VDWAALS = 2778.4793 - EELEC = -21174.2651 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60352.9318 - Density = 0.9848 - DV/DL = 39.2408 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 374.17 - SC_Etot= 7.8072 SC_EKtot= 7.8072 SC_EPtot = 0.0000 - SC_BOND= 1.9144 SC_ANGLE= 1.7611 SC_DIHED = 3.4798 - SC_14NB= 0.3020 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 298.23 PRESS = 0.0 - Etot = -15521.1932 EKtot = 3519.9800 EPtot = -19041.1732 - BOND = 31.6762 ANGLE = 20.8259 DIHED = 15.5944 - 1-4 NB = 16.3519 1-4 EEL = -638.2208 VDWAALS = 2780.9152 - EELEC = -21268.3160 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59868.3622 - Density = 0.9915 - DV/DL = 40.5881 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 298.49 PRESS = 0.0 - Etot = -15511.8590 EKtot = 3529.3142 EPtot = -19041.1732 - BOND = 31.6762 ANGLE = 20.8259 DIHED = 15.5944 - 1-4 NB = 16.3519 1-4 EEL = -638.2208 VDWAALS = 2780.9152 - EELEC = -21268.3160 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59868.3622 - Density = 0.9927 - DV/DL = 40.5881 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 469.76 - SC_Etot= 9.8018 SC_EKtot= 9.8018 SC_EPtot = 0.0000 - SC_BOND= 3.4331 SC_ANGLE= 2.5692 SC_DIHED = 4.2200 - SC_14NB= 0.8748 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 298.69 PRESS = 0.0 - Etot = -15544.5719 EKtot = 3525.4607 EPtot = -19070.0326 - BOND = 29.6913 ANGLE = 19.3833 DIHED = 14.0317 - 1-4 NB = 13.7128 1-4 EEL = -631.1262 VDWAALS = 2898.7826 - EELEC = -21414.5081 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59910.5734 - Density = 0.9908 - DV/DL = 41.4253 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 298.41 PRESS = 0.0 - Etot = -15541.6402 EKtot = 3528.3923 EPtot = -19070.0326 - BOND = 29.6913 ANGLE = 19.3833 DIHED = 14.0317 - 1-4 NB = 13.7128 1-4 EEL = -631.1262 VDWAALS = 2898.7826 - EELEC = -21414.5081 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59910.5734 - Density = 0.9920 - DV/DL = 41.4253 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 164.87 - SC_Etot= 3.4401 SC_EKtot= 3.4401 SC_EPtot = 0.0000 - SC_BOND= 1.3117 SC_ANGLE= 1.9496 SC_DIHED = 4.2163 - SC_14NB= 0.0079 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 300.07 PRESS = 0.0 - Etot = -15603.0942 EKtot = 3541.6724 EPtot = -19144.7665 - BOND = 23.4044 ANGLE = 17.1279 DIHED = 15.5554 - 1-4 NB = 15.8649 1-4 EEL = -637.8256 VDWAALS = 2732.8493 - EELEC = -21311.7427 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59895.9242 - Density = 0.9910 - DV/DL = 43.5724 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 300.01 PRESS = 0.0 - Etot = -15597.5436 EKtot = 3547.2229 EPtot = -19144.7665 - BOND = 23.4044 ANGLE = 17.1279 DIHED = 15.5554 - 1-4 NB = 15.8649 1-4 EEL = -637.8256 VDWAALS = 2732.8493 - EELEC = -21311.7427 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59895.9242 - Density = 0.9923 - DV/DL = 43.5724 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 277.18 - SC_Etot= 5.7836 SC_EKtot= 5.7836 SC_EPtot = 0.0000 - SC_BOND= 2.0533 SC_ANGLE= 4.9298 SC_DIHED = 3.2451 - SC_14NB= -0.1116 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 297.71 PRESS = 0.0 - Etot = -15505.8646 EKtot = 3513.8792 EPtot = -19019.7437 - BOND = 27.3018 ANGLE = 20.9264 DIHED = 14.3560 - 1-4 NB = 16.3889 1-4 EEL = -643.7725 VDWAALS = 2802.8872 - EELEC = -21257.8316 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59453.0062 - Density = 0.9984 - DV/DL = 43.4402 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 297.62 PRESS = 0.0 - Etot = -15500.8023 EKtot = 3518.9414 EPtot = -19019.7437 - BOND = 27.3018 ANGLE = 20.9264 DIHED = 14.3560 - 1-4 NB = 16.3889 1-4 EEL = -643.7725 VDWAALS = 2802.8872 - EELEC = -21257.8316 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59453.0062 - Density = 0.9997 - DV/DL = 43.4402 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 258.48 - SC_Etot= 5.3933 SC_EKtot= 5.3933 SC_EPtot = 0.0000 - SC_BOND= 0.7021 SC_ANGLE= 1.8528 SC_DIHED = 5.2871 - SC_14NB= 0.2465 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 300.37 PRESS = 0.0 - Etot = -15429.7049 EKtot = 3545.2273 EPtot = -18974.9322 - BOND = 29.2243 ANGLE = 17.8312 DIHED = 13.7354 - 1-4 NB = 15.9919 1-4 EEL = -638.3127 VDWAALS = 2781.3681 - EELEC = -21194.7704 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59747.5435 - Density = 0.9935 - DV/DL = 38.4522 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 300.14 PRESS = 0.0 - Etot = -15426.0851 EKtot = 3548.8472 EPtot = -18974.9322 - BOND = 29.2243 ANGLE = 17.8312 DIHED = 13.7354 - 1-4 NB = 15.9919 1-4 EEL = -638.3127 VDWAALS = 2781.3681 - EELEC = -21194.7704 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59747.5435 - Density = 0.9947 - DV/DL = 38.4522 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 205.28 - SC_Etot= 4.2832 SC_EKtot= 4.2832 SC_EPtot = 0.0000 - SC_BOND= 1.9997 SC_ANGLE= 3.5060 SC_DIHED = 4.9408 - SC_14NB= 0.0033 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 296.01 PRESS = 0.0 - Etot = -15527.6766 EKtot = 3493.7249 EPtot = -19021.4014 - BOND = 27.3731 ANGLE = 16.1164 DIHED = 19.0573 - 1-4 NB = 13.9457 1-4 EEL = -632.7853 VDWAALS = 2771.5816 - EELEC = -21236.6903 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59552.6031 - Density = 0.9968 - DV/DL = 35.4729 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 295.88 PRESS = 0.0 - Etot = -15523.0142 EKtot = 3498.3872 EPtot = -19021.4014 - BOND = 27.3731 ANGLE = 16.1164 DIHED = 19.0573 - 1-4 NB = 13.9457 1-4 EEL = -632.7853 VDWAALS = 2771.5816 - EELEC = -21236.6903 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59552.6031 - Density = 0.9980 - DV/DL = 35.4729 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 255.27 - SC_Etot= 5.3264 SC_EKtot= 5.3264 SC_EPtot = 0.0000 - SC_BOND= 3.3215 SC_ANGLE= 0.6549 SC_DIHED = 2.5785 - SC_14NB= 0.2934 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 298.49 PRESS = 0.0 - Etot = -15485.2125 EKtot = 3523.0947 EPtot = -19008.3072 - BOND = 28.0637 ANGLE = 13.1789 DIHED = 16.1441 - 1-4 NB = 13.7697 1-4 EEL = -636.3512 VDWAALS = 2774.7019 - EELEC = -21217.8142 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59810.7029 - Density = 0.9925 - DV/DL = 39.0561 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 298.30 PRESS = 0.0 - Etot = -15481.3018 EKtot = 3527.0054 EPtot = -19008.3072 - BOND = 28.0637 ANGLE = 13.1789 DIHED = 16.1441 - 1-4 NB = 13.7697 1-4 EEL = -636.3512 VDWAALS = 2774.7019 - EELEC = -21217.8142 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59810.7029 - Density = 0.9937 - DV/DL = 39.0561 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 256.25 - SC_Etot= 5.3468 SC_EKtot= 5.3468 SC_EPtot = 0.0000 - SC_BOND= 3.6188 SC_ANGLE= 2.8105 SC_DIHED = 6.9337 - SC_14NB= 0.3899 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 290.43 PRESS = 0.0 - Etot = -15676.1695 EKtot = 3427.9316 EPtot = -19104.1012 - BOND = 28.3813 ANGLE = 17.0681 DIHED = 15.1239 - 1-4 NB = 17.0835 1-4 EEL = -640.4882 VDWAALS = 2917.1669 - EELEC = -21458.4368 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59410.0476 - Density = 0.9992 - DV/DL = 31.3299 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 290.08 PRESS = 0.0 - Etot = -15674.2266 EKtot = 3429.8745 EPtot = -19104.1012 - BOND = 28.3813 ANGLE = 17.0681 DIHED = 15.1239 - 1-4 NB = 17.0835 1-4 EEL = -640.4882 VDWAALS = 2917.1669 - EELEC = -21458.4368 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59410.0476 - Density = 1.0004 - DV/DL = 31.3299 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 134.55 - SC_Etot= 2.8075 SC_EKtot= 2.8075 SC_EPtot = 0.0000 - SC_BOND= 2.1123 SC_ANGLE= 2.1406 SC_DIHED = 5.1239 - SC_14NB= 0.4988 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 296.63 PRESS = 0.0 - Etot = -15565.2122 EKtot = 3501.0464 EPtot = -19066.2586 - BOND = 26.8390 ANGLE = 13.3536 DIHED = 14.3179 - 1-4 NB = 14.3439 1-4 EEL = -638.0301 VDWAALS = 2874.8694 - EELEC = -21371.9523 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60195.5746 - Density = 0.9861 - DV/DL = 26.0769 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 296.58 PRESS = 0.0 - Etot = -15559.6023 EKtot = 3506.6562 EPtot = -19066.2586 - BOND = 26.8390 ANGLE = 13.3536 DIHED = 14.3179 - 1-4 NB = 14.3439 1-4 EEL = -638.0301 VDWAALS = 2874.8694 - EELEC = -21371.9523 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60195.5746 - Density = 0.9873 - DV/DL = 26.0769 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 302.85 - SC_Etot= 6.3192 SC_EKtot= 6.3192 SC_EPtot = 0.0000 - SC_BOND= 4.9379 SC_ANGLE= 4.7346 SC_DIHED = 2.8561 - SC_14NB= 0.2206 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 293.50 PRESS = 0.0 - Etot = -15680.6363 EKtot = 3464.1060 EPtot = -19144.7422 - BOND = 26.0776 ANGLE = 20.5388 DIHED = 16.1476 - 1-4 NB = 12.3861 1-4 EEL = -633.5903 VDWAALS = 2766.3795 - EELEC = -21352.6816 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59780.2287 - Density = 0.9930 - DV/DL = 29.0609 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 293.54 PRESS = 0.0 - Etot = -15673.9317 EKtot = 3470.8105 EPtot = -19144.7422 - BOND = 26.0776 ANGLE = 20.5388 DIHED = 16.1476 - 1-4 NB = 12.3861 1-4 EEL = -633.5903 VDWAALS = 2766.3795 - EELEC = -21352.6816 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59780.2287 - Density = 0.9942 - DV/DL = 29.0609 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 344.51 - SC_Etot= 7.1885 SC_EKtot= 7.1885 SC_EPtot = 0.0000 - SC_BOND= 3.4032 SC_ANGLE= 3.4090 SC_DIHED = 3.5247 - SC_14NB= 0.3553 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 302.09 PRESS = 0.0 - Etot = -15484.6497 EKtot = 3565.5820 EPtot = -19050.2317 - BOND = 31.5586 ANGLE = 23.6445 DIHED = 11.4125 - 1-4 NB = 14.4595 1-4 EEL = -641.3207 VDWAALS = 2809.1313 - EELEC = -21299.1174 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59590.6390 - Density = 0.9961 - DV/DL = 39.1722 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 301.82 PRESS = 0.0 - Etot = -15481.6092 EKtot = 3568.6226 EPtot = -19050.2317 - BOND = 31.5586 ANGLE = 23.6445 DIHED = 11.4125 - 1-4 NB = 14.4595 1-4 EEL = -641.3207 VDWAALS = 2809.1313 - EELEC = -21299.1174 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59590.6390 - Density = 0.9974 - DV/DL = 39.1722 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 161.92 - SC_Etot= 3.3786 SC_EKtot= 3.3786 SC_EPtot = 0.0000 - SC_BOND= 1.9440 SC_ANGLE= 1.3667 SC_DIHED = 2.8154 - SC_14NB= 0.0497 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 293.38 PRESS = 0.0 - Etot = -15427.6790 EKtot = 3462.7434 EPtot = -18890.4224 - BOND = 33.6775 ANGLE = 23.9730 DIHED = 19.0215 - 1-4 NB = 14.4786 1-4 EEL = -642.7636 VDWAALS = 2748.6291 - EELEC = -21087.4385 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.7723 - Density = 0.9849 - DV/DL = 54.0663 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 293.64 PRESS = 0.0 - Etot = -15418.4500 EKtot = 3471.9724 EPtot = -18890.4224 - BOND = 33.6775 ANGLE = 23.9730 DIHED = 19.0215 - 1-4 NB = 14.4786 1-4 EEL = -642.7636 VDWAALS = 2748.6291 - EELEC = -21087.4385 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.7723 - Density = 0.9861 - DV/DL = 54.0663 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 471.25 - SC_Etot= 9.8329 SC_EKtot= 9.8329 SC_EPtot = 0.0000 - SC_BOND= 1.5241 SC_ANGLE= 1.7986 SC_DIHED = 3.4054 - SC_14NB= 0.2423 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 304.27 PRESS = 0.0 - Etot = -15344.1428 EKtot = 3591.3313 EPtot = -18935.4741 - BOND = 27.5758 ANGLE = 17.6080 DIHED = 16.2288 - 1-4 NB = 14.9162 1-4 EEL = -632.5979 VDWAALS = 2879.2007 - EELEC = -21258.4057 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59875.1067 - Density = 0.9914 - DV/DL = 31.2587 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 304.23 PRESS = 0.0 - Etot = -15338.3054 EKtot = 3597.1687 EPtot = -18935.4741 - BOND = 27.5758 ANGLE = 17.6080 DIHED = 16.2288 - 1-4 NB = 14.9162 1-4 EEL = -632.5979 VDWAALS = 2879.2007 - EELEC = -21258.4057 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59875.1067 - Density = 0.9926 - DV/DL = 31.2587 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 333.77 - SC_Etot= 6.9644 SC_EKtot= 6.9644 SC_EPtot = 0.0000 - SC_BOND= 3.6501 SC_ANGLE= 0.7224 SC_DIHED = 3.4927 - SC_14NB= 0.4814 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 297.27 PRESS = 0.0 - Etot = -15521.7518 EKtot = 3508.6033 EPtot = -19030.3550 - BOND = 35.0241 ANGLE = 23.9058 DIHED = 16.1957 - 1-4 NB = 16.3513 1-4 EEL = -638.9070 VDWAALS = 2890.4586 - EELEC = -21373.3835 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59963.6327 - Density = 0.9899 - DV/DL = 23.7418 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 297.25 PRESS = 0.0 - Etot = -15515.6861 EKtot = 3514.6689 EPtot = -19030.3550 - BOND = 35.0241 ANGLE = 23.9058 DIHED = 16.1957 - 1-4 NB = 16.3513 1-4 EEL = -638.9070 VDWAALS = 2890.4586 - EELEC = -21373.3835 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59963.6327 - Density = 0.9911 - DV/DL = 23.7418 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 365.59 - SC_Etot= 7.6282 SC_EKtot= 7.6282 SC_EPtot = 0.0000 - SC_BOND= 2.4906 SC_ANGLE= 2.3757 SC_DIHED = 2.8221 - SC_14NB= 0.6408 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 298.35 PRESS = 0.0 - Etot = -15548.3171 EKtot = 3521.4583 EPtot = -19069.7754 - BOND = 37.6079 ANGLE = 17.6067 DIHED = 17.1857 - 1-4 NB = 15.3336 1-4 EEL = -633.7922 VDWAALS = 2753.7181 - EELEC = -21277.4352 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59614.8666 - Density = 0.9957 - DV/DL = 16.6919 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 298.62 PRESS = 0.0 - Etot = -15538.9871 EKtot = 3530.7883 EPtot = -19069.7754 - BOND = 37.6079 ANGLE = 17.6067 DIHED = 17.1857 - 1-4 NB = 15.3336 1-4 EEL = -633.7922 VDWAALS = 2753.7181 - EELEC = -21277.4352 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59614.8666 - Density = 0.9969 - DV/DL = 16.6919 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 477.41 - SC_Etot= 9.9614 SC_EKtot= 9.9614 SC_EPtot = 0.0000 - SC_BOND= 2.2516 SC_ANGLE= 2.0837 SC_DIHED = 2.8134 - SC_14NB= 0.2343 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 300.10 PRESS = 0.0 - Etot = -15584.0245 EKtot = 3542.0125 EPtot = -19126.0370 - BOND = 29.8819 ANGLE = 22.4957 DIHED = 12.4267 - 1-4 NB = 18.7570 1-4 EEL = -639.4895 VDWAALS = 2906.8927 - EELEC = -21477.0015 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60068.1776 - Density = 0.9882 - DV/DL = 22.5794 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 299.88 PRESS = 0.0 - Etot = -15580.2731 EKtot = 3545.7639 EPtot = -19126.0370 - BOND = 29.8819 ANGLE = 22.4957 DIHED = 12.4267 - 1-4 NB = 18.7570 1-4 EEL = -639.4895 VDWAALS = 2906.8927 - EELEC = -21477.0015 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60068.1776 - Density = 0.9894 - DV/DL = 22.5794 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 206.76 - SC_Etot= 4.3142 SC_EKtot= 4.3142 SC_EPtot = 0.0000 - SC_BOND= 0.8898 SC_ANGLE= 4.2493 SC_DIHED = 3.3645 - SC_14NB= 0.3878 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 296.46 PRESS = 0.0 - Etot = -15578.5633 EKtot = 3499.1133 EPtot = -19077.6766 - BOND = 31.6101 ANGLE = 16.4208 DIHED = 16.7917 - 1-4 NB = 14.1748 1-4 EEL = -637.2078 VDWAALS = 2827.7988 - EELEC = -21347.2650 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60167.8675 - Density = 0.9866 - DV/DL = 61.0325 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 296.62 PRESS = 0.0 - Etot = -15570.5047 EKtot = 3507.1719 EPtot = -19077.6766 - BOND = 31.6101 ANGLE = 16.4208 DIHED = 16.7917 - 1-4 NB = 14.1748 1-4 EEL = -637.2078 VDWAALS = 2827.7988 - EELEC = -21347.2650 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60167.8675 - Density = 0.9878 - DV/DL = 61.0325 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 421.81 - SC_Etot= 8.8014 SC_EKtot= 8.8014 SC_EPtot = 0.0000 - SC_BOND= 0.4521 SC_ANGLE= 2.1692 SC_DIHED = 5.8114 - SC_14NB= 0.5283 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 305.55 PRESS = 0.0 - Etot = -15226.7475 EKtot = 3606.3289 EPtot = -18833.0764 - BOND = 26.6916 ANGLE = 21.8438 DIHED = 15.2728 - 1-4 NB = 13.9632 1-4 EEL = -637.5414 VDWAALS = 2824.5793 - EELEC = -21097.8856 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60561.8955 - Density = 0.9801 - DV/DL = 34.0520 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 305.45 PRESS = 0.0 - Etot = -15221.5513 EKtot = 3611.5251 EPtot = -18833.0764 - BOND = 26.6916 ANGLE = 21.8438 DIHED = 15.2728 - 1-4 NB = 13.9632 1-4 EEL = -637.5414 VDWAALS = 2824.5793 - EELEC = -21097.8856 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60561.8955 - Density = 0.9814 - DV/DL = 34.0520 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 333.50 - SC_Etot= 6.9586 SC_EKtot= 6.9586 SC_EPtot = 0.0000 - SC_BOND= 2.4588 SC_ANGLE= 3.0918 SC_DIHED = 3.6330 - SC_14NB= 0.3311 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 300.05 PRESS = 0.0 - Etot = -15457.1280 EKtot = 3541.5034 EPtot = -18998.6314 - BOND = 23.8447 ANGLE = 19.9078 DIHED = 16.0869 - 1-4 NB = 15.9790 1-4 EEL = -642.1181 VDWAALS = 2790.2807 - EELEC = -21222.6123 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60108.3217 - Density = 0.9875 - DV/DL = 39.2575 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 300.35 PRESS = 0.0 - Etot = -15447.3636 EKtot = 3551.2678 EPtot = -18998.6314 - BOND = 23.8447 ANGLE = 19.9078 DIHED = 16.0869 - 1-4 NB = 15.9790 1-4 EEL = -642.1181 VDWAALS = 2790.2807 - EELEC = -21222.6123 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60108.3217 - Density = 0.9888 - DV/DL = 39.2575 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 498.80 - SC_Etot= 10.4077 SC_EKtot= 10.4077 SC_EPtot = 0.0000 - SC_BOND= 1.8988 SC_ANGLE= 3.0425 SC_DIHED = 3.3964 - SC_14NB= 0.1108 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 295.57 PRESS = 0.0 - Etot = -15535.7348 EKtot = 3488.5361 EPtot = -19024.2710 - BOND = 31.9371 ANGLE = 20.7583 DIHED = 16.8888 - 1-4 NB = 13.4390 1-4 EEL = -638.0887 VDWAALS = 2680.6642 - EELEC = -21149.8696 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59568.9994 - Density = 0.9965 - DV/DL = 29.7628 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 295.72 PRESS = 0.0 - Etot = -15527.7358 EKtot = 3496.5352 EPtot = -19024.2710 - BOND = 31.9371 ANGLE = 20.7583 DIHED = 16.8888 - 1-4 NB = 13.4390 1-4 EEL = -638.0887 VDWAALS = 2680.6642 - EELEC = -21149.8696 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59568.9994 - Density = 0.9977 - DV/DL = 29.7628 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 414.37 - SC_Etot= 8.6461 SC_EKtot= 8.6461 SC_EPtot = 0.0000 - SC_BOND= 4.2350 SC_ANGLE= 1.7306 SC_DIHED = 3.2304 - SC_14NB= 0.6967 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 300.86 PRESS = 0.0 - Etot = -15494.3579 EKtot = 3551.0522 EPtot = -19045.4101 - BOND = 28.2641 ANGLE = 21.2100 DIHED = 13.3007 - 1-4 NB = 14.6543 1-4 EEL = -633.5824 VDWAALS = 2882.9023 - EELEC = -21372.1591 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59304.3105 - Density = 1.0009 - DV/DL = 24.2865 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 300.76 PRESS = 0.0 - Etot = -15489.2385 EKtot = 3556.1716 EPtot = -19045.4101 - BOND = 28.2641 ANGLE = 21.2100 DIHED = 13.3007 - 1-4 NB = 14.6543 1-4 EEL = -633.5824 VDWAALS = 2882.9023 - EELEC = -21372.1591 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59304.3105 - Density = 1.0022 - DV/DL = 24.2865 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 299.67 - SC_Etot= 6.2527 SC_EKtot= 6.2527 SC_EPtot = 0.0000 - SC_BOND= 3.5531 SC_ANGLE= 5.9300 SC_DIHED = 3.8946 - SC_14NB= 0.2052 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 302.83 PRESS = 0.0 - Etot = -15342.2183 EKtot = 3574.3162 EPtot = -18916.5345 - BOND = 29.4540 ANGLE = 17.6853 DIHED = 15.4077 - 1-4 NB = 16.0203 1-4 EEL = -637.6097 VDWAALS = 2823.2367 - EELEC = -21180.7289 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59792.3540 - Density = 0.9928 - DV/DL = 17.7584 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 302.68 PRESS = 0.0 - Etot = -15337.7364 EKtot = 3578.7981 EPtot = -18916.5345 - BOND = 29.4540 ANGLE = 17.6853 DIHED = 15.4077 - 1-4 NB = 16.0203 1-4 EEL = -637.6097 VDWAALS = 2823.2367 - EELEC = -21180.7289 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59792.3540 - Density = 0.9940 - DV/DL = 17.7584 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 264.10 - SC_Etot= 5.5106 SC_EKtot= 5.5106 SC_EPtot = 0.0000 - SC_BOND= 5.4852 SC_ANGLE= 3.3825 SC_DIHED = 4.7503 - SC_14NB= 0.4822 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 296.10 PRESS = 0.0 - Etot = -15545.5878 EKtot = 3494.7971 EPtot = -19040.3849 - BOND = 25.4435 ANGLE = 23.6142 DIHED = 15.2735 - 1-4 NB = 13.0624 1-4 EEL = -641.9086 VDWAALS = 2768.3947 - EELEC = -21244.2646 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59724.2859 - Density = 0.9939 - DV/DL = 39.1424 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 296.21 PRESS = 0.0 - Etot = -15538.0744 EKtot = 3502.3105 EPtot = -19040.3849 - BOND = 25.4435 ANGLE = 23.6142 DIHED = 15.2735 - 1-4 NB = 13.0624 1-4 EEL = -641.9086 VDWAALS = 2768.3947 - EELEC = -21244.2646 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59724.2859 - Density = 0.9951 - DV/DL = 39.1424 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 364.18 - SC_Etot= 7.5987 SC_EKtot= 7.5987 SC_EPtot = 0.0000 - SC_BOND= 2.3366 SC_ANGLE= 2.5465 SC_DIHED = 2.8534 - SC_14NB= 0.3421 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 300.30 PRESS = 0.0 - Etot = -15434.8959 EKtot = 3544.4407 EPtot = -18979.3366 - BOND = 36.2519 ANGLE = 15.2205 DIHED = 17.4457 - 1-4 NB = 16.5842 1-4 EEL = -643.6530 VDWAALS = 2802.1967 - EELEC = -21223.3826 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59705.5947 - Density = 0.9942 - DV/DL = 30.1080 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 300.32 PRESS = 0.0 - Etot = -15428.3905 EKtot = 3550.9460 EPtot = -18979.3366 - BOND = 36.2519 ANGLE = 15.2205 DIHED = 17.4457 - 1-4 NB = 16.5842 1-4 EEL = -643.6530 VDWAALS = 2802.1967 - EELEC = -21223.3826 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59705.5947 - Density = 0.9954 - DV/DL = 30.1080 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 341.62 - SC_Etot= 7.1280 SC_EKtot= 7.1280 SC_EPtot = 0.0000 - SC_BOND= 1.4569 SC_ANGLE= 1.9518 SC_DIHED = 3.7145 - SC_14NB= 0.6570 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 298.85 PRESS = 0.0 - Etot = -15461.6046 EKtot = 3527.2930 EPtot = -18988.8975 - BOND = 25.8185 ANGLE = 25.6412 DIHED = 21.7437 - 1-4 NB = 14.9650 1-4 EEL = -651.1623 VDWAALS = 2843.6795 - EELEC = -21269.5832 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59546.1313 - Density = 0.9969 - DV/DL = 33.4814 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 299.02 PRESS = 0.0 - Etot = -15453.3433 EKtot = 3535.5542 EPtot = -18988.8975 - BOND = 25.8185 ANGLE = 25.6412 DIHED = 21.7437 - 1-4 NB = 14.9650 1-4 EEL = -651.1623 VDWAALS = 2843.6795 - EELEC = -21269.5832 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59546.1313 - Density = 0.9981 - DV/DL = 33.4814 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 397.29 - SC_Etot= 8.2896 SC_EKtot= 8.2896 SC_EPtot = 0.0000 - SC_BOND= 3.4801 SC_ANGLE= 6.6097 SC_DIHED = 4.5758 - SC_14NB= 0.9548 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 294.15 PRESS = 0.0 - Etot = -15619.2627 EKtot = 3471.7734 EPtot = -19091.0362 - BOND = 28.8856 ANGLE = 18.9942 DIHED = 21.0274 - 1-4 NB = 14.6695 1-4 EEL = -635.8157 VDWAALS = 2761.3221 - EELEC = -21300.1192 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60046.7121 - Density = 0.9886 - DV/DL = 43.5287 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 294.36 PRESS = 0.0 - Etot = -15610.5313 EKtot = 3480.5049 EPtot = -19091.0362 - BOND = 28.8856 ANGLE = 18.9942 DIHED = 21.0274 - 1-4 NB = 14.6695 1-4 EEL = -635.8157 VDWAALS = 2761.3221 - EELEC = -21300.1192 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60046.7121 - Density = 0.9898 - DV/DL = 43.5287 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 434.13 - SC_Etot= 9.0584 SC_EKtot= 9.0584 SC_EPtot = 0.0000 - SC_BOND= 2.2906 SC_ANGLE= 2.3270 SC_DIHED = 3.6008 - SC_14NB= 0.4337 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 303.17 PRESS = 0.0 - Etot = -15423.9133 EKtot = 3578.2625 EPtot = -19002.1757 - BOND = 29.5666 ANGLE = 16.8537 DIHED = 12.2439 - 1-4 NB = 14.9267 1-4 EEL = -629.9165 VDWAALS = 2776.4526 - EELEC = -21222.3027 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60046.7121 - Density = 0.9886 - DV/DL = 54.7040 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 302.85 PRESS = 0.0 - Etot = -15421.3163 EKtot = 3580.8594 EPtot = -19002.1757 - BOND = 29.5666 ANGLE = 16.8537 DIHED = 12.2439 - 1-4 NB = 14.9267 1-4 EEL = -629.9165 VDWAALS = 2776.4526 - EELEC = -21222.3027 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60046.7121 - Density = 0.9898 - DV/DL = 54.7040 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 186.60 - SC_Etot= 3.8936 SC_EKtot= 3.8936 SC_EPtot = 0.0000 - SC_BOND= 2.5577 SC_ANGLE= 3.8094 SC_DIHED = 3.3921 - SC_14NB= 0.0909 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 296.10 PRESS = 0.0 - Etot = -15466.5253 EKtot = 3494.8164 EPtot = -18961.3417 - BOND = 30.5585 ANGLE = 27.6464 DIHED = 12.1854 - 1-4 NB = 13.3765 1-4 EEL = -638.8555 VDWAALS = 2743.1310 - EELEC = -21149.3841 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60283.7889 - Density = 0.9847 - DV/DL = 57.4347 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 296.10 PRESS = 0.0 - Etot = -15460.3261 EKtot = 3501.0156 EPtot = -18961.3417 - BOND = 30.5585 ANGLE = 27.6464 DIHED = 12.1854 - 1-4 NB = 13.3765 1-4 EEL = -638.8555 VDWAALS = 2743.1310 - EELEC = -21149.3841 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60283.7889 - Density = 0.9859 - DV/DL = 57.4347 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 307.71 - SC_Etot= 6.4206 SC_EKtot= 6.4206 SC_EPtot = 0.0000 - SC_BOND= 1.4750 SC_ANGLE= 4.5968 SC_DIHED = 4.5337 - SC_14NB= 0.1034 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 303.28 PRESS = 0.0 - Etot = -15449.9903 EKtot = 3579.5881 EPtot = -19029.5784 - BOND = 32.3379 ANGLE = 15.8655 DIHED = 18.0757 - 1-4 NB = 15.3139 1-4 EEL = -644.3920 VDWAALS = 2704.2182 - EELEC = -21170.9976 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60445.3908 - Density = 0.9820 - DV/DL = 53.0230 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 303.15 PRESS = 0.0 - Etot = -15445.1741 EKtot = 3584.4043 EPtot = -19029.5784 - BOND = 32.3379 ANGLE = 15.8655 DIHED = 18.0757 - 1-4 NB = 15.3139 1-4 EEL = -644.3920 VDWAALS = 2704.2182 - EELEC = -21170.9976 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60445.3908 - Density = 0.9832 - DV/DL = 53.0230 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 297.97 - SC_Etot= 6.2172 SC_EKtot= 6.2172 SC_EPtot = 0.0000 - SC_BOND= 1.5072 SC_ANGLE= 4.4892 SC_DIHED = 3.7652 - SC_14NB= 0.1278 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 305.45 PRESS = 0.0 - Etot = -15349.4179 EKtot = 3605.1807 EPtot = -18954.5985 - BOND = 28.0683 ANGLE = 13.7385 DIHED = 17.4524 - 1-4 NB = 14.9828 1-4 EEL = -648.5805 VDWAALS = 2800.3176 - EELEC = -21180.5777 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60395.0417 - Density = 0.9829 - DV/DL = 31.1170 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 305.53 PRESS = 0.0 - Etot = -15342.0795 EKtot = 3612.5190 EPtot = -18954.5985 - BOND = 28.0683 ANGLE = 13.7385 DIHED = 17.4524 - 1-4 NB = 14.9828 1-4 EEL = -648.5805 VDWAALS = 2800.3176 - EELEC = -21180.5777 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60395.0417 - Density = 0.9841 - DV/DL = 31.1170 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 366.94 - SC_Etot= 7.6563 SC_EKtot= 7.6563 SC_EPtot = 0.0000 - SC_BOND= 0.5007 SC_ANGLE= 4.6837 SC_DIHED = 4.6738 - SC_14NB= 0.2376 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 304.34 PRESS = 0.0 - Etot = -15468.9899 EKtot = 3592.1140 EPtot = -19061.1039 - BOND = 25.0018 ANGLE = 22.2733 DIHED = 14.4589 - 1-4 NB = 15.0948 1-4 EEL = -637.6933 VDWAALS = 2697.5317 - EELEC = -21197.7710 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60216.4267 - Density = 0.9858 - DV/DL = 40.1199 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 304.41 PRESS = 0.0 - Etot = -15461.8256 EKtot = 3599.2783 EPtot = -19061.1039 - BOND = 25.0018 ANGLE = 22.2733 DIHED = 14.4589 - 1-4 NB = 15.0948 1-4 EEL = -637.6933 VDWAALS = 2697.5317 - EELEC = -21197.7710 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60216.4267 - Density = 0.9870 - DV/DL = 40.1199 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 362.67 - SC_Etot= 7.5672 SC_EKtot= 7.5672 SC_EPtot = 0.0000 - SC_BOND= 5.6611 SC_ANGLE= 1.0300 SC_DIHED = 2.8162 - SC_14NB= 0.3685 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 303.60 PRESS = 0.0 - Etot = -15346.8641 EKtot = 3583.3660 EPtot = -18930.2300 - BOND = 32.7365 ANGLE = 19.4828 DIHED = 15.6886 - 1-4 NB = 15.3709 1-4 EEL = -642.8244 VDWAALS = 2708.2787 - EELEC = -21078.9631 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59971.5916 - Density = 0.9898 - DV/DL = 34.7344 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 303.43 PRESS = 0.0 - Etot = -15342.5782 EKtot = 3587.6519 EPtot = -18930.2300 - BOND = 32.7365 ANGLE = 19.4828 DIHED = 15.6886 - 1-4 NB = 15.3709 1-4 EEL = -642.8244 VDWAALS = 2708.2787 - EELEC = -21078.9631 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59971.5916 - Density = 0.9910 - DV/DL = 34.7344 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 243.07 - SC_Etot= 5.0718 SC_EKtot= 5.0718 SC_EPtot = 0.0000 - SC_BOND= 3.2437 SC_ANGLE= 4.6808 SC_DIHED = 2.6349 - SC_14NB= 0.2915 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 305.80 PRESS = 0.0 - Etot = -15491.6912 EKtot = 3609.2952 EPtot = -19100.9863 - BOND = 30.3025 ANGLE = 23.2587 DIHED = 15.7895 - 1-4 NB = 13.0499 1-4 EEL = -632.2746 VDWAALS = 2827.9516 - EELEC = -21379.0639 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59570.7318 - Density = 0.9965 - DV/DL = 35.6442 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 305.86 PRESS = 0.0 - Etot = -15484.5561 EKtot = 3616.4302 EPtot = -19100.9863 - BOND = 30.3025 ANGLE = 23.2587 DIHED = 15.7895 - 1-4 NB = 13.0499 1-4 EEL = -632.2746 VDWAALS = 2827.9516 - EELEC = -21379.0639 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59570.7318 - Density = 0.9977 - DV/DL = 35.6442 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 397.52 - SC_Etot= 8.2944 SC_EKtot= 8.2944 SC_EPtot = 0.0000 - SC_BOND= 2.7305 SC_ANGLE= 2.0314 SC_DIHED = 3.0457 - SC_14NB= 0.1369 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 297.97 PRESS = 0.0 - Etot = -15457.2384 EKtot = 3516.8694 EPtot = -18974.1078 - BOND = 34.5000 ANGLE = 27.4442 DIHED = 13.0125 - 1-4 NB = 13.4634 1-4 EEL = -631.5197 VDWAALS = 2857.3852 - EELEC = -21288.3933 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60077.4106 - Density = 0.9881 - DV/DL = 43.9934 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 297.59 PRESS = 0.0 - Etot = -15455.4542 EKtot = 3518.6536 EPtot = -18974.1078 - BOND = 34.5000 ANGLE = 27.4442 DIHED = 13.0125 - 1-4 NB = 13.4634 1-4 EEL = -631.5197 VDWAALS = 2857.3852 - EELEC = -21288.3933 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60077.4106 - Density = 0.9893 - DV/DL = 43.9934 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 100.20 - SC_Etot= 2.0907 SC_EKtot= 2.0907 SC_EPtot = 0.0000 - SC_BOND= 3.0838 SC_ANGLE= 1.2882 SC_DIHED = 3.4166 - SC_14NB= 1.0170 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 289.45 PRESS = 0.0 - Etot = -15639.4538 EKtot = 3416.3411 EPtot = -19055.7949 - BOND = 30.3718 ANGLE = 20.5939 DIHED = 20.2700 - 1-4 NB = 16.5942 1-4 EEL = -643.1593 VDWAALS = 2795.7649 - EELEC = -21296.2304 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60041.0851 - Density = 0.9887 - DV/DL = 30.8598 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 289.53 PRESS = 0.0 - Etot = -15632.4582 EKtot = 3423.3367 EPtot = -19055.7949 - BOND = 30.3718 ANGLE = 20.5939 DIHED = 20.2700 - 1-4 NB = 16.5942 1-4 EEL = -643.1593 VDWAALS = 2795.7649 - EELEC = -21296.2304 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60041.0851 - Density = 0.9899 - DV/DL = 30.8598 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 393.16 - SC_Etot= 8.2035 SC_EKtot= 8.2035 SC_EPtot = 0.0000 - SC_BOND= 2.3776 SC_ANGLE= 1.8366 SC_DIHED = 4.2317 - SC_14NB= 0.1426 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 298.29 PRESS = 0.0 - Etot = -15554.6120 EKtot = 3520.7393 EPtot = -19075.3513 - BOND = 26.2496 ANGLE = 15.5100 DIHED = 17.0295 - 1-4 NB = 16.3915 1-4 EEL = -641.4475 VDWAALS = 2823.2892 - EELEC = -21332.3736 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60333.5394 - Density = 0.9839 - DV/DL = 29.0507 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 298.67 PRESS = 0.0 - Etot = -15543.9233 EKtot = 3531.4280 EPtot = -19075.3513 - BOND = 26.2496 ANGLE = 15.5100 DIHED = 17.0295 - 1-4 NB = 16.3915 1-4 EEL = -641.4475 VDWAALS = 2823.2892 - EELEC = -21332.3736 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60333.5394 - Density = 0.9851 - DV/DL = 29.0507 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 533.84 - SC_Etot= 11.1388 SC_EKtot= 11.1388 SC_EPtot = 0.0000 - SC_BOND= 1.6887 SC_ANGLE= 3.4897 SC_DIHED = 3.3267 - SC_14NB= 0.1310 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 297.11 PRESS = 0.0 - Etot = -15500.0091 EKtot = 3506.7729 EPtot = -19006.7820 - BOND = 28.0522 ANGLE = 14.6084 DIHED = 14.8157 - 1-4 NB = 16.7450 1-4 EEL = -641.7511 VDWAALS = 2825.5726 - EELEC = -21264.8248 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60701.0186 - Density = 0.9779 - DV/DL = 28.3429 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 296.79 PRESS = 0.0 - Etot = -15497.6287 EKtot = 3509.1533 EPtot = -19006.7820 - BOND = 28.0522 ANGLE = 14.6084 DIHED = 14.8157 - 1-4 NB = 16.7450 1-4 EEL = -641.7511 VDWAALS = 2825.5726 - EELEC = -21264.8248 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60701.0186 - Density = 0.9791 - DV/DL = 28.3429 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 143.65 - SC_Etot= 2.9974 SC_EKtot= 2.9974 SC_EPtot = 0.0000 - SC_BOND= 0.8315 SC_ANGLE= 1.8858 SC_DIHED = 3.8453 - SC_14NB= 0.1403 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 302.02 PRESS = 0.0 - Etot = -15662.0729 EKtot = 3564.7717 EPtot = -19226.8446 - BOND = 28.9523 ANGLE = 19.3340 DIHED = 17.2704 - 1-4 NB = 14.8214 1-4 EEL = -639.0554 VDWAALS = 2895.6057 - EELEC = -21563.7731 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59687.8918 - Density = 0.9945 - DV/DL = 55.4332 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 302.20 PRESS = 0.0 - Etot = -15653.7025 EKtot = 3573.1421 EPtot = -19226.8446 - BOND = 28.9523 ANGLE = 19.3340 DIHED = 17.2704 - 1-4 NB = 14.8214 1-4 EEL = -639.0554 VDWAALS = 2895.6057 - EELEC = -21563.7731 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59687.8918 - Density = 0.9957 - DV/DL = 55.4332 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 418.08 - SC_Etot= 8.7234 SC_EKtot= 8.7234 SC_EPtot = 0.0000 - SC_BOND= 3.5924 SC_ANGLE= 2.3025 SC_DIHED = 2.6040 - SC_14NB= -0.0251 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 297.68 PRESS = 0.0 - Etot = -15630.8466 EKtot = 3513.5278 EPtot = -19144.3744 - BOND = 28.8968 ANGLE = 18.5715 DIHED = 19.9339 - 1-4 NB = 17.6226 1-4 EEL = -650.2954 VDWAALS = 2801.7634 - EELEC = -21380.8671 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59594.4587 - Density = 0.9961 - DV/DL = 31.4431 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 297.75 PRESS = 0.0 - Etot = -15623.8519 EKtot = 3520.5225 EPtot = -19144.3744 - BOND = 28.8968 ANGLE = 18.5715 DIHED = 19.9339 - 1-4 NB = 17.6226 1-4 EEL = -650.2954 VDWAALS = 2801.7634 - EELEC = -21380.8671 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59594.4587 - Density = 0.9973 - DV/DL = 31.4431 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 349.95 - SC_Etot= 7.3020 SC_EKtot= 7.3020 SC_EPtot = 0.0000 - SC_BOND= 4.2831 SC_ANGLE= 2.1952 SC_DIHED = 3.4066 - SC_14NB= 0.1749 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 296.92 PRESS = 0.0 - Etot = -15441.3502 EKtot = 3504.4995 EPtot = -18945.8497 - BOND = 27.2403 ANGLE = 17.2301 DIHED = 19.8274 - 1-4 NB = 17.4168 1-4 EEL = -646.2353 VDWAALS = 2756.9807 - EELEC = -21138.3098 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59401.2448 - Density = 0.9993 - DV/DL = 30.8429 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 297.03 PRESS = 0.0 - Etot = -15433.7721 EKtot = 3512.0776 EPtot = -18945.8497 - BOND = 27.2403 ANGLE = 17.2301 DIHED = 19.8274 - 1-4 NB = 17.4168 1-4 EEL = -646.2353 VDWAALS = 2756.9807 - EELEC = -21138.3098 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59401.2448 - Density = 1.0005 - DV/DL = 30.8429 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 373.66 - SC_Etot= 7.7967 SC_EKtot= 7.7967 SC_EPtot = 0.0000 - SC_BOND= 3.0473 SC_ANGLE= 3.4377 SC_DIHED = 3.8852 - SC_14NB= 0.0803 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 298.08 PRESS = 0.0 - Etot = -15485.9065 EKtot = 3518.1667 EPtot = -19004.0733 - BOND = 28.9778 ANGLE = 21.5331 DIHED = 21.1526 - 1-4 NB = 13.5104 1-4 EEL = -638.9346 VDWAALS = 2765.5610 - EELEC = -21215.8736 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59768.8751 - Density = 0.9932 - DV/DL = 53.0129 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 297.86 PRESS = 0.0 - Etot = -15482.2915 EKtot = 3521.7817 EPtot = -19004.0733 - BOND = 28.9778 ANGLE = 21.5331 DIHED = 21.1526 - 1-4 NB = 13.5104 1-4 EEL = -638.9346 VDWAALS = 2765.5610 - EELEC = -21215.8736 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59768.8751 - Density = 0.9944 - DV/DL = 53.0129 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 193.74 - SC_Etot= 4.0425 SC_EKtot= 4.0425 SC_EPtot = 0.0000 - SC_BOND= 2.9669 SC_ANGLE= 5.8164 SC_DIHED = 2.8238 - SC_14NB= 0.2092 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 300.11 PRESS = 0.0 - Etot = -15548.9988 EKtot = 3542.1807 EPtot = -19091.1794 - BOND = 26.7281 ANGLE = 19.8742 DIHED = 22.8382 - 1-4 NB = 16.6474 1-4 EEL = -646.1338 VDWAALS = 2683.0773 - EELEC = -21214.2109 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59614.7686 - Density = 0.9957 - DV/DL = 45.0562 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 300.03 PRESS = 0.0 - Etot = -15543.6404 EKtot = 3547.5391 EPtot = -19091.1794 - BOND = 26.7281 ANGLE = 19.8742 DIHED = 22.8382 - 1-4 NB = 16.6474 1-4 EEL = -646.1338 VDWAALS = 2683.0773 - EELEC = -21214.2109 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59614.7686 - Density = 0.9969 - DV/DL = 45.0562 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 286.42 - SC_Etot= 5.9763 SC_EKtot= 5.9763 SC_EPtot = 0.0000 - SC_BOND= 1.7650 SC_ANGLE= 3.2187 SC_DIHED = 4.2802 - SC_14NB= 0.5948 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 298.18 PRESS = 0.0 - Etot = -15495.2886 EKtot = 3519.4097 EPtot = -19014.6983 - BOND = 33.8044 ANGLE = 21.4347 DIHED = 21.6164 - 1-4 NB = 16.2415 1-4 EEL = -649.8197 VDWAALS = 2826.4267 - EELEC = -21284.4022 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59807.9887 - Density = 0.9925 - DV/DL = 31.3827 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 297.98 PRESS = 0.0 - Etot = -15491.3945 EKtot = 3523.3037 EPtot = -19014.6983 - BOND = 33.8044 ANGLE = 21.4347 DIHED = 21.6164 - 1-4 NB = 16.2415 1-4 EEL = -649.8197 VDWAALS = 2826.4267 - EELEC = -21284.4022 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59807.9887 - Density = 0.9937 - DV/DL = 31.3827 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 190.24 - SC_Etot= 3.9694 SC_EKtot= 3.9694 SC_EPtot = 0.0000 - SC_BOND= 8.0702 SC_ANGLE= 2.5360 SC_DIHED = 4.2354 - SC_14NB= -0.0024 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 302.71 PRESS = 0.0 - Etot = -15461.0303 EKtot = 3572.8809 EPtot = -19033.9112 - BOND = 29.9751 ANGLE = 15.8980 DIHED = 20.9138 - 1-4 NB = 17.0052 1-4 EEL = -641.3293 VDWAALS = 2735.9686 - EELEC = -21212.3425 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60099.6123 - Density = 0.9877 - DV/DL = 23.3783 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 302.68 PRESS = 0.0 - Etot = -15455.1111 EKtot = 3578.8000 EPtot = -19033.9112 - BOND = 29.9751 ANGLE = 15.8980 DIHED = 20.9138 - 1-4 NB = 17.0052 1-4 EEL = -641.3293 VDWAALS = 2735.9686 - EELEC = -21212.3425 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60099.6123 - Density = 0.9889 - DV/DL = 23.3783 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 316.65 - SC_Etot= 6.6071 SC_EKtot= 6.6071 SC_EPtot = 0.0000 - SC_BOND= 5.0968 SC_ANGLE= 2.9667 SC_DIHED = 5.4043 - SC_14NB= 0.8311 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 298.35 PRESS = 0.0 - Etot = -15508.2181 EKtot = 3521.3664 EPtot = -19029.5846 - BOND = 29.1967 ANGLE = 20.7336 DIHED = 16.2938 - 1-4 NB = 14.9626 1-4 EEL = -639.3345 VDWAALS = 2790.2242 - EELEC = -21261.6611 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59881.4657 - Density = 0.9913 - DV/DL = 35.4423 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.85 PRESS = 0.0 - Etot = 82.2499 EKtot = 45.4627 EPtot = 67.9164 - BOND = 3.8579 ANGLE = 3.7629 DIHED = 3.4059 - 1-4 NB = 1.4542 1-4 EEL = 4.2998 VDWAALS = 69.1473 - EELEC = 111.1247 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 331.2150 - Density = 0.0055 - DV/DL = 11.4621 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 298.30 PRESS = 0.0 - Etot = -15502.5868 EKtot = 3526.9977 EPtot = -19029.5846 - BOND = 29.1967 ANGLE = 20.7336 DIHED = 16.2938 - 1-4 NB = 14.9626 1-4 EEL = -639.3345 VDWAALS = 2790.2242 - EELEC = -21261.6611 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59881.4657 - Density = 0.9925 - DV/DL = 35.4423 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 305.91 - SC_Etot= 16.3992 SC_EKtot= 6.3830 SC_EPtot = 10.0162 - SC_BOND= 2.9035 SC_ANGLE= 2.9435 SC_DIHED = 3.8963 - SC_14NB= 0.3742 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.85 PRESS = 0.0 - Etot = 82.1873 EKtot = 45.4633 EPtot = 67.9164 - BOND = 3.8579 ANGLE = 3.7629 DIHED = 3.4059 - 1-4 NB = 1.4542 1-4 EEL = 4.2998 VDWAALS = 69.1473 - EELEC = 111.1247 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 331.2150 - Density = 0.0055 - DV/DL = 11.4621 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 95.00 - SC_Etot= 3.2270 SC_EKtot= 1.9821 SC_EPtot = 2.5090 - SC_BOND= 1.6026 SC_ANGLE= 1.3052 SC_DIHED = 0.9102 - SC_14NB= 0.2491 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.85 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 35.0799 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3369 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 35.0799 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 201000 TIME(PS) = 422.000 TEMP(K) = 301.80 PRESS = 0.0 - Etot = -15377.9955 EKtot = 3562.0796 EPtot = -18940.0751 - BOND = 23.9570 ANGLE = 21.9803 DIHED = 18.3271 - 1-4 NB = 13.9516 1-4 EEL = -633.3698 VDWAALS = 2809.2572 - EELEC = -21194.1785 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60301.7162 - Density = 0.9844 - DV/DL = 32.8021 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 201000 TIME(PS) = 422.000 TEMP(K) = 301.62 PRESS = 0.0 - Etot = -15373.7856 EKtot = 3566.2896 EPtot = -18940.0751 - BOND = 23.9570 ANGLE = 21.9803 DIHED = 18.3271 - 1-4 NB = 13.9516 1-4 EEL = -633.3698 VDWAALS = 2809.2572 - EELEC = -21194.1785 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60301.7162 - Density = 0.9856 - DV/DL = 32.8021 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 220.23 - SC_Etot= 4.5952 SC_EKtot= 4.5952 SC_EPtot = 0.0000 - SC_BOND= 6.2203 SC_ANGLE= 2.4271 SC_DIHED = 3.5396 - SC_14NB= 0.0177 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 202000 TIME(PS) = 424.000 TEMP(K) = 297.14 PRESS = 0.0 - Etot = -15490.0442 EKtot = 3507.0737 EPtot = -18997.1179 - BOND = 22.9662 ANGLE = 16.7010 DIHED = 15.0866 - 1-4 NB = 13.8260 1-4 EEL = -639.6949 VDWAALS = 2915.2152 - EELEC = -21341.2180 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60468.9242 - Density = 0.9817 - DV/DL = 34.7390 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 202000 TIME(PS) = 424.000 TEMP(K) = 297.14 PRESS = 0.0 - Etot = -15483.7412 EKtot = 3513.3767 EPtot = -18997.1179 - BOND = 22.9662 ANGLE = 16.7010 DIHED = 15.0866 - 1-4 NB = 13.8260 1-4 EEL = -639.6949 VDWAALS = 2915.2152 - EELEC = -21341.2180 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60468.9242 - Density = 0.9829 - DV/DL = 34.7390 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 346.35 - SC_Etot= 7.2268 SC_EKtot= 7.2268 SC_EPtot = 0.0000 - SC_BOND= 1.1736 SC_ANGLE= 6.0187 SC_DIHED = 5.3063 - SC_14NB= 0.2300 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 203000 TIME(PS) = 426.000 TEMP(K) = 296.00 PRESS = 0.0 - Etot = -15474.6558 EKtot = 3493.6670 EPtot = -18968.3228 - BOND = 26.6291 ANGLE = 21.6127 DIHED = 20.5591 - 1-4 NB = 15.1648 1-4 EEL = -639.6647 VDWAALS = 2755.2025 - EELEC = -21167.8262 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60510.8038 - Density = 0.9810 - DV/DL = 28.7754 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 203000 TIME(PS) = 426.000 TEMP(K) = 295.74 PRESS = 0.0 - Etot = -15471.5906 EKtot = 3496.7322 EPtot = -18968.3228 - BOND = 26.6291 ANGLE = 21.6127 DIHED = 20.5591 - 1-4 NB = 15.1648 1-4 EEL = -639.6647 VDWAALS = 2755.2025 - EELEC = -21167.8262 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60510.8038 - Density = 0.9822 - DV/DL = 28.7754 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 169.99 - SC_Etot= 3.5470 SC_EKtot= 3.5470 SC_EPtot = 0.0000 - SC_BOND= 4.6529 SC_ANGLE= 2.6165 SC_DIHED = 4.2808 - SC_14NB= 0.4781 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 204000 TIME(PS) = 428.000 TEMP(K) = 305.65 PRESS = 0.0 - Etot = -15325.0760 EKtot = 3607.6072 EPtot = -18932.6832 - BOND = 31.5727 ANGLE = 18.2831 DIHED = 13.2063 - 1-4 NB = 13.9774 1-4 EEL = -639.3171 VDWAALS = 2675.5545 - EELEC = -21045.9601 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60533.7225 - Density = 0.9806 - DV/DL = 24.7862 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 204000 TIME(PS) = 428.000 TEMP(K) = 305.58 PRESS = 0.0 - Etot = -15319.5528 EKtot = 3613.1304 EPtot = -18932.6832 - BOND = 31.5727 ANGLE = 18.2831 DIHED = 13.2063 - 1-4 NB = 13.9774 1-4 EEL = -639.3171 VDWAALS = 2675.5545 - EELEC = -21045.9601 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60533.7225 - Density = 0.9818 - DV/DL = 24.7862 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 284.14 - SC_Etot= 5.9286 SC_EKtot= 5.9286 SC_EPtot = 0.0000 - SC_BOND= 1.9823 SC_ANGLE= 2.8274 SC_DIHED = 3.7867 - SC_14NB= 0.2027 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 205000 TIME(PS) = 430.000 TEMP(K) = 298.96 PRESS = 0.0 - Etot = -15381.7777 EKtot = 3528.6465 EPtot = -18910.4242 - BOND = 27.2745 ANGLE = 12.1419 DIHED = 10.9232 - 1-4 NB = 13.8082 1-4 EEL = -639.5870 VDWAALS = 2722.0840 - EELEC = -21057.0689 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60077.3944 - Density = 0.9881 - DV/DL = 41.5223 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 205000 TIME(PS) = 430.000 TEMP(K) = 298.96 PRESS = 0.0 - Etot = -15375.5338 EKtot = 3534.8904 EPtot = -18910.4242 - BOND = 27.2745 ANGLE = 12.1419 DIHED = 10.9232 - 1-4 NB = 13.8082 1-4 EEL = -639.5870 VDWAALS = 2722.0840 - EELEC = -21057.0689 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60077.3944 - Density = 0.9893 - DV/DL = 41.5223 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 336.78 - SC_Etot= 7.0272 SC_EKtot= 7.0272 SC_EPtot = 0.0000 - SC_BOND= 3.9116 SC_ANGLE= 4.4429 SC_DIHED = 4.1869 - SC_14NB= 0.0040 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 206000 TIME(PS) = 432.000 TEMP(K) = 298.57 PRESS = 0.0 - Etot = -15445.0780 EKtot = 3524.0188 EPtot = -18969.0968 - BOND = 30.4494 ANGLE = 22.6187 DIHED = 17.6811 - 1-4 NB = 15.1579 1-4 EEL = -638.4715 VDWAALS = 2798.3274 - EELEC = -21214.8597 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60185.3658 - Density = 0.9863 - DV/DL = 33.9988 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 206000 TIME(PS) = 432.000 TEMP(K) = 298.64 PRESS = 0.0 - Etot = -15438.0419 EKtot = 3531.0549 EPtot = -18969.0968 - BOND = 30.4494 ANGLE = 22.6187 DIHED = 17.6811 - 1-4 NB = 15.1579 1-4 EEL = -638.4715 VDWAALS = 2798.3274 - EELEC = -21214.8597 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60185.3658 - Density = 0.9875 - DV/DL = 33.9988 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 404.80 - SC_Etot= 8.4463 SC_EKtot= 8.4463 SC_EPtot = 0.0000 - SC_BOND= 2.2956 SC_ANGLE= 4.5266 SC_DIHED = 3.8900 - SC_14NB= 0.5320 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 207000 TIME(PS) = 434.000 TEMP(K) = 302.72 PRESS = 0.0 - Etot = -15401.8662 EKtot = 3572.9929 EPtot = -18974.8591 - BOND = 29.2776 ANGLE = 16.4846 DIHED = 15.1369 - 1-4 NB = 15.7089 1-4 EEL = -635.4959 VDWAALS = 2790.6972 - EELEC = -21206.6684 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60418.3314 - Density = 0.9825 - DV/DL = 35.5222 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 207000 TIME(PS) = 434.000 TEMP(K) = 302.54 PRESS = 0.0 - Etot = -15397.6784 EKtot = 3577.1807 EPtot = -18974.8591 - BOND = 29.2776 ANGLE = 16.4846 DIHED = 15.1369 - 1-4 NB = 15.7089 1-4 EEL = -635.4959 VDWAALS = 2790.6972 - EELEC = -21206.6684 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60418.3314 - Density = 0.9837 - DV/DL = 35.5222 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 242.76 - SC_Etot= 5.0654 SC_EKtot= 5.0654 SC_EPtot = 0.0000 - SC_BOND= 2.1970 SC_ANGLE= 2.6107 SC_DIHED = 4.8070 - SC_14NB= 0.3968 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 208000 TIME(PS) = 436.000 TEMP(K) = 298.39 PRESS = 0.0 - Etot = -15474.7074 EKtot = 3521.8279 EPtot = -18996.5353 - BOND = 28.9301 ANGLE = 20.0456 DIHED = 10.5071 - 1-4 NB = 14.7475 1-4 EEL = -638.7732 VDWAALS = 2726.9678 - EELEC = -21158.9602 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59936.2456 - Density = 0.9904 - DV/DL = 46.8131 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 208000 TIME(PS) = 436.000 TEMP(K) = 298.75 PRESS = 0.0 - Etot = -15464.1559 EKtot = 3532.3794 EPtot = -18996.5353 - BOND = 28.9301 ANGLE = 20.0456 DIHED = 10.5071 - 1-4 NB = 14.7475 1-4 EEL = -638.7732 VDWAALS = 2726.9678 - EELEC = -21158.9602 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59936.2456 - Density = 0.9916 - DV/DL = 46.8131 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 521.48 - SC_Etot= 10.8810 SC_EKtot= 10.8810 SC_EPtot = 0.0000 - SC_BOND= 3.4750 SC_ANGLE= 2.5332 SC_DIHED = 3.4018 - SC_14NB= 0.1881 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 209000 TIME(PS) = 438.000 TEMP(K) = 303.01 PRESS = 0.0 - Etot = -15379.2943 EKtot = 3576.3821 EPtot = -18955.6764 - BOND = 31.7884 ANGLE = 25.1683 DIHED = 16.7884 - 1-4 NB = 16.7961 1-4 EEL = -642.4080 VDWAALS = 2762.7926 - EELEC = -21166.6022 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59790.0009 - Density = 0.9928 - DV/DL = 24.4629 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 209000 TIME(PS) = 438.000 TEMP(K) = 302.84 PRESS = 0.0 - Etot = -15374.9782 EKtot = 3580.6982 EPtot = -18955.6764 - BOND = 31.7884 ANGLE = 25.1683 DIHED = 16.7884 - 1-4 NB = 16.7961 1-4 EEL = -642.4080 VDWAALS = 2762.7926 - EELEC = -21166.6022 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59790.0009 - Density = 0.9940 - DV/DL = 24.4629 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 212.22 - SC_Etot= 4.4281 SC_EKtot= 4.4281 SC_EPtot = 0.0000 - SC_BOND= 1.4297 SC_ANGLE= 5.4599 SC_DIHED = 2.9122 - SC_14NB= 0.5998 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 210000 TIME(PS) = 440.000 TEMP(K) = 301.89 PRESS = 0.0 - Etot = -15410.2461 EKtot = 3563.1443 EPtot = -18973.3904 - BOND = 29.0306 ANGLE = 23.0582 DIHED = 16.0707 - 1-4 NB = 12.5192 1-4 EEL = -633.9561 VDWAALS = 2838.1801 - EELEC = -21258.2930 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60399.8410 - Density = 0.9828 - DV/DL = 60.1693 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 210000 TIME(PS) = 440.000 TEMP(K) = 302.12 PRESS = 0.0 - Etot = -15401.2236 EKtot = 3572.1667 EPtot = -18973.3904 - BOND = 29.0306 ANGLE = 23.0582 DIHED = 16.0707 - 1-4 NB = 12.5192 1-4 EEL = -633.9561 VDWAALS = 2838.1801 - EELEC = -21258.2930 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60399.8410 - Density = 0.9840 - DV/DL = 60.1693 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 464.39 - SC_Etot= 9.6898 SC_EKtot= 9.6898 SC_EPtot = 0.0000 - SC_BOND= 6.2456 SC_ANGLE= 3.0879 SC_DIHED = 4.7162 - SC_14NB= 0.3274 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 211000 TIME(PS) = 442.000 TEMP(K) = 299.35 PRESS = 0.0 - Etot = -15449.5935 EKtot = 3533.2332 EPtot = -18982.8266 - BOND = 26.5806 ANGLE = 13.9631 DIHED = 18.1261 - 1-4 NB = 18.8196 1-4 EEL = -642.4555 VDWAALS = 2891.9443 - EELEC = -21309.8047 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59965.6850 - Density = 0.9899 - DV/DL = 51.5772 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 211000 TIME(PS) = 442.000 TEMP(K) = 299.24 PRESS = 0.0 - Etot = -15444.7063 EKtot = 3538.1204 EPtot = -18982.8266 - BOND = 26.5806 ANGLE = 13.9631 DIHED = 18.1261 - 1-4 NB = 18.8196 1-4 EEL = -642.4555 VDWAALS = 2891.9443 - EELEC = -21309.8047 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59965.6850 - Density = 0.9911 - DV/DL = 51.5772 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 274.25 - SC_Etot= 5.7223 SC_EKtot= 5.7223 SC_EPtot = 0.0000 - SC_BOND= 4.8147 SC_ANGLE= 2.8763 SC_DIHED = 3.3041 - SC_14NB= 0.0990 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 212000 TIME(PS) = 444.000 TEMP(K) = 300.21 PRESS = 0.0 - Etot = -15467.1904 EKtot = 3543.3650 EPtot = -19010.5554 - BOND = 38.9470 ANGLE = 17.6343 DIHED = 16.6257 - 1-4 NB = 16.5126 1-4 EEL = -640.9265 VDWAALS = 2744.0079 - EELEC = -21203.3565 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60260.8402 - Density = 0.9850 - DV/DL = 39.9013 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 212000 TIME(PS) = 444.000 TEMP(K) = 300.38 PRESS = 0.0 - Etot = -15458.9404 EKtot = 3551.6150 EPtot = -19010.5554 - BOND = 38.9470 ANGLE = 17.6343 DIHED = 16.6257 - 1-4 NB = 16.5126 1-4 EEL = -640.9265 VDWAALS = 2744.0079 - EELEC = -21203.3565 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60260.8402 - Density = 0.9863 - DV/DL = 39.9013 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 417.67 - SC_Etot= 8.7149 SC_EKtot= 8.7149 SC_EPtot = 0.0000 - SC_BOND= 1.5401 SC_ANGLE= 3.4207 SC_DIHED = 5.3143 - SC_14NB= 0.4686 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 213000 TIME(PS) = 446.000 TEMP(K) = 296.03 PRESS = 0.0 - Etot = -15400.9159 EKtot = 3493.9814 EPtot = -18894.8973 - BOND = 27.3202 ANGLE = 14.8637 DIHED = 23.7401 - 1-4 NB = 16.3274 1-4 EEL = -639.3430 VDWAALS = 2636.9443 - EELEC = -20974.7500 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60440.6802 - Density = 0.9821 - DV/DL = 27.3660 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 213000 TIME(PS) = 446.000 TEMP(K) = 296.18 PRESS = 0.0 - Etot = -15392.9076 EKtot = 3501.9897 EPtot = -18894.8973 - BOND = 27.3202 ANGLE = 14.8637 DIHED = 23.7401 - 1-4 NB = 16.3274 1-4 EEL = -639.3430 VDWAALS = 2636.9443 - EELEC = -20974.7500 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60440.6802 - Density = 0.9833 - DV/DL = 27.3660 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 419.74 - SC_Etot= 8.7581 SC_EKtot= 8.7581 SC_EPtot = 0.0000 - SC_BOND= 3.1800 SC_ANGLE= 3.0091 SC_DIHED = 3.1757 - SC_14NB= 0.4766 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 214000 TIME(PS) = 448.000 TEMP(K) = 299.66 PRESS = 0.0 - Etot = -15401.5852 EKtot = 3536.8779 EPtot = -18938.4632 - BOND = 33.3971 ANGLE = 19.0677 DIHED = 12.7187 - 1-4 NB = 17.1109 1-4 EEL = -644.6247 VDWAALS = 2592.5200 - EELEC = -20968.6528 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60440.6802 - Density = 0.9821 - DV/DL = 25.5411 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 214000 TIME(PS) = 448.000 TEMP(K) = 299.70 PRESS = 0.0 - Etot = -15394.9124 EKtot = 3543.5508 EPtot = -18938.4632 - BOND = 33.3971 ANGLE = 19.0677 DIHED = 12.7187 - 1-4 NB = 17.1109 1-4 EEL = -644.6247 VDWAALS = 2592.5200 - EELEC = -20968.6528 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60440.6802 - Density = 0.9833 - DV/DL = 25.5411 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 340.62 - SC_Etot= 7.1073 SC_EKtot= 7.1073 SC_EPtot = 0.0000 - SC_BOND= 1.5454 SC_ANGLE= 5.3140 SC_DIHED = 3.5715 - SC_14NB= 0.1854 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 215000 TIME(PS) = 450.000 TEMP(K) = 302.72 PRESS = 0.0 - Etot = -15319.4715 EKtot = 3573.0381 EPtot = -18892.5096 - BOND = 24.4789 ANGLE = 18.7837 DIHED = 17.4874 - 1-4 NB = 16.8874 1-4 EEL = -640.3326 VDWAALS = 2717.5910 - EELEC = -21047.4054 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60417.5970 - Density = 0.9825 - DV/DL = 40.1708 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 215000 TIME(PS) = 450.000 TEMP(K) = 302.51 PRESS = 0.0 - Etot = -15315.6517 EKtot = 3576.8579 EPtot = -18892.5096 - BOND = 24.4789 ANGLE = 18.7837 DIHED = 17.4874 - 1-4 NB = 16.8874 1-4 EEL = -640.3326 VDWAALS = 2717.5910 - EELEC = -21047.4054 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60417.5970 - Density = 0.9837 - DV/DL = 40.1708 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 309.82 - SC_Etot= 6.4645 SC_EKtot= 6.4645 SC_EPtot = 0.0000 - SC_BOND= 1.7603 SC_ANGLE= 3.1304 SC_DIHED = 5.3908 - SC_14NB= 0.2433 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 216000 TIME(PS) = 452.000 TEMP(K) = 302.51 PRESS = 0.0 - Etot = -15422.2986 EKtot = 3570.5259 EPtot = -18992.8244 - BOND = 34.7306 ANGLE = 22.1154 DIHED = 16.6647 - 1-4 NB = 15.6565 1-4 EEL = -643.8525 VDWAALS = 2800.2735 - EELEC = -21238.4125 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59919.4039 - Density = 0.9907 - DV/DL = 28.2808 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 216000 TIME(PS) = 452.000 TEMP(K) = 302.37 PRESS = 0.0 - Etot = -15417.6489 EKtot = 3575.1755 EPtot = -18992.8244 - BOND = 34.7306 ANGLE = 22.1154 DIHED = 16.6647 - 1-4 NB = 15.6565 1-4 EEL = -643.8525 VDWAALS = 2800.2735 - EELEC = -21238.4125 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59919.4039 - Density = 0.9919 - DV/DL = 28.2808 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 268.91 - SC_Etot= 5.6110 SC_EKtot= 5.6110 SC_EPtot = 0.0000 - SC_BOND= 3.3286 SC_ANGLE= 2.7567 SC_DIHED = 3.2982 - SC_14NB= 0.2258 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 217000 TIME(PS) = 454.000 TEMP(K) = 297.78 PRESS = 0.0 - Etot = -15413.3250 EKtot = 3514.6733 EPtot = -18927.9983 - BOND = 29.6668 ANGLE = 20.9573 DIHED = 13.7356 - 1-4 NB = 14.0718 1-4 EEL = -637.7510 VDWAALS = 2717.6094 - EELEC = -21086.2882 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59919.4039 - Density = 0.9907 - DV/DL = 31.5017 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 217000 TIME(PS) = 454.000 TEMP(K) = 297.59 PRESS = 0.0 - Etot = -15409.3828 EKtot = 3518.6155 EPtot = -18927.9983 - BOND = 29.6668 ANGLE = 20.9573 DIHED = 13.7356 - 1-4 NB = 14.0718 1-4 EEL = -637.7510 VDWAALS = 2717.6094 - EELEC = -21086.2882 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59919.4039 - Density = 0.9919 - DV/DL = 31.5017 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 267.96 - SC_Etot= 5.5910 SC_EKtot= 5.5910 SC_EPtot = 0.0000 - SC_BOND= 5.1598 SC_ANGLE= 2.3969 SC_DIHED = 3.8265 - SC_14NB= 0.3508 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 218000 TIME(PS) = 456.000 TEMP(K) = 291.13 PRESS = 0.0 - Etot = -15379.8695 EKtot = 3436.2385 EPtot = -18816.1080 - BOND = 28.0619 ANGLE = 23.9378 DIHED = 17.5552 - 1-4 NB = 16.9975 1-4 EEL = -647.1480 VDWAALS = 2728.2856 - EELEC = -20983.7981 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60662.7671 - Density = 0.9785 - DV/DL = 38.2899 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 218000 TIME(PS) = 456.000 TEMP(K) = 290.97 PRESS = 0.0 - Etot = -15375.6968 EKtot = 3440.4111 EPtot = -18816.1080 - BOND = 28.0619 ANGLE = 23.9378 DIHED = 17.5552 - 1-4 NB = 16.9975 1-4 EEL = -647.1480 VDWAALS = 2728.2856 - EELEC = -20983.7981 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60662.7671 - Density = 0.9797 - DV/DL = 38.2899 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 230.50 - SC_Etot= 4.8096 SC_EKtot= 4.8096 SC_EPtot = 0.0000 - SC_BOND= 2.4316 SC_ANGLE= 2.4121 SC_DIHED = 3.2633 - SC_14NB= 0.0390 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 219000 TIME(PS) = 458.000 TEMP(K) = 299.18 PRESS = 0.0 - Etot = -15395.3424 EKtot = 3531.2500 EPtot = -18926.5924 - BOND = 30.2437 ANGLE = 21.3681 DIHED = 21.5053 - 1-4 NB = 13.4408 1-4 EEL = -640.6762 VDWAALS = 2730.7820 - EELEC = -21103.2561 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60955.0452 - Density = 0.9738 - DV/DL = 41.5853 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 219000 TIME(PS) = 458.000 TEMP(K) = 299.29 PRESS = 0.0 - Etot = -15387.8180 EKtot = 3538.7744 EPtot = -18926.5924 - BOND = 30.2437 ANGLE = 21.3681 DIHED = 21.5053 - 1-4 NB = 13.4408 1-4 EEL = -640.6762 VDWAALS = 2730.7820 - EELEC = -21103.2561 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60955.0452 - Density = 0.9750 - DV/DL = 41.5853 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 372.61 - SC_Etot= 7.7747 SC_EKtot= 7.7747 SC_EPtot = 0.0000 - SC_BOND= 1.4974 SC_ANGLE= 4.5019 SC_DIHED = 4.4265 - SC_14NB= -0.0274 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 220000 TIME(PS) = 460.000 TEMP(K) = 294.24 PRESS = 0.0 - Etot = -15357.0302 EKtot = 3472.8657 EPtot = -18829.8960 - BOND = 27.8573 ANGLE = 16.8144 DIHED = 19.7187 - 1-4 NB = 13.5249 1-4 EEL = -638.2954 VDWAALS = 2825.7754 - EELEC = -21095.2913 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60597.1034 - Density = 0.9796 - DV/DL = 49.9780 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 220000 TIME(PS) = 460.000 TEMP(K) = 294.20 PRESS = 0.0 - Etot = -15351.3730 EKtot = 3478.5229 EPtot = -18829.8960 - BOND = 27.8573 ANGLE = 16.8144 DIHED = 19.7187 - 1-4 NB = 13.5249 1-4 EEL = -638.2954 VDWAALS = 2825.7754 - EELEC = -21095.2913 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60597.1034 - Density = 0.9808 - DV/DL = 49.9780 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 279.05 - SC_Etot= 5.8226 SC_EKtot= 5.8226 SC_EPtot = 0.0000 - SC_BOND= 5.1388 SC_ANGLE= 3.6414 SC_DIHED = 3.1927 - SC_14NB= 0.0409 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 221000 TIME(PS) = 462.000 TEMP(K) = 307.27 PRESS = 0.0 - Etot = -15397.5184 EKtot = 3626.7329 EPtot = -19024.2513 - BOND = 31.3537 ANGLE = 16.1397 DIHED = 20.4818 - 1-4 NB = 15.4162 1-4 EEL = -638.0335 VDWAALS = 2728.8849 - EELEC = -21198.4940 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60038.2666 - Density = 0.9887 - DV/DL = 26.1277 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 221000 TIME(PS) = 462.000 TEMP(K) = 307.46 PRESS = 0.0 - Etot = -15388.8633 EKtot = 3635.3879 EPtot = -19024.2513 - BOND = 31.3537 ANGLE = 16.1397 DIHED = 20.4818 - 1-4 NB = 15.4162 1-4 EEL = -638.0335 VDWAALS = 2728.8849 - EELEC = -21198.4940 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60038.2666 - Density = 0.9899 - DV/DL = 26.1277 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 437.94 - SC_Etot= 9.1378 SC_EKtot= 9.1378 SC_EPtot = 0.0000 - SC_BOND= 4.6899 SC_ANGLE= 4.6544 SC_DIHED = 3.1875 - SC_14NB= 0.2164 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 222000 TIME(PS) = 464.000 TEMP(K) = 301.56 PRESS = 0.0 - Etot = -15517.7120 EKtot = 3559.2473 EPtot = -19076.9593 - BOND = 31.2593 ANGLE = 22.6587 DIHED = 12.7161 - 1-4 NB = 14.5654 1-4 EEL = -642.5353 VDWAALS = 2778.6455 - EELEC = -21294.2689 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59780.3324 - Density = 0.9930 - DV/DL = 33.6790 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 222000 TIME(PS) = 464.000 TEMP(K) = 301.54 PRESS = 0.0 - Etot = -15511.5718 EKtot = 3565.3875 EPtot = -19076.9593 - BOND = 31.2593 ANGLE = 22.6587 DIHED = 12.7161 - 1-4 NB = 14.5654 1-4 EEL = -642.5353 VDWAALS = 2778.6455 - EELEC = -21294.2689 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59780.3324 - Density = 0.9942 - DV/DL = 33.6790 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 296.05 - SC_Etot= 6.1773 SC_EKtot= 6.1773 SC_EPtot = 0.0000 - SC_BOND= 2.3831 SC_ANGLE= 1.4191 SC_DIHED = 3.6213 - SC_14NB= 0.3108 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 223000 TIME(PS) = 466.000 TEMP(K) = 297.94 PRESS = 0.0 - Etot = -15470.2549 EKtot = 3516.5193 EPtot = -18986.7741 - BOND = 31.6851 ANGLE = 18.7719 DIHED = 15.1351 - 1-4 NB = 15.9380 1-4 EEL = -646.9084 VDWAALS = 2926.8509 - EELEC = -21348.2468 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60707.4250 - Density = 0.9778 - DV/DL = 49.9305 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 223000 TIME(PS) = 466.000 TEMP(K) = 297.94 PRESS = 0.0 - Etot = -15464.0178 EKtot = 3522.7563 EPtot = -18986.7741 - BOND = 31.6851 ANGLE = 18.7719 DIHED = 15.1351 - 1-4 NB = 15.9380 1-4 EEL = -646.9084 VDWAALS = 2926.8509 - EELEC = -21348.2468 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60707.4250 - Density = 0.9790 - DV/DL = 49.9305 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 306.06 - SC_Etot= 6.3861 SC_EKtot= 6.3861 SC_EPtot = 0.0000 - SC_BOND= 1.9464 SC_ANGLE= 2.8512 SC_DIHED = 4.0626 - SC_14NB= 1.2299 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 224000 TIME(PS) = 468.000 TEMP(K) = 302.52 PRESS = 0.0 - Etot = -15426.7110 EKtot = 3570.6382 EPtot = -18997.3492 - BOND = 35.9771 ANGLE = 21.3269 DIHED = 15.0281 - 1-4 NB = 14.9735 1-4 EEL = -645.9458 VDWAALS = 2874.6917 - EELEC = -21313.4007 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60562.6755 - Density = 0.9801 - DV/DL = 21.1261 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 224000 TIME(PS) = 468.000 TEMP(K) = 302.46 PRESS = 0.0 - Etot = -15421.1480 EKtot = 3576.2012 EPtot = -18997.3492 - BOND = 35.9771 ANGLE = 21.3269 DIHED = 15.0281 - 1-4 NB = 14.9735 1-4 EEL = -645.9458 VDWAALS = 2874.6917 - EELEC = -21313.4007 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60562.6755 - Density = 0.9813 - DV/DL = 21.1261 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 342.56 - SC_Etot= 7.1477 SC_EKtot= 7.1477 SC_EPtot = 0.0000 - SC_BOND= 1.5580 SC_ANGLE= 1.9521 SC_DIHED = 3.4788 - SC_14NB= 0.3257 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 225000 TIME(PS) = 470.000 TEMP(K) = 296.12 PRESS = 0.0 - Etot = -15490.4107 EKtot = 3495.0562 EPtot = -18985.4669 - BOND = 25.6038 ANGLE = 23.0460 DIHED = 12.6061 - 1-4 NB = 16.2614 1-4 EEL = -646.0184 VDWAALS = 2690.9850 - EELEC = -21107.9507 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60286.3440 - Density = 0.9846 - DV/DL = 35.3747 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 225000 TIME(PS) = 470.000 TEMP(K) = 296.23 PRESS = 0.0 - Etot = -15482.8699 EKtot = 3502.5969 EPtot = -18985.4669 - BOND = 25.6038 ANGLE = 23.0460 DIHED = 12.6061 - 1-4 NB = 16.2614 1-4 EEL = -646.0184 VDWAALS = 2690.9850 - EELEC = -21107.9507 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60286.3440 - Density = 0.9858 - DV/DL = 35.3747 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 415.64 - SC_Etot= 8.6726 SC_EKtot= 8.6726 SC_EPtot = 0.0000 - SC_BOND= 3.1806 SC_ANGLE= 2.0841 SC_DIHED = 4.8438 - SC_14NB= 0.4859 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 226000 TIME(PS) = 472.000 TEMP(K) = 299.42 PRESS = 0.0 - Etot = -15421.4617 EKtot = 3534.0042 EPtot = -18955.4659 - BOND = 30.7825 ANGLE = 22.1738 DIHED = 24.6116 - 1-4 NB = 14.4491 1-4 EEL = -644.9305 VDWAALS = 2879.1277 - EELEC = -21281.6802 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59944.2103 - Density = 0.9902 - DV/DL = 38.2162 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 226000 TIME(PS) = 472.000 TEMP(K) = 299.17 PRESS = 0.0 - Etot = -15418.1576 EKtot = 3537.3083 EPtot = -18955.4659 - BOND = 30.7825 ANGLE = 22.1738 DIHED = 24.6116 - 1-4 NB = 14.4491 1-4 EEL = -644.9305 VDWAALS = 2879.1277 - EELEC = -21281.6802 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59944.2103 - Density = 0.9915 - DV/DL = 38.2162 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 171.99 - SC_Etot= 3.5887 SC_EKtot= 3.5887 SC_EPtot = 0.0000 - SC_BOND= 3.3137 SC_ANGLE= 4.0299 SC_DIHED = 5.1399 - SC_14NB= 0.1507 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 227000 TIME(PS) = 474.000 TEMP(K) = 300.14 PRESS = 0.0 - Etot = -15443.0095 EKtot = 3542.5190 EPtot = -18985.5285 - BOND = 28.7391 ANGLE = 22.7826 DIHED = 18.4095 - 1-4 NB = 15.6942 1-4 EEL = -632.3960 VDWAALS = 2804.1611 - EELEC = -21242.9190 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60098.1583 - Density = 0.9877 - DV/DL = 30.8645 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 227000 TIME(PS) = 474.000 TEMP(K) = 299.93 PRESS = 0.0 - Etot = -15439.2742 EKtot = 3546.2544 EPtot = -18985.5285 - BOND = 28.7391 ANGLE = 22.7826 DIHED = 18.4095 - 1-4 NB = 15.6942 1-4 EEL = -632.3960 VDWAALS = 2804.1611 - EELEC = -21242.9190 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60098.1583 - Density = 0.9889 - DV/DL = 30.8645 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 303.41 - SC_Etot= 6.3308 SC_EKtot= 6.3308 SC_EPtot = 0.0000 - SC_BOND= 6.9851 SC_ANGLE= 3.7981 SC_DIHED = 3.0971 - SC_14NB= 0.7229 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 228000 TIME(PS) = 476.000 TEMP(K) = 295.72 PRESS = 0.0 - Etot = -15518.1729 EKtot = 3490.4045 EPtot = -19008.5774 - BOND = 34.6570 ANGLE = 19.2561 DIHED = 18.0979 - 1-4 NB = 15.7706 1-4 EEL = -639.3244 VDWAALS = 2868.8347 - EELEC = -21325.8693 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59778.3792 - Density = 0.9930 - DV/DL = 46.7469 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 228000 TIME(PS) = 476.000 TEMP(K) = 295.60 PRESS = 0.0 - Etot = -15513.4373 EKtot = 3495.1401 EPtot = -19008.5774 - BOND = 34.6570 ANGLE = 19.2561 DIHED = 18.0979 - 1-4 NB = 15.7706 1-4 EEL = -639.3244 VDWAALS = 2868.8347 - EELEC = -21325.8693 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59778.3792 - Density = 0.9942 - DV/DL = 46.7469 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 231.59 - SC_Etot= 4.8323 SC_EKtot= 4.8323 SC_EPtot = 0.0000 - SC_BOND= 1.9148 SC_ANGLE= 4.5920 SC_DIHED = 3.6219 - SC_14NB= 0.1284 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 229000 TIME(PS) = 478.000 TEMP(K) = 303.45 PRESS = 0.0 - Etot = -15301.3986 EKtot = 3581.6331 EPtot = -18883.0316 - BOND = 30.6511 ANGLE = 17.0737 DIHED = 21.2979 - 1-4 NB = 16.5262 1-4 EEL = -648.1800 VDWAALS = 2839.8186 - EELEC = -21160.2191 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59627.7761 - Density = 0.9955 - DV/DL = 18.6444 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 229000 TIME(PS) = 478.000 TEMP(K) = 303.36 PRESS = 0.0 - Etot = -15296.2238 EKtot = 3586.8079 EPtot = -18883.0316 - BOND = 30.6511 ANGLE = 17.0737 DIHED = 21.2979 - 1-4 NB = 16.5262 1-4 EEL = -648.1800 VDWAALS = 2839.8186 - EELEC = -21160.2191 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59627.7761 - Density = 0.9967 - DV/DL = 18.6444 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 292.12 - SC_Etot= 6.0953 SC_EKtot= 6.0953 SC_EPtot = 0.0000 - SC_BOND= 3.3936 SC_ANGLE= 1.9225 SC_DIHED = 4.2157 - SC_14NB= 0.2477 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 230000 TIME(PS) = 480.000 TEMP(K) = 296.69 PRESS = 0.0 - Etot = -15471.3220 EKtot = 3501.7700 EPtot = -18973.0920 - BOND = 29.1601 ANGLE = 25.3058 DIHED = 20.6627 - 1-4 NB = 13.8732 1-4 EEL = -637.9857 VDWAALS = 2792.5955 - EELEC = -21216.7037 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59838.7758 - Density = 0.9920 - DV/DL = 42.5248 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 230000 TIME(PS) = 480.000 TEMP(K) = 296.40 PRESS = 0.0 - Etot = -15468.5132 EKtot = 3504.5789 EPtot = -18973.0920 - BOND = 29.1601 ANGLE = 25.3058 DIHED = 20.6627 - 1-4 NB = 13.8732 1-4 EEL = -637.9857 VDWAALS = 2792.5955 - EELEC = -21216.7037 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59838.7758 - Density = 0.9932 - DV/DL = 42.5248 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 180.97 - SC_Etot= 3.7760 SC_EKtot= 3.7760 SC_EPtot = 0.0000 - SC_BOND= 1.8790 SC_ANGLE= 2.7123 SC_DIHED = 3.3606 - SC_14NB= 0.1829 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 231000 TIME(PS) = 482.000 TEMP(K) = 298.31 PRESS = 0.0 - Etot = -15506.2575 EKtot = 3520.8728 EPtot = -19027.1303 - BOND = 27.6664 ANGLE = 24.3813 DIHED = 23.4310 - 1-4 NB = 13.1759 1-4 EEL = -634.5221 VDWAALS = 2857.9618 - EELEC = -21339.2245 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59762.3831 - Density = 0.9933 - DV/DL = 46.5409 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 231000 TIME(PS) = 482.000 TEMP(K) = 298.04 PRESS = 0.0 - Etot = -15503.1381 EKtot = 3523.9922 EPtot = -19027.1303 - BOND = 27.6664 ANGLE = 24.3813 DIHED = 23.4310 - 1-4 NB = 13.1759 1-4 EEL = -634.5221 VDWAALS = 2857.9618 - EELEC = -21339.2245 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59762.3831 - Density = 0.9945 - DV/DL = 46.5409 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 208.41 - SC_Etot= 4.3485 SC_EKtot= 4.3485 SC_EPtot = 0.0000 - SC_BOND= 1.4879 SC_ANGLE= 4.4942 SC_DIHED = 4.6164 - SC_14NB= 0.1345 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 232000 TIME(PS) = 484.000 TEMP(K) = 304.48 PRESS = 0.0 - Etot = -15439.4673 EKtot = 3593.7380 EPtot = -19033.2054 - BOND = 29.4966 ANGLE = 20.0011 DIHED = 19.9950 - 1-4 NB = 15.9812 1-4 EEL = -642.0191 VDWAALS = 2751.3115 - EELEC = -21227.9717 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59733.2268 - Density = 0.9937 - DV/DL = 19.9417 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 232000 TIME(PS) = 484.000 TEMP(K) = 304.48 PRESS = 0.0 - Etot = -15433.1346 EKtot = 3600.0708 EPtot = -19033.2054 - BOND = 29.4966 ANGLE = 20.0011 DIHED = 19.9950 - 1-4 NB = 15.9812 1-4 EEL = -642.0191 VDWAALS = 2751.3115 - EELEC = -21227.9717 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59733.2268 - Density = 0.9950 - DV/DL = 19.9417 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 345.25 - SC_Etot= 7.2039 SC_EKtot= 7.2039 SC_EPtot = 0.0000 - SC_BOND= 1.1204 SC_ANGLE= 1.3018 SC_DIHED = 5.0277 - SC_14NB= 0.5339 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 233000 TIME(PS) = 486.000 TEMP(K) = 297.13 PRESS = 0.0 - Etot = -15407.3432 EKtot = 3507.0129 EPtot = -18914.3562 - BOND = 24.6662 ANGLE = 17.7693 DIHED = 16.9042 - 1-4 NB = 16.7079 1-4 EEL = -638.9309 VDWAALS = 2846.5848 - EELEC = -21198.0577 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59438.8840 - Density = 0.9987 - DV/DL = 32.5316 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 233000 TIME(PS) = 486.000 TEMP(K) = 296.85 PRESS = 0.0 - Etot = -15404.5178 EKtot = 3509.8384 EPtot = -18914.3562 - BOND = 24.6662 ANGLE = 17.7693 DIHED = 16.9042 - 1-4 NB = 16.7079 1-4 EEL = -638.9309 VDWAALS = 2846.5848 - EELEC = -21198.0577 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59438.8840 - Density = 0.9999 - DV/DL = 32.5316 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 190.82 - SC_Etot= 3.9816 SC_EKtot= 3.9816 SC_EPtot = 0.0000 - SC_BOND= 1.8920 SC_ANGLE= 1.8075 SC_DIHED = 5.0808 - SC_14NB= 0.4733 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 234000 TIME(PS) = 488.000 TEMP(K) = 292.80 PRESS = 0.0 - Etot = -15575.9330 EKtot = 3455.8511 EPtot = -19031.7841 - BOND = 32.6153 ANGLE = 27.4673 DIHED = 18.2792 - 1-4 NB = 12.0387 1-4 EEL = -637.0964 VDWAALS = 2787.0443 - EELEC = -21272.1325 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.0750 - Density = 0.9910 - DV/DL = 34.5677 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 234000 TIME(PS) = 488.000 TEMP(K) = 292.91 PRESS = 0.0 - Etot = -15568.5160 EKtot = 3463.2681 EPtot = -19031.7841 - BOND = 32.6153 ANGLE = 27.4673 DIHED = 18.2792 - 1-4 NB = 12.0387 1-4 EEL = -637.0964 VDWAALS = 2787.0443 - EELEC = -21272.1325 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.0750 - Density = 0.9922 - DV/DL = 34.5677 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 415.28 - SC_Etot= 8.6650 SC_EKtot= 8.6650 SC_EPtot = 0.0000 - SC_BOND= 4.3005 SC_ANGLE= 2.3567 SC_DIHED = 2.9085 - SC_14NB= 0.5418 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 235000 TIME(PS) = 490.000 TEMP(K) = 297.02 PRESS = 0.0 - Etot = -15347.7637 EKtot = 3505.7188 EPtot = -18853.4824 - BOND = 27.5740 ANGLE = 22.2802 DIHED = 16.9809 - 1-4 NB = 16.0543 1-4 EEL = -637.1318 VDWAALS = 2763.7052 - EELEC = -21062.9453 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60458.2521 - Density = 0.9818 - DV/DL = 10.9696 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 235000 TIME(PS) = 490.000 TEMP(K) = 296.94 PRESS = 0.0 - Etot = -15342.4858 EKtot = 3510.9966 EPtot = -18853.4824 - BOND = 27.5740 ANGLE = 22.2802 DIHED = 16.9809 - 1-4 NB = 16.0543 1-4 EEL = -637.1318 VDWAALS = 2763.7052 - EELEC = -21062.9453 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60458.2521 - Density = 0.9830 - DV/DL = 10.9696 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 267.19 - SC_Etot= 5.5750 SC_EKtot= 5.5750 SC_EPtot = 0.0000 - SC_BOND= 1.3741 SC_ANGLE= 2.3664 SC_DIHED = 3.8442 - SC_14NB= 0.4380 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 236000 TIME(PS) = 492.000 TEMP(K) = 298.44 PRESS = 0.0 - Etot = -15350.7398 EKtot = 3522.5049 EPtot = -18873.2447 - BOND = 28.0761 ANGLE = 19.6178 DIHED = 15.6232 - 1-4 NB = 18.0804 1-4 EEL = -646.6407 VDWAALS = 2690.0756 - EELEC = -20998.0773 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61234.0158 - Density = 0.9694 - DV/DL = 35.4153 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 236000 TIME(PS) = 492.000 TEMP(K) = 298.64 PRESS = 0.0 - Etot = -15342.2220 EKtot = 3531.0227 EPtot = -18873.2447 - BOND = 28.0761 ANGLE = 19.6178 DIHED = 15.6232 - 1-4 NB = 18.0804 1-4 EEL = -646.6407 VDWAALS = 2690.0756 - EELEC = -20998.0773 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61234.0158 - Density = 0.9706 - DV/DL = 35.4153 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 425.07 - SC_Etot= 8.8693 SC_EKtot= 8.8693 SC_EPtot = 0.0000 - SC_BOND= 1.5430 SC_ANGLE= 1.4828 SC_DIHED = 3.2701 - SC_14NB= 0.4185 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 237000 TIME(PS) = 494.000 TEMP(K) = 301.59 PRESS = 0.0 - Etot = -15354.1464 EKtot = 3559.6807 EPtot = -18913.8270 - BOND = 24.5169 ANGLE = 18.8509 DIHED = 17.3335 - 1-4 NB = 14.1494 1-4 EEL = -640.7155 VDWAALS = 2724.2302 - EELEC = -21072.1924 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61297.4976 - Density = 0.9684 - DV/DL = 42.7598 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 237000 TIME(PS) = 494.000 TEMP(K) = 301.69 PRESS = 0.0 - Etot = -15346.7018 EKtot = 3567.1252 EPtot = -18913.8270 - BOND = 24.5169 ANGLE = 18.8509 DIHED = 17.3335 - 1-4 NB = 14.1494 1-4 EEL = -640.7155 VDWAALS = 2724.2302 - EELEC = -21072.1924 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61297.4976 - Density = 0.9696 - DV/DL = 42.7598 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 371.93 - SC_Etot= 7.7606 SC_EKtot= 7.7606 SC_EPtot = 0.0000 - SC_BOND= 2.3669 SC_ANGLE= 3.0216 SC_DIHED = 5.4240 - SC_14NB= 0.1418 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 238000 TIME(PS) = 496.000 TEMP(K) = 296.79 PRESS = 0.0 - Etot = -15429.0420 EKtot = 3503.0417 EPtot = -18932.0837 - BOND = 25.9187 ANGLE = 25.5056 DIHED = 14.9503 - 1-4 NB = 15.1490 1-4 EEL = -640.5746 VDWAALS = 2821.4762 - EELEC = -21194.5088 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61140.7171 - Density = 0.9709 - DV/DL = 47.1365 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 238000 TIME(PS) = 496.000 TEMP(K) = 296.93 PRESS = 0.0 - Etot = -15421.2537 EKtot = 3510.8301 EPtot = -18932.0837 - BOND = 25.9187 ANGLE = 25.5056 DIHED = 14.9503 - 1-4 NB = 15.1490 1-4 EEL = -640.5746 VDWAALS = 2821.4762 - EELEC = -21194.5088 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61140.7171 - Density = 0.9721 - DV/DL = 47.1365 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 447.27 - SC_Etot= 9.3324 SC_EKtot= 9.3324 SC_EPtot = 0.0000 - SC_BOND= 0.6532 SC_ANGLE= 0.6718 SC_DIHED = 4.6287 - SC_14NB= 0.2727 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 239000 TIME(PS) = 498.000 TEMP(K) = 297.14 PRESS = 0.0 - Etot = -15453.9155 EKtot = 3507.1479 EPtot = -18961.0634 - BOND = 27.3877 ANGLE = 27.6953 DIHED = 16.6077 - 1-4 NB = 14.7410 1-4 EEL = -640.9198 VDWAALS = 2780.3645 - EELEC = -21186.9398 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60956.6360 - Density = 0.9738 - DV/DL = 19.8458 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 239000 TIME(PS) = 498.000 TEMP(K) = 297.02 PRESS = 0.0 - Etot = -15449.2080 EKtot = 3511.8555 EPtot = -18961.0634 - BOND = 27.3877 ANGLE = 27.6953 DIHED = 16.6077 - 1-4 NB = 14.7410 1-4 EEL = -640.9198 VDWAALS = 2780.3645 - EELEC = -21186.9398 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60956.6360 - Density = 0.9750 - DV/DL = 19.8458 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 236.74 - SC_Etot= 4.9397 SC_EKtot= 4.9397 SC_EPtot = 0.0000 - SC_BOND= 0.8865 SC_ANGLE= 2.8212 SC_DIHED = 3.0142 - SC_14NB= 1.7223 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 240000 TIME(PS) = 500.000 TEMP(K) = 304.03 PRESS = 0.0 - Etot = -15258.0617 EKtot = 3588.3962 EPtot = -18846.4579 - BOND = 32.3376 ANGLE = 21.2181 DIHED = 19.6958 - 1-4 NB = 14.5303 1-4 EEL = -638.7565 VDWAALS = 2724.3479 - EELEC = -21019.8311 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60668.6293 - Density = 0.9784 - DV/DL = 23.9026 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 240000 TIME(PS) = 500.000 TEMP(K) = 303.82 PRESS = 0.0 - Etot = -15254.1513 EKtot = 3592.3066 EPtot = -18846.4579 - BOND = 32.3376 ANGLE = 21.2181 DIHED = 19.6958 - 1-4 NB = 14.5303 1-4 EEL = -638.7565 VDWAALS = 2724.3479 - EELEC = -21019.8311 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60668.6293 - Density = 0.9796 - DV/DL = 23.9026 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 240.60 - SC_Etot= 5.0202 SC_EKtot= 5.0202 SC_EPtot = 0.0000 - SC_BOND= 4.3448 SC_ANGLE= 2.5244 SC_DIHED = 2.8375 - SC_14NB= 0.5576 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 241000 TIME(PS) = 502.000 TEMP(K) = 295.30 PRESS = 0.0 - Etot = -15632.2292 EKtot = 3485.4377 EPtot = -19117.6670 - BOND = 30.5506 ANGLE = 12.6596 DIHED = 23.2338 - 1-4 NB = 17.0451 1-4 EEL = -641.0106 VDWAALS = 2876.1491 - EELEC = -21436.2945 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60109.8294 - Density = 0.9875 - DV/DL = 29.2996 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 241000 TIME(PS) = 502.000 TEMP(K) = 295.03 PRESS = 0.0 - Etot = -15629.3232 EKtot = 3488.3438 EPtot = -19117.6670 - BOND = 30.5506 ANGLE = 12.6596 DIHED = 23.2338 - 1-4 NB = 17.0451 1-4 EEL = -641.0106 VDWAALS = 2876.1491 - EELEC = -21436.2945 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60109.8294 - Density = 0.9887 - DV/DL = 29.2996 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 178.39 - SC_Etot= 3.7222 SC_EKtot= 3.7222 SC_EPtot = 0.0000 - SC_BOND= 3.0147 SC_ANGLE= 1.1060 SC_DIHED = 3.8245 - SC_14NB= 0.2608 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 242000 TIME(PS) = 504.000 TEMP(K) = 310.78 PRESS = 0.0 - Etot = -15421.8891 EKtot = 3668.1211 EPtot = -19090.0102 - BOND = 36.8865 ANGLE = 19.4712 DIHED = 21.5527 - 1-4 NB = 15.1265 1-4 EEL = -638.6346 VDWAALS = 2649.4577 - EELEC = -21193.8702 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60362.3740 - Density = 0.9834 - DV/DL = 35.4123 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 242000 TIME(PS) = 504.000 TEMP(K) = 310.63 PRESS = 0.0 - Etot = -15417.1645 EKtot = 3672.8457 EPtot = -19090.0102 - BOND = 36.8865 ANGLE = 19.4712 DIHED = 21.5527 - 1-4 NB = 15.1265 1-4 EEL = -638.6346 VDWAALS = 2649.4577 - EELEC = -21193.8702 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60362.3740 - Density = 0.9846 - DV/DL = 35.4123 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 333.50 - SC_Etot= 6.9587 SC_EKtot= 6.9587 SC_EPtot = 0.0000 - SC_BOND= 3.9523 SC_ANGLE= 2.5574 SC_DIHED = 4.2883 - SC_14NB= 0.3573 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 243000 TIME(PS) = 506.000 TEMP(K) = 302.26 PRESS = 0.0 - Etot = -15587.5470 EKtot = 3567.5093 EPtot = -19155.0563 - BOND = 24.7557 ANGLE = 25.7573 DIHED = 17.4014 - 1-4 NB = 15.4883 1-4 EEL = -639.3897 VDWAALS = 2885.1307 - EELEC = -21484.2001 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60419.3856 - Density = 0.9825 - DV/DL = 29.3995 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 243000 TIME(PS) = 506.000 TEMP(K) = 301.90 PRESS = 0.0 - Etot = -15585.4584 EKtot = 3569.5979 EPtot = -19155.0563 - BOND = 24.7557 ANGLE = 25.7573 DIHED = 17.4014 - 1-4 NB = 15.4883 1-4 EEL = -639.3897 VDWAALS = 2885.1307 - EELEC = -21484.2001 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60419.3856 - Density = 0.9837 - DV/DL = 29.3995 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 132.99 - SC_Etot= 2.7750 SC_EKtot= 2.7750 SC_EPtot = 0.0000 - SC_BOND= 2.1976 SC_ANGLE= 1.3631 SC_DIHED = 3.7091 - SC_14NB= 0.2944 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 244000 TIME(PS) = 508.000 TEMP(K) = 296.30 PRESS = 0.0 - Etot = -15510.1725 EKtot = 3497.2246 EPtot = -19007.3971 - BOND = 21.6476 ANGLE = 22.4766 DIHED = 11.3613 - 1-4 NB = 14.6181 1-4 EEL = -635.0981 VDWAALS = 2746.4855 - EELEC = -21188.8880 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60404.7236 - Density = 0.9827 - DV/DL = 35.4065 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 244000 TIME(PS) = 508.000 TEMP(K) = 296.26 PRESS = 0.0 - Etot = -15504.4445 EKtot = 3502.9526 EPtot = -19007.3971 - BOND = 21.6476 ANGLE = 22.4766 DIHED = 11.3613 - 1-4 NB = 14.6181 1-4 EEL = -635.0981 VDWAALS = 2746.4855 - EELEC = -21188.8880 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60404.7236 - Density = 0.9839 - DV/DL = 35.4065 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 282.02 - SC_Etot= 5.8845 SC_EKtot= 5.8845 SC_EPtot = 0.0000 - SC_BOND= 2.6561 SC_ANGLE= 2.0637 SC_DIHED = 4.1317 - SC_14NB= 0.2408 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 245000 TIME(PS) = 510.000 TEMP(K) = 299.26 PRESS = 0.0 - Etot = -15479.7161 EKtot = 3532.1938 EPtot = -19011.9099 - BOND = 35.3139 ANGLE = 18.9151 DIHED = 23.4008 - 1-4 NB = 16.0808 1-4 EEL = -648.0407 VDWAALS = 2724.4606 - EELEC = -21182.0404 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59976.3718 - Density = 0.9897 - DV/DL = 33.4385 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 245000 TIME(PS) = 510.000 TEMP(K) = 299.16 PRESS = 0.0 - Etot = -15474.7588 EKtot = 3537.1511 EPtot = -19011.9099 - BOND = 35.3139 ANGLE = 18.9151 DIHED = 23.4008 - 1-4 NB = 16.0808 1-4 EEL = -648.0407 VDWAALS = 2724.4606 - EELEC = -21182.0404 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59976.3718 - Density = 0.9909 - DV/DL = 33.4385 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 276.69 - SC_Etot= 5.7733 SC_EKtot= 5.7733 SC_EPtot = 0.0000 - SC_BOND= 1.5948 SC_ANGLE= 3.1330 SC_DIHED = 5.2118 - SC_14NB= 0.2336 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 246000 TIME(PS) = 512.000 TEMP(K) = 302.28 PRESS = 0.0 - Etot = -15388.3224 EKtot = 3567.7498 EPtot = -18956.0721 - BOND = 22.8590 ANGLE = 26.1057 DIHED = 14.2965 - 1-4 NB = 14.6733 1-4 EEL = -641.7930 VDWAALS = 2752.2558 - EELEC = -21144.4694 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60313.3312 - Density = 0.9842 - DV/DL = 26.6100 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 246000 TIME(PS) = 512.000 TEMP(K) = 302.39 PRESS = 0.0 - Etot = -15380.6390 EKtot = 3575.4331 EPtot = -18956.0721 - BOND = 22.8590 ANGLE = 26.1057 DIHED = 14.2965 - 1-4 NB = 14.6733 1-4 EEL = -641.7930 VDWAALS = 2752.2558 - EELEC = -21144.4694 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60313.3312 - Density = 0.9854 - DV/DL = 26.6100 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 381.65 - SC_Etot= 7.9634 SC_EKtot= 7.9634 SC_EPtot = 0.0000 - SC_BOND= 4.7899 SC_ANGLE= 4.2108 SC_DIHED = 3.2148 - SC_14NB= 0.2348 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 247000 TIME(PS) = 514.000 TEMP(K) = 294.61 PRESS = 0.0 - Etot = -15537.1561 EKtot = 3477.2104 EPtot = -19014.3666 - BOND = 21.6805 ANGLE = 14.8802 DIHED = 15.9281 - 1-4 NB = 16.6568 1-4 EEL = -640.5274 VDWAALS = 2864.1279 - EELEC = -21307.1127 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60411.1807 - Density = 0.9826 - DV/DL = 41.6976 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 247000 TIME(PS) = 514.000 TEMP(K) = 294.80 PRESS = 0.0 - Etot = -15528.6925 EKtot = 3485.6741 EPtot = -19014.3666 - BOND = 21.6805 ANGLE = 14.8802 DIHED = 15.9281 - 1-4 NB = 16.6568 1-4 EEL = -640.5274 VDWAALS = 2864.1279 - EELEC = -21307.1127 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60411.1807 - Density = 0.9838 - DV/DL = 41.6976 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 436.02 - SC_Etot= 9.0978 SC_EKtot= 9.0978 SC_EPtot = 0.0000 - SC_BOND= 1.7015 SC_ANGLE= 4.0656 SC_DIHED = 4.6080 - SC_14NB= 0.1255 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 248000 TIME(PS) = 516.000 TEMP(K) = 299.73 PRESS = 0.0 - Etot = -15497.9821 EKtot = 3537.6958 EPtot = -19035.6779 - BOND = 27.6528 ANGLE = 17.5354 DIHED = 19.2030 - 1-4 NB = 13.4013 1-4 EEL = -640.0681 VDWAALS = 2868.1788 - EELEC = -21341.5811 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60227.3368 - Density = 0.9856 - DV/DL = 45.0604 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 248000 TIME(PS) = 516.000 TEMP(K) = 299.51 PRESS = 0.0 - Etot = -15494.2853 EKtot = 3541.3926 EPtot = -19035.6779 - BOND = 27.6528 ANGLE = 17.5354 DIHED = 19.2030 - 1-4 NB = 13.4013 1-4 EEL = -640.0681 VDWAALS = 2868.1788 - EELEC = -21341.5811 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60227.3368 - Density = 0.9868 - DV/DL = 45.0604 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 257.04 - SC_Etot= 5.3633 SC_EKtot= 5.3633 SC_EPtot = 0.0000 - SC_BOND= 3.0337 SC_ANGLE= 2.4387 SC_DIHED = 2.9724 - SC_14NB= 0.2422 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 249000 TIME(PS) = 518.000 TEMP(K) = 296.03 PRESS = 0.0 - Etot = -15587.3972 EKtot = 3494.0396 EPtot = -19081.4367 - BOND = 27.3031 ANGLE = 17.9694 DIHED = 19.6869 - 1-4 NB = 13.2957 1-4 EEL = -637.1812 VDWAALS = 2788.8217 - EELEC = -21311.3322 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60017.3666 - Density = 0.9890 - DV/DL = 39.2858 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 249000 TIME(PS) = 518.000 TEMP(K) = 295.98 PRESS = 0.0 - Etot = -15581.8232 EKtot = 3499.6135 EPtot = -19081.4367 - BOND = 27.3031 ANGLE = 17.9694 DIHED = 19.6869 - 1-4 NB = 13.2957 1-4 EEL = -637.1812 VDWAALS = 2788.8217 - EELEC = -21311.3322 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60017.3666 - Density = 0.9903 - DV/DL = 39.2858 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 291.03 - SC_Etot= 6.0724 SC_EKtot= 6.0724 SC_EPtot = 0.0000 - SC_BOND= 2.4061 SC_ANGLE= 3.4470 SC_DIHED = 4.9596 - SC_14NB= 0.2867 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 298.50 PRESS = 0.0 - Etot = -15493.3379 EKtot = 3523.2019 EPtot = -19016.5398 - BOND = 31.3688 ANGLE = 22.4828 DIHED = 12.7865 - 1-4 NB = 15.0913 1-4 EEL = -640.0132 VDWAALS = 2842.0232 - EELEC = -21300.2790 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60099.7114 - Density = 0.9877 - DV/DL = 48.8745 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 298.55 PRESS = 0.0 - Etot = -15486.5491 EKtot = 3529.9907 EPtot = -19016.5398 - BOND = 31.3688 ANGLE = 22.4828 DIHED = 12.7865 - 1-4 NB = 15.0913 1-4 EEL = -640.0132 VDWAALS = 2842.0232 - EELEC = -21300.2790 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60099.7114 - Density = 0.9889 - DV/DL = 48.8745 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 358.34 - SC_Etot= 7.4769 SC_EKtot= 7.4769 SC_EPtot = 0.0000 - SC_BOND= 4.4663 SC_ANGLE= 4.0924 SC_DIHED = 3.1912 - SC_14NB= 0.1200 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 299.20 PRESS = 0.0 - Etot = -15449.5139 EKtot = 3531.4929 EPtot = -18981.0067 - BOND = 29.2472 ANGLE = 20.0851 DIHED = 17.2654 - 1-4 NB = 15.0831 1-4 EEL = -640.1168 VDWAALS = 2770.9428 - EELEC = -21193.5135 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60277.1668 - Density = 0.9848 - DV/DL = 34.8544 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.92 PRESS = 0.0 - Etot = 74.2263 EKtot = 46.2099 EPtot = 62.7930 - BOND = 3.8008 ANGLE = 3.5302 DIHED = 3.4939 - 1-4 NB = 1.4248 1-4 EEL = 4.1988 VDWAALS = 68.1822 - EELEC = 102.7033 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 398.4564 - Density = 0.0065 - DV/DL = 11.1765 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 299.14 PRESS = 0.0 - Etot = -15444.0186 EKtot = 3536.9881 EPtot = -18981.0067 - BOND = 29.2472 ANGLE = 20.0851 DIHED = 17.2654 - 1-4 NB = 15.0831 1-4 EEL = -640.1168 VDWAALS = 2770.9428 - EELEC = -21193.5135 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60277.1668 - Density = 0.9860 - DV/DL = 34.8544 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 299.67 - SC_Etot= 16.2178 SC_EKtot= 6.2529 SC_EPtot = 9.9649 - SC_BOND= 2.8553 SC_ANGLE= 2.8981 SC_DIHED = 3.9433 - SC_14NB= 0.3694 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.91 PRESS = 0.0 - Etot = 74.1032 EKtot = 46.2219 EPtot = 62.7930 - BOND = 3.8008 ANGLE = 3.5302 DIHED = 3.4939 - 1-4 NB = 1.4248 1-4 EEL = 4.1988 VDWAALS = 68.1822 - EELEC = 102.7033 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 398.4564 - Density = 0.0065 - DV/DL = 11.1765 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 90.70 - SC_Etot= 3.0923 SC_EKtot= 1.8924 SC_EPtot = 2.4424 - SC_BOND= 1.5497 SC_ANGLE= 1.2680 SC_DIHED = 0.9012 - SC_14NB= 0.2481 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.91 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 34.4998 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3346 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 34.4998 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 251000 TIME(PS) = 522.000 TEMP(K) = 299.68 PRESS = 0.0 - Etot = -15460.7870 EKtot = 3537.1541 EPtot = -18997.9411 - BOND = 29.3686 ANGLE = 17.1802 DIHED = 11.0748 - 1-4 NB = 16.4840 1-4 EEL = -638.9839 VDWAALS = 2844.3332 - EELEC = -21277.3980 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59764.3717 - Density = 0.9932 - DV/DL = 26.4436 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 251000 TIME(PS) = 522.000 TEMP(K) = 299.76 PRESS = 0.0 - Etot = -15453.6945 EKtot = 3544.2466 EPtot = -18997.9411 - BOND = 29.3686 ANGLE = 17.1802 DIHED = 11.0748 - 1-4 NB = 16.4840 1-4 EEL = -638.9839 VDWAALS = 2844.3332 - EELEC = -21277.3980 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59764.3717 - Density = 0.9945 - DV/DL = 26.4436 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 361.08 - SC_Etot= 7.5340 SC_EKtot= 7.5340 SC_EPtot = 0.0000 - SC_BOND= 1.1229 SC_ANGLE= 2.1033 SC_DIHED = 4.0486 - SC_14NB= 0.7753 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 252000 TIME(PS) = 524.000 TEMP(K) = 293.56 PRESS = 0.0 - Etot = -15615.8570 EKtot = 3464.9229 EPtot = -19080.7798 - BOND = 28.4228 ANGLE = 18.4481 DIHED = 21.7333 - 1-4 NB = 16.3297 1-4 EEL = -641.6207 VDWAALS = 2695.7269 - EELEC = -21219.8200 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59727.9343 - Density = 0.9938 - DV/DL = 41.2979 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 252000 TIME(PS) = 524.000 TEMP(K) = 293.57 PRESS = 0.0 - Etot = -15609.6519 EKtot = 3471.1279 EPtot = -19080.7798 - BOND = 28.4228 ANGLE = 18.4481 DIHED = 21.7333 - 1-4 NB = 16.3297 1-4 EEL = -641.6207 VDWAALS = 2695.7269 - EELEC = -21219.8200 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59727.9343 - Density = 0.9951 - DV/DL = 41.2979 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 313.51 - SC_Etot= 6.5416 SC_EKtot= 6.5416 SC_EPtot = 0.0000 - SC_BOND= 3.1913 SC_ANGLE= 4.0480 SC_DIHED = 3.6233 - SC_14NB= 0.4127 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 253000 TIME(PS) = 526.000 TEMP(K) = 299.46 PRESS = 0.0 - Etot = -15386.7698 EKtot = 3534.4753 EPtot = -18921.2451 - BOND = 23.5301 ANGLE = 22.3183 DIHED = 26.5514 - 1-4 NB = 15.3205 1-4 EEL = -640.1223 VDWAALS = 2726.1384 - EELEC = -21094.9815 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60084.4845 - Density = 0.9879 - DV/DL = 31.1558 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 253000 TIME(PS) = 526.000 TEMP(K) = 299.47 PRESS = 0.0 - Etot = -15380.3711 EKtot = 3540.8740 EPtot = -18921.2451 - BOND = 23.5301 ANGLE = 22.3183 DIHED = 26.5514 - 1-4 NB = 15.3205 1-4 EEL = -640.1223 VDWAALS = 2726.1384 - EELEC = -21094.9815 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60084.4845 - Density = 0.9892 - DV/DL = 31.1558 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 310.19 - SC_Etot= 6.4724 SC_EKtot= 6.4724 SC_EPtot = 0.0000 - SC_BOND= 1.5462 SC_ANGLE= 2.4101 SC_DIHED = 6.2755 - SC_14NB= 0.1910 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 254000 TIME(PS) = 528.000 TEMP(K) = 299.53 PRESS = 0.0 - Etot = -15408.4821 EKtot = 3535.3035 EPtot = -18943.7856 - BOND = 31.7636 ANGLE = 19.2551 DIHED = 11.9502 - 1-4 NB = 13.0430 1-4 EEL = -636.0847 VDWAALS = 2765.5195 - EELEC = -21149.2322 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59770.9563 - Density = 0.9931 - DV/DL = 47.0395 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 254000 TIME(PS) = 528.000 TEMP(K) = 299.37 PRESS = 0.0 - Etot = -15404.1161 EKtot = 3539.6694 EPtot = -18943.7856 - BOND = 31.7636 ANGLE = 19.2551 DIHED = 11.9502 - 1-4 NB = 13.0430 1-4 EEL = -636.0847 VDWAALS = 2765.5195 - EELEC = -21149.2322 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59770.9563 - Density = 0.9943 - DV/DL = 47.0395 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 293.79 - SC_Etot= 6.1300 SC_EKtot= 6.1300 SC_EPtot = 0.0000 - SC_BOND= 3.7822 SC_ANGLE= 2.7598 SC_DIHED = 4.0850 - SC_14NB= 0.2716 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 255000 TIME(PS) = 530.000 TEMP(K) = 304.95 PRESS = 0.0 - Etot = -15455.0812 EKtot = 3599.2966 EPtot = -19054.3778 - BOND = 30.2020 ANGLE = 17.7633 DIHED = 16.8620 - 1-4 NB = 14.8520 1-4 EEL = -637.4458 VDWAALS = 2812.6650 - EELEC = -21309.2763 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59818.7630 - Density = 0.9923 - DV/DL = 46.3771 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 255000 TIME(PS) = 530.000 TEMP(K) = 304.53 PRESS = 0.0 - Etot = -15453.7187 EKtot = 3600.6592 EPtot = -19054.3778 - BOND = 30.2020 ANGLE = 17.7633 DIHED = 16.8620 - 1-4 NB = 14.8520 1-4 EEL = -637.4458 VDWAALS = 2812.6650 - EELEC = -21309.2763 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59818.7630 - Density = 0.9935 - DV/DL = 46.3771 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 129.74 - SC_Etot= 2.7072 SC_EKtot= 2.7072 SC_EPtot = 0.0000 - SC_BOND= 3.4045 SC_ANGLE= 2.0570 SC_DIHED = 5.3208 - SC_14NB= 0.0856 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 256000 TIME(PS) = 532.000 TEMP(K) = 301.00 PRESS = 0.0 - Etot = -15550.9509 EKtot = 3552.6296 EPtot = -19103.5805 - BOND = 29.6026 ANGLE = 18.7287 DIHED = 17.5477 - 1-4 NB = 16.4491 1-4 EEL = -642.8093 VDWAALS = 2690.7729 - EELEC = -21233.8722 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59410.8259 - Density = 0.9991 - DV/DL = 29.8310 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 256000 TIME(PS) = 532.000 TEMP(K) = 300.78 PRESS = 0.0 - Etot = -15547.1984 EKtot = 3556.3821 EPtot = -19103.5805 - BOND = 29.6026 ANGLE = 18.7287 DIHED = 17.5477 - 1-4 NB = 16.4491 1-4 EEL = -642.8093 VDWAALS = 2690.7729 - EELEC = -21233.8722 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59410.8259 - Density = 1.0004 - DV/DL = 29.8310 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 284.84 - SC_Etot= 5.9434 SC_EKtot= 5.9434 SC_EPtot = 0.0000 - SC_BOND= 1.9316 SC_ANGLE= 1.6940 SC_DIHED = 5.7750 - SC_14NB= 0.6331 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 257000 TIME(PS) = 534.000 TEMP(K) = 300.02 PRESS = 0.0 - Etot = -15531.0946 EKtot = 3541.0803 EPtot = -19072.1750 - BOND = 25.0086 ANGLE = 18.6859 DIHED = 14.7533 - 1-4 NB = 14.9262 1-4 EEL = -641.2475 VDWAALS = 2800.8785 - EELEC = -21305.1799 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59947.8568 - Density = 0.9902 - DV/DL = 38.0077 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 257000 TIME(PS) = 534.000 TEMP(K) = 300.18 PRESS = 0.0 - Etot = -15522.9166 EKtot = 3549.2583 EPtot = -19072.1750 - BOND = 25.0086 ANGLE = 18.6859 DIHED = 14.7533 - 1-4 NB = 14.9262 1-4 EEL = -641.2475 VDWAALS = 2800.8785 - EELEC = -21305.1799 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59947.8568 - Density = 0.9914 - DV/DL = 38.0077 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 393.18 - SC_Etot= 8.2038 SC_EKtot= 8.2038 SC_EPtot = 0.0000 - SC_BOND= 2.8074 SC_ANGLE= 3.1584 SC_DIHED = 5.0748 - SC_14NB= 0.4726 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 258000 TIME(PS) = 536.000 TEMP(K) = 291.14 PRESS = 0.0 - Etot = -15619.5914 EKtot = 3436.2549 EPtot = -19055.8463 - BOND = 30.6724 ANGLE = 19.2612 DIHED = 15.2427 - 1-4 NB = 12.7374 1-4 EEL = -639.3201 VDWAALS = 2800.6624 - EELEC = -21295.1023 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60227.4073 - Density = 0.9856 - DV/DL = 36.1319 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 258000 TIME(PS) = 536.000 TEMP(K) = 291.08 PRESS = 0.0 - Etot = -15614.1947 EKtot = 3441.6516 EPtot = -19055.8463 - BOND = 30.6724 ANGLE = 19.2612 DIHED = 15.2427 - 1-4 NB = 12.7374 1-4 EEL = -639.3201 VDWAALS = 2800.6624 - EELEC = -21295.1023 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60227.4073 - Density = 0.9868 - DV/DL = 36.1319 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 284.21 - SC_Etot= 5.9303 SC_EKtot= 5.9303 SC_EPtot = 0.0000 - SC_BOND= 1.8076 SC_ANGLE= 2.5952 SC_DIHED = 2.9298 - SC_14NB= 0.7799 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 259000 TIME(PS) = 538.000 TEMP(K) = 298.14 PRESS = 0.0 - Etot = -15542.4842 EKtot = 3518.9651 EPtot = -19061.4493 - BOND = 27.8347 ANGLE = 20.4981 DIHED = 17.4621 - 1-4 NB = 13.0847 1-4 EEL = -629.1979 VDWAALS = 2809.2106 - EELEC = -21320.3416 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59974.9682 - Density = 0.9897 - DV/DL = 31.2287 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 259000 TIME(PS) = 538.000 TEMP(K) = 298.06 PRESS = 0.0 - Etot = -15537.2271 EKtot = 3524.2222 EPtot = -19061.4493 - BOND = 27.8347 ANGLE = 20.4981 DIHED = 17.4621 - 1-4 NB = 13.0847 1-4 EEL = -629.1979 VDWAALS = 2809.2106 - EELEC = -21320.3416 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59974.9682 - Density = 0.9910 - DV/DL = 31.2287 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 263.23 - SC_Etot= 5.4924 SC_EKtot= 5.4924 SC_EPtot = 0.0000 - SC_BOND= 2.0759 SC_ANGLE= 2.6249 SC_DIHED = 4.4513 - SC_14NB= 0.6712 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 260000 TIME(PS) = 540.000 TEMP(K) = 296.72 PRESS = 0.0 - Etot = -15516.6150 EKtot = 3502.1794 EPtot = -19018.7944 - BOND = 32.7848 ANGLE = 16.2187 DIHED = 18.5605 - 1-4 NB = 15.1888 1-4 EEL = -640.3997 VDWAALS = 2746.1418 - EELEC = -21207.2892 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60318.7261 - Density = 0.9841 - DV/DL = 30.7877 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 260000 TIME(PS) = 540.000 TEMP(K) = 296.48 PRESS = 0.0 - Etot = -15513.3183 EKtot = 3505.4761 EPtot = -19018.7944 - BOND = 32.7848 ANGLE = 16.2187 DIHED = 18.5605 - 1-4 NB = 15.1888 1-4 EEL = -640.3997 VDWAALS = 2746.1418 - EELEC = -21207.2892 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60318.7261 - Density = 0.9853 - DV/DL = 30.7877 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 171.19 - SC_Etot= 3.5720 SC_EKtot= 3.5720 SC_EPtot = 0.0000 - SC_BOND= 2.3178 SC_ANGLE= 1.0048 SC_DIHED = 4.1172 - SC_14NB= 0.2708 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 261000 TIME(PS) = 542.000 TEMP(K) = 298.03 PRESS = 0.0 - Etot = -15622.9139 EKtot = 3517.6831 EPtot = -19140.5970 - BOND = 25.4294 ANGLE = 20.3778 DIHED = 20.9807 - 1-4 NB = 14.1470 1-4 EEL = -636.8321 VDWAALS = 2740.0076 - EELEC = -21324.7074 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60065.6218 - Density = 0.9882 - DV/DL = 31.2627 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 261000 TIME(PS) = 542.000 TEMP(K) = 298.31 PRESS = 0.0 - Etot = -15613.4837 EKtot = 3527.1133 EPtot = -19140.5970 - BOND = 25.4294 ANGLE = 20.3778 DIHED = 20.9807 - 1-4 NB = 14.1470 1-4 EEL = -636.8321 VDWAALS = 2740.0076 - EELEC = -21324.7074 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60065.6218 - Density = 0.9895 - DV/DL = 31.2627 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 487.05 - SC_Etot= 10.1625 SC_EKtot= 10.1625 SC_EPtot = 0.0000 - SC_BOND= 3.3716 SC_ANGLE= 2.6053 SC_DIHED = 2.9676 - SC_14NB= 0.5361 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 262000 TIME(PS) = 544.000 TEMP(K) = 299.89 PRESS = 0.0 - Etot = -15527.3612 EKtot = 3539.5964 EPtot = -19066.9576 - BOND = 35.0545 ANGLE = 18.9593 DIHED = 15.8446 - 1-4 NB = 15.7388 1-4 EEL = -645.0020 VDWAALS = 2877.0054 - EELEC = -21384.5583 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59955.8249 - Density = 0.9901 - DV/DL = 31.2374 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 262000 TIME(PS) = 544.000 TEMP(K) = 299.89 PRESS = 0.0 - Etot = -15521.1126 EKtot = 3545.8450 EPtot = -19066.9576 - BOND = 35.0545 ANGLE = 18.9593 DIHED = 15.8446 - 1-4 NB = 15.7388 1-4 EEL = -645.0020 VDWAALS = 2877.0054 - EELEC = -21384.5583 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59955.8249 - Density = 0.9913 - DV/DL = 31.2374 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 310.80 - SC_Etot= 6.4851 SC_EKtot= 6.4851 SC_EPtot = 0.0000 - SC_BOND= 0.7660 SC_ANGLE= 5.4468 SC_DIHED = 3.5951 - SC_14NB= 0.2183 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 263000 TIME(PS) = 546.000 TEMP(K) = 299.50 PRESS = 0.0 - Etot = -15389.6317 EKtot = 3535.0193 EPtot = -18924.6510 - BOND = 30.5616 ANGLE = 24.5116 DIHED = 21.1183 - 1-4 NB = 15.7388 1-4 EEL = -637.8504 VDWAALS = 2786.4278 - EELEC = -21165.1587 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60319.8979 - Density = 0.9841 - DV/DL = 47.0134 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 263000 TIME(PS) = 546.000 TEMP(K) = 299.28 PRESS = 0.0 - Etot = -15386.0687 EKtot = 3538.5823 EPtot = -18924.6510 - BOND = 30.5616 ANGLE = 24.5116 DIHED = 21.1183 - 1-4 NB = 15.7388 1-4 EEL = -637.8504 VDWAALS = 2786.4278 - EELEC = -21165.1587 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60319.8979 - Density = 0.9853 - DV/DL = 47.0134 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 201.66 - SC_Etot= 4.2078 SC_EKtot= 4.2078 SC_EPtot = 0.0000 - SC_BOND= 2.5806 SC_ANGLE= 3.5365 SC_DIHED = 5.3296 - SC_14NB= 0.0784 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 264000 TIME(PS) = 548.000 TEMP(K) = 297.27 PRESS = 0.0 - Etot = -15508.1076 EKtot = 3508.7112 EPtot = -19016.8188 - BOND = 26.2123 ANGLE = 18.0847 DIHED = 19.5315 - 1-4 NB = 15.4345 1-4 EEL = -643.6716 VDWAALS = 2862.0338 - EELEC = -21314.4440 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.1952 - Density = 0.9862 - DV/DL = 50.1633 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 264000 TIME(PS) = 548.000 TEMP(K) = 297.15 PRESS = 0.0 - Etot = -15503.3803 EKtot = 3513.4385 EPtot = -19016.8188 - BOND = 26.2123 ANGLE = 18.0847 DIHED = 19.5315 - 1-4 NB = 15.4345 1-4 EEL = -643.6716 VDWAALS = 2862.0338 - EELEC = -21314.4440 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.1952 - Density = 0.9874 - DV/DL = 50.1633 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 245.54 - SC_Etot= 5.1233 SC_EKtot= 5.1233 SC_EPtot = 0.0000 - SC_BOND= 6.4780 SC_ANGLE= 3.9840 SC_DIHED = 2.9566 - SC_14NB= 0.4888 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 265000 TIME(PS) = 550.000 TEMP(K) = 297.65 PRESS = 0.0 - Etot = -15473.5378 EKtot = 3513.1284 EPtot = -18986.6662 - BOND = 26.0315 ANGLE = 14.8977 DIHED = 18.3925 - 1-4 NB = 15.6991 1-4 EEL = -636.2702 VDWAALS = 2713.9201 - EELEC = -21139.3370 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60009.1007 - Density = 0.9892 - DV/DL = 40.4430 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 265000 TIME(PS) = 550.000 TEMP(K) = 297.45 PRESS = 0.0 - Etot = -15469.7177 EKtot = 3516.9485 EPtot = -18986.6662 - BOND = 26.0315 ANGLE = 14.8977 DIHED = 18.3925 - 1-4 NB = 15.6991 1-4 EEL = -636.2702 VDWAALS = 2713.9201 - EELEC = -21139.3370 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60009.1007 - Density = 0.9904 - DV/DL = 40.4430 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 241.50 - SC_Etot= 5.0391 SC_EKtot= 5.0391 SC_EPtot = 0.0000 - SC_BOND= 3.2338 SC_ANGLE= 2.3280 SC_DIHED = 2.7332 - SC_14NB= 0.2548 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 266000 TIME(PS) = 552.000 TEMP(K) = 297.26 PRESS = 0.0 - Etot = -15535.2462 EKtot = 3508.5535 EPtot = -19043.7997 - BOND = 31.4830 ANGLE = 21.1271 DIHED = 18.1607 - 1-4 NB = 16.1240 1-4 EEL = -641.0101 VDWAALS = 2843.9310 - EELEC = -21333.6154 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60064.2191 - Density = 0.9883 - DV/DL = 27.7755 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 266000 TIME(PS) = 552.000 TEMP(K) = 297.12 PRESS = 0.0 - Etot = -15530.7675 EKtot = 3513.0322 EPtot = -19043.7997 - BOND = 31.4830 ANGLE = 21.1271 DIHED = 18.1607 - 1-4 NB = 16.1240 1-4 EEL = -641.0101 VDWAALS = 2843.9310 - EELEC = -21333.6154 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60064.2191 - Density = 0.9895 - DV/DL = 27.7755 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 241.37 - SC_Etot= 5.0364 SC_EKtot= 5.0364 SC_EPtot = 0.0000 - SC_BOND= 3.3143 SC_ANGLE= 5.0792 SC_DIHED = 2.8455 - SC_14NB= 0.1625 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 267000 TIME(PS) = 554.000 TEMP(K) = 305.39 PRESS = 0.0 - Etot = -15387.1410 EKtot = 3604.5405 EPtot = -18991.6815 - BOND = 27.0513 ANGLE = 32.3843 DIHED = 19.4953 - 1-4 NB = 13.3247 1-4 EEL = -637.6607 VDWAALS = 2738.0964 - EELEC = -21184.3727 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60494.4956 - Density = 0.9812 - DV/DL = 28.3101 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 267000 TIME(PS) = 554.000 TEMP(K) = 305.31 PRESS = 0.0 - Etot = -15381.7762 EKtot = 3609.9053 EPtot = -18991.6815 - BOND = 27.0513 ANGLE = 32.3843 DIHED = 19.4953 - 1-4 NB = 13.3247 1-4 EEL = -637.6607 VDWAALS = 2738.0964 - EELEC = -21184.3727 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60494.4956 - Density = 0.9825 - DV/DL = 28.3101 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 278.03 - SC_Etot= 5.8012 SC_EKtot= 5.8012 SC_EPtot = 0.0000 - SC_BOND= 2.3064 SC_ANGLE= 1.4110 SC_DIHED = 3.1314 - SC_14NB= 0.4282 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 268000 TIME(PS) = 556.000 TEMP(K) = 298.62 PRESS = 0.0 - Etot = -15504.7130 EKtot = 3524.6064 EPtot = -19029.3195 - BOND = 33.5663 ANGLE = 27.5751 DIHED = 11.4423 - 1-4 NB = 15.6789 1-4 EEL = -637.0135 VDWAALS = 2868.2550 - EELEC = -21348.8237 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60187.9010 - Density = 0.9862 - DV/DL = 29.3114 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 268000 TIME(PS) = 556.000 TEMP(K) = 298.64 PRESS = 0.0 - Etot = -15498.2204 EKtot = 3531.0991 EPtot = -19029.3195 - BOND = 33.5663 ANGLE = 27.5751 DIHED = 11.4423 - 1-4 NB = 15.6789 1-4 EEL = -637.0135 VDWAALS = 2868.2550 - EELEC = -21348.8237 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60187.9010 - Density = 0.9875 - DV/DL = 29.3114 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 325.25 - SC_Etot= 6.7865 SC_EKtot= 6.7865 SC_EPtot = 0.0000 - SC_BOND= 1.9711 SC_ANGLE= 1.9085 SC_DIHED = 4.1124 - SC_14NB= 0.1960 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 269000 TIME(PS) = 558.000 TEMP(K) = 298.19 PRESS = 0.0 - Etot = -15353.6815 EKtot = 3519.5503 EPtot = -18873.2317 - BOND = 26.7295 ANGLE = 15.5043 DIHED = 14.1475 - 1-4 NB = 17.4012 1-4 EEL = -640.1776 VDWAALS = 2684.5404 - EELEC = -20991.3769 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60414.3991 - Density = 0.9825 - DV/DL = 38.6244 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 269000 TIME(PS) = 558.000 TEMP(K) = 298.29 PRESS = 0.0 - Etot = -15346.3089 EKtot = 3526.9229 EPtot = -18873.2317 - BOND = 26.7295 ANGLE = 15.5043 DIHED = 14.1475 - 1-4 NB = 17.4012 1-4 EEL = -640.1776 VDWAALS = 2684.5404 - EELEC = -20991.3769 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60414.3991 - Density = 0.9838 - DV/DL = 38.6244 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 376.37 - SC_Etot= 7.8532 SC_EKtot= 7.8532 SC_EPtot = 0.0000 - SC_BOND= 3.3423 SC_ANGLE= 1.1752 SC_DIHED = 3.2079 - SC_14NB= 0.1733 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 270000 TIME(PS) = 560.000 TEMP(K) = 302.42 PRESS = 0.0 - Etot = -15412.5700 EKtot = 3569.4932 EPtot = -18982.0632 - BOND = 21.3029 ANGLE = 18.9442 DIHED = 15.3150 - 1-4 NB = 14.2386 1-4 EEL = -634.8840 VDWAALS = 2702.0583 - EELEC = -21119.0384 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60547.1487 - Density = 0.9804 - DV/DL = 35.0564 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 270000 TIME(PS) = 560.000 TEMP(K) = 302.12 PRESS = 0.0 - Etot = -15409.8657 EKtot = 3572.1975 EPtot = -18982.0632 - BOND = 21.3029 ANGLE = 18.9442 DIHED = 15.3150 - 1-4 NB = 14.2386 1-4 EEL = -634.8840 VDWAALS = 2702.0583 - EELEC = -21119.0384 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60547.1487 - Density = 0.9816 - DV/DL = 35.0564 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 204.05 - SC_Etot= 4.2577 SC_EKtot= 4.2577 SC_EPtot = 0.0000 - SC_BOND= 5.9718 SC_ANGLE= 2.0728 SC_DIHED = 2.8885 - SC_14NB= 0.2162 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 271000 TIME(PS) = 562.000 TEMP(K) = 298.19 PRESS = 0.0 - Etot = -15504.6514 EKtot = 3519.4976 EPtot = -19024.1490 - BOND = 28.5562 ANGLE = 15.7794 DIHED = 17.8170 - 1-4 NB = 17.2046 1-4 EEL = -641.4804 VDWAALS = 2885.1681 - EELEC = -21347.1939 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60122.9924 - Density = 0.9873 - DV/DL = 31.2081 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 271000 TIME(PS) = 562.000 TEMP(K) = 298.22 PRESS = 0.0 - Etot = -15498.0186 EKtot = 3526.1304 EPtot = -19024.1490 - BOND = 28.5562 ANGLE = 15.7794 DIHED = 17.8170 - 1-4 NB = 17.2046 1-4 EEL = -641.4804 VDWAALS = 2885.1681 - EELEC = -21347.1939 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60122.9924 - Density = 0.9885 - DV/DL = 31.2081 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 370.52 - SC_Etot= 7.7310 SC_EKtot= 7.7310 SC_EPtot = 0.0000 - SC_BOND= 3.9536 SC_ANGLE= 1.6893 SC_DIHED = 2.8161 - SC_14NB= 0.6673 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 272000 TIME(PS) = 564.000 TEMP(K) = 296.41 PRESS = 0.0 - Etot = -15547.6649 EKtot = 3498.4502 EPtot = -19046.1151 - BOND = 27.1358 ANGLE = 19.2496 DIHED = 21.3542 - 1-4 NB = 15.2946 1-4 EEL = -646.2727 VDWAALS = 2788.7619 - EELEC = -21271.6386 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60101.8435 - Density = 0.9877 - DV/DL = 62.2087 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 272000 TIME(PS) = 564.000 TEMP(K) = 296.44 PRESS = 0.0 - Etot = -15541.0900 EKtot = 3505.0251 EPtot = -19046.1151 - BOND = 27.1358 ANGLE = 19.2496 DIHED = 21.3542 - 1-4 NB = 15.2946 1-4 EEL = -646.2727 VDWAALS = 2788.7619 - EELEC = -21271.6386 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60101.8435 - Density = 0.9889 - DV/DL = 62.2087 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 331.62 - SC_Etot= 6.9194 SC_EKtot= 6.9194 SC_EPtot = 0.0000 - SC_BOND= 4.8716 SC_ANGLE= 3.4094 SC_DIHED = 4.9980 - SC_14NB= 0.4605 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 273000 TIME(PS) = 566.000 TEMP(K) = 299.06 PRESS = 0.0 - Etot = -15475.0103 EKtot = 3529.7927 EPtot = -19004.8031 - BOND = 29.6583 ANGLE = 18.0201 DIHED = 17.8958 - 1-4 NB = 16.2732 1-4 EEL = -640.6039 VDWAALS = 2803.9335 - EELEC = -21249.9800 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59960.6343 - Density = 0.9900 - DV/DL = 48.3465 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 273000 TIME(PS) = 566.000 TEMP(K) = 298.95 PRESS = 0.0 - Etot = -15470.1085 EKtot = 3534.6946 EPtot = -19004.8031 - BOND = 29.6583 ANGLE = 18.0201 DIHED = 17.8958 - 1-4 NB = 16.2732 1-4 EEL = -640.6039 VDWAALS = 2803.9335 - EELEC = -21249.9800 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59960.6343 - Density = 0.9912 - DV/DL = 48.3465 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 331.31 - SC_Etot= 6.9129 SC_EKtot= 6.9129 SC_EPtot = 0.0000 - SC_BOND= 3.5456 SC_ANGLE= 2.7703 SC_DIHED = 4.2102 - SC_14NB= 0.4975 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 274000 TIME(PS) = 568.000 TEMP(K) = 297.93 PRESS = 0.0 - Etot = -15565.4751 EKtot = 3516.3975 EPtot = -19081.8725 - BOND = 29.9433 ANGLE = 20.4951 DIHED = 16.8546 - 1-4 NB = 13.6043 1-4 EEL = -640.9734 VDWAALS = 2848.7483 - EELEC = -21370.5447 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60004.3608 - Density = 0.9893 - DV/DL = 25.7153 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 274000 TIME(PS) = 568.000 TEMP(K) = 297.88 PRESS = 0.0 - Etot = -15559.7702 EKtot = 3522.1023 EPtot = -19081.8725 - BOND = 29.9433 ANGLE = 20.4951 DIHED = 16.8546 - 1-4 NB = 13.6043 1-4 EEL = -640.9734 VDWAALS = 2848.7483 - EELEC = -21370.5447 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60004.3608 - Density = 0.9905 - DV/DL = 25.7153 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 321.00 - SC_Etot= 6.6978 SC_EKtot= 6.6978 SC_EPtot = 0.0000 - SC_BOND= 2.5406 SC_ANGLE= 4.0349 SC_DIHED = 3.3144 - SC_14NB= 0.2374 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 275000 TIME(PS) = 570.000 TEMP(K) = 295.70 PRESS = 0.0 - Etot = -15601.9023 EKtot = 3490.1272 EPtot = -19092.0295 - BOND = 26.6816 ANGLE = 19.8449 DIHED = 17.5478 - 1-4 NB = 18.6658 1-4 EEL = -644.6055 VDWAALS = 2742.9340 - EELEC = -21273.0981 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60431.4224 - Density = 0.9823 - DV/DL = 25.2091 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 275000 TIME(PS) = 570.000 TEMP(K) = 295.69 PRESS = 0.0 - Etot = -15595.9077 EKtot = 3496.1218 EPtot = -19092.0295 - BOND = 26.6816 ANGLE = 19.8449 DIHED = 17.5478 - 1-4 NB = 18.6658 1-4 EEL = -644.6055 VDWAALS = 2742.9340 - EELEC = -21273.0981 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60431.4224 - Density = 0.9835 - DV/DL = 25.2091 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 340.03 - SC_Etot= 7.0949 SC_EKtot= 7.0949 SC_EPtot = 0.0000 - SC_BOND= 1.2015 SC_ANGLE= 1.4410 SC_DIHED = 5.7585 - SC_14NB= 1.0809 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 276000 TIME(PS) = 572.000 TEMP(K) = 289.78 PRESS = 0.0 - Etot = -15487.4965 EKtot = 3420.2434 EPtot = -18907.7399 - BOND = 30.2209 ANGLE = 17.6634 DIHED = 29.8283 - 1-4 NB = 13.7075 1-4 EEL = -639.9827 VDWAALS = 2781.7876 - EELEC = -21140.9650 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60041.6778 - Density = 0.9886 - DV/DL = 17.8492 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 276000 TIME(PS) = 572.000 TEMP(K) = 289.74 PRESS = 0.0 - Etot = -15481.9657 EKtot = 3425.7742 EPtot = -18907.7399 - BOND = 30.2209 ANGLE = 17.6634 DIHED = 29.8283 - 1-4 NB = 13.7075 1-4 EEL = -639.9827 VDWAALS = 2781.7876 - EELEC = -21140.9650 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60041.6778 - Density = 0.9899 - DV/DL = 17.8492 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 309.50 - SC_Etot= 6.4579 SC_EKtot= 6.4579 SC_EPtot = 0.0000 - SC_BOND= 3.5619 SC_ANGLE= 3.5201 SC_DIHED = 4.0643 - SC_14NB= 0.8169 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 277000 TIME(PS) = 574.000 TEMP(K) = 303.29 PRESS = 0.0 - Etot = -15514.5070 EKtot = 3579.7144 EPtot = -19094.2214 - BOND = 27.7612 ANGLE = 14.9556 DIHED = 19.7680 - 1-4 NB = 13.7716 1-4 EEL = -633.8007 VDWAALS = 2837.1693 - EELEC = -21373.8464 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60084.4412 - Density = 0.9879 - DV/DL = 38.1615 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 277000 TIME(PS) = 574.000 TEMP(K) = 303.34 PRESS = 0.0 - Etot = -15507.6452 EKtot = 3586.5762 EPtot = -19094.2214 - BOND = 27.7612 ANGLE = 14.9556 DIHED = 19.7680 - 1-4 NB = 13.7716 1-4 EEL = -633.8007 VDWAALS = 2837.1693 - EELEC = -21373.8464 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60084.4412 - Density = 0.9892 - DV/DL = 38.1615 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 366.47 - SC_Etot= 7.6467 SC_EKtot= 7.6467 SC_EPtot = 0.0000 - SC_BOND= 5.6600 SC_ANGLE= 1.3924 SC_DIHED = 5.9126 - SC_14NB= 0.0287 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 278000 TIME(PS) = 576.000 TEMP(K) = 294.81 PRESS = 0.0 - Etot = -15521.9124 EKtot = 3479.5762 EPtot = -19001.4886 - BOND = 36.2937 ANGLE = 17.7087 DIHED = 13.9689 - 1-4 NB = 17.0327 1-4 EEL = -638.5361 VDWAALS = 2918.9789 - EELEC = -21366.9354 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60166.5791 - Density = 0.9866 - DV/DL = 23.0168 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 278000 TIME(PS) = 576.000 TEMP(K) = 294.86 PRESS = 0.0 - Etot = -15515.1673 EKtot = 3486.3213 EPtot = -19001.4886 - BOND = 36.2937 ANGLE = 17.7087 DIHED = 13.9689 - 1-4 NB = 17.0327 1-4 EEL = -638.5361 VDWAALS = 2918.9789 - EELEC = -21366.9354 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60166.5791 - Density = 0.9878 - DV/DL = 23.0168 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 442.08 - SC_Etot= 9.2243 SC_EKtot= 9.2243 SC_EPtot = 0.0000 - SC_BOND= 1.5569 SC_ANGLE= 2.8025 SC_DIHED = 2.9365 - SC_14NB= 0.5763 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 279000 TIME(PS) = 578.000 TEMP(K) = 299.48 PRESS = 0.0 - Etot = -15445.0191 EKtot = 3534.7705 EPtot = -18979.7896 - BOND = 37.9291 ANGLE = 23.8646 DIHED = 18.7935 - 1-4 NB = 14.5778 1-4 EEL = -640.7211 VDWAALS = 2957.6856 - EELEC = -21391.9190 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59719.1965 - Density = 0.9940 - DV/DL = 47.9205 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 279000 TIME(PS) = 578.000 TEMP(K) = 299.55 PRESS = 0.0 - Etot = -15437.9590 EKtot = 3541.8306 EPtot = -18979.7896 - BOND = 37.9291 ANGLE = 23.8646 DIHED = 18.7935 - 1-4 NB = 14.5778 1-4 EEL = -640.7211 VDWAALS = 2957.6856 - EELEC = -21391.9190 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59719.1965 - Density = 0.9952 - DV/DL = 47.9205 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 348.58 - SC_Etot= 7.2734 SC_EKtot= 7.2734 SC_EPtot = 0.0000 - SC_BOND= 1.4763 SC_ANGLE= 3.1985 SC_DIHED = 5.1359 - SC_14NB= 0.2001 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 280000 TIME(PS) = 580.000 TEMP(K) = 298.90 PRESS = 0.0 - Etot = -15540.7949 EKtot = 3527.9353 EPtot = -19068.7302 - BOND = 31.1884 ANGLE = 19.1286 DIHED = 15.0892 - 1-4 NB = 15.9173 1-4 EEL = -638.6931 VDWAALS = 3024.7086 - EELEC = -21536.0691 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59176.6777 - Density = 1.0031 - DV/DL = 36.8931 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 280000 TIME(PS) = 580.000 TEMP(K) = 299.07 PRESS = 0.0 - Etot = -15532.6057 EKtot = 3536.1245 EPtot = -19068.7302 - BOND = 31.1884 ANGLE = 19.1286 DIHED = 15.0892 - 1-4 NB = 15.9173 1-4 EEL = -638.6931 VDWAALS = 3024.7086 - EELEC = -21536.0691 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59176.6777 - Density = 1.0043 - DV/DL = 36.8931 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 464.80 - SC_Etot= 9.6984 SC_EKtot= 9.6984 SC_EPtot = 0.0000 - SC_BOND= 3.4653 SC_ANGLE= 6.1040 SC_DIHED = 2.6371 - SC_14NB= 0.2114 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 281000 TIME(PS) = 582.000 TEMP(K) = 300.25 PRESS = 0.0 - Etot = -15481.2902 EKtot = 3543.8779 EPtot = -19025.1681 - BOND = 25.7891 ANGLE = 16.8011 DIHED = 18.9516 - 1-4 NB = 14.5539 1-4 EEL = -632.3717 VDWAALS = 2736.9884 - EELEC = -21205.8804 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59723.3250 - Density = 0.9939 - DV/DL = 43.0552 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 281000 TIME(PS) = 582.000 TEMP(K) = 300.32 PRESS = 0.0 - Etot = -15474.1969 EKtot = 3550.9712 EPtot = -19025.1681 - BOND = 25.7891 ANGLE = 16.8011 DIHED = 18.9516 - 1-4 NB = 14.5539 1-4 EEL = -632.3717 VDWAALS = 2736.9884 - EELEC = -21205.8804 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59723.3250 - Density = 0.9951 - DV/DL = 43.0552 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 355.06 - SC_Etot= 7.4084 SC_EKtot= 7.4084 SC_EPtot = 0.0000 - SC_BOND= 3.1862 SC_ANGLE= 2.1646 SC_DIHED = 3.7379 - SC_14NB= 0.2064 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 282000 TIME(PS) = 584.000 TEMP(K) = 296.76 PRESS = 0.0 - Etot = -15582.2800 EKtot = 3502.6577 EPtot = -19084.9377 - BOND = 39.0477 ANGLE = 20.7771 DIHED = 19.4203 - 1-4 NB = 15.9132 1-4 EEL = -645.5241 VDWAALS = 2720.0467 - EELEC = -21254.6186 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60106.1963 - Density = 0.9876 - DV/DL = 43.7749 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 282000 TIME(PS) = 584.000 TEMP(K) = 296.43 PRESS = 0.0 - Etot = -15580.0012 EKtot = 3504.9365 EPtot = -19084.9377 - BOND = 39.0477 ANGLE = 20.7771 DIHED = 19.4203 - 1-4 NB = 15.9132 1-4 EEL = -645.5241 VDWAALS = 2720.0467 - EELEC = -21254.6186 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60106.1963 - Density = 0.9888 - DV/DL = 43.7749 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 231.65 - SC_Etot= 4.8334 SC_EKtot= 4.8334 SC_EPtot = 0.0000 - SC_BOND= 9.9227 SC_ANGLE= 2.0934 SC_DIHED = 4.3806 - SC_14NB= 0.0949 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 283000 TIME(PS) = 586.000 TEMP(K) = 305.22 PRESS = 0.0 - Etot = -15388.0622 EKtot = 3602.4490 EPtot = -18990.5112 - BOND = 23.7834 ANGLE = 15.9511 DIHED = 21.4136 - 1-4 NB = 13.0655 1-4 EEL = -631.9314 VDWAALS = 2742.2887 - EELEC = -21175.0819 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60142.3946 - Density = 0.9870 - DV/DL = 34.4232 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 283000 TIME(PS) = 586.000 TEMP(K) = 305.15 PRESS = 0.0 - Etot = -15382.5195 EKtot = 3607.9917 EPtot = -18990.5112 - BOND = 23.7834 ANGLE = 15.9511 DIHED = 21.4136 - 1-4 NB = 13.0655 1-4 EEL = -631.9314 VDWAALS = 2742.2887 - EELEC = -21175.0819 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60142.3946 - Density = 0.9882 - DV/DL = 34.4232 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 284.09 - SC_Etot= 5.9276 SC_EKtot= 5.9276 SC_EPtot = 0.0000 - SC_BOND= 2.5352 SC_ANGLE= 3.6467 SC_DIHED = 3.4756 - SC_14NB= 0.1587 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 284000 TIME(PS) = 588.000 TEMP(K) = 304.01 PRESS = 0.0 - Etot = -15383.0738 EKtot = 3588.1484 EPtot = -18971.2223 - BOND = 22.4413 ANGLE = 25.8512 DIHED = 16.7555 - 1-4 NB = 13.0777 1-4 EEL = -636.8238 VDWAALS = 2762.0429 - EELEC = -21174.5670 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60039.9258 - Density = 0.9887 - DV/DL = 43.9702 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 284000 TIME(PS) = 588.000 TEMP(K) = 303.72 PRESS = 0.0 - Etot = -15380.1590 EKtot = 3591.0632 EPtot = -18971.2223 - BOND = 22.4413 ANGLE = 25.8512 DIHED = 16.7555 - 1-4 NB = 13.0777 1-4 EEL = -636.8238 VDWAALS = 2762.0429 - EELEC = -21174.5670 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60039.9258 - Density = 0.9899 - DV/DL = 43.9702 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 140.96 - SC_Etot= 2.9412 SC_EKtot= 2.9412 SC_EPtot = 0.0000 - SC_BOND= 2.4962 SC_ANGLE= 3.7752 SC_DIHED = 3.2568 - SC_14NB= 0.5488 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 285000 TIME(PS) = 590.000 TEMP(K) = 300.78 PRESS = 0.0 - Etot = -15500.9453 EKtot = 3550.1418 EPtot = -19051.0872 - BOND = 30.0814 ANGLE = 18.7165 DIHED = 15.1443 - 1-4 NB = 14.1456 1-4 EEL = -638.6915 VDWAALS = 2874.9225 - EELEC = -21365.4060 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59969.8632 - Density = 0.9898 - DV/DL = 36.1089 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 285000 TIME(PS) = 590.000 TEMP(K) = 301.13 PRESS = 0.0 - Etot = -15490.5359 EKtot = 3560.5513 EPtot = -19051.0872 - BOND = 30.0814 ANGLE = 18.7165 DIHED = 15.1443 - 1-4 NB = 14.1456 1-4 EEL = -638.6915 VDWAALS = 2874.9225 - EELEC = -21365.4060 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59969.8632 - Density = 0.9910 - DV/DL = 36.1089 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 593.85 - SC_Etot= 12.3910 SC_EKtot= 12.3910 SC_EPtot = 0.0000 - SC_BOND= 2.1658 SC_ANGLE= 2.8515 SC_DIHED = 3.2470 - SC_14NB= 0.2205 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 286000 TIME(PS) = 592.000 TEMP(K) = 307.45 PRESS = 0.0 - Etot = -15478.0429 EKtot = 3628.8052 EPtot = -19106.8481 - BOND = 26.9238 ANGLE = 19.8790 DIHED = 17.2989 - 1-4 NB = 16.8631 1-4 EEL = -639.9974 VDWAALS = 2823.7680 - EELEC = -21371.5835 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59864.1515 - Density = 0.9916 - DV/DL = 50.0803 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 286000 TIME(PS) = 592.000 TEMP(K) = 307.43 PRESS = 0.0 - Etot = -15471.8681 EKtot = 3634.9800 EPtot = -19106.8481 - BOND = 26.9238 ANGLE = 19.8790 DIHED = 17.2989 - 1-4 NB = 16.8631 1-4 EEL = -639.9974 VDWAALS = 2823.7680 - EELEC = -21371.5835 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59864.1515 - Density = 0.9928 - DV/DL = 50.0803 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 310.12 - SC_Etot= 6.4708 SC_EKtot= 6.4708 SC_EPtot = 0.0000 - SC_BOND= 2.5026 SC_ANGLE= 4.7055 SC_DIHED = 4.9032 - SC_14NB= 0.3281 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 287000 TIME(PS) = 594.000 TEMP(K) = 296.17 PRESS = 0.0 - Etot = -15545.1846 EKtot = 3495.6760 EPtot = -19040.8606 - BOND = 29.5096 ANGLE = 14.6057 DIHED = 13.8332 - 1-4 NB = 14.0884 1-4 EEL = -636.9150 VDWAALS = 2722.9981 - EELEC = -21198.9806 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60233.6924 - Density = 0.9855 - DV/DL = 40.1497 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 287000 TIME(PS) = 594.000 TEMP(K) = 296.00 PRESS = 0.0 - Etot = -15541.0564 EKtot = 3499.8042 EPtot = -19040.8606 - BOND = 29.5096 ANGLE = 14.6057 DIHED = 13.8332 - 1-4 NB = 14.0884 1-4 EEL = -636.9150 VDWAALS = 2722.9981 - EELEC = -21198.9806 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60233.6924 - Density = 0.9867 - DV/DL = 40.1497 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 204.22 - SC_Etot= 4.2611 SC_EKtot= 4.2611 SC_EPtot = 0.0000 - SC_BOND= 5.1965 SC_ANGLE= 2.4955 SC_DIHED = 3.1716 - SC_14NB= 0.0715 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 288000 TIME(PS) = 596.000 TEMP(K) = 299.96 PRESS = 0.0 - Etot = -15429.3851 EKtot = 3540.4177 EPtot = -18969.8029 - BOND = 26.0237 ANGLE = 20.1047 DIHED = 19.1026 - 1-4 NB = 14.2920 1-4 EEL = -641.2332 VDWAALS = 2895.8988 - EELEC = -21303.9916 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60122.9971 - Density = 0.9873 - DV/DL = 25.9548 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 288000 TIME(PS) = 596.000 TEMP(K) = 300.16 PRESS = 0.0 - Etot = -15420.7692 EKtot = 3549.0337 EPtot = -18969.8029 - BOND = 26.0237 ANGLE = 20.1047 DIHED = 19.1026 - 1-4 NB = 14.2920 1-4 EEL = -641.2332 VDWAALS = 2895.8988 - EELEC = -21303.9916 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60122.9971 - Density = 0.9885 - DV/DL = 25.9548 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 455.13 - SC_Etot= 9.4966 SC_EKtot= 9.4966 SC_EPtot = 0.0000 - SC_BOND= 3.2744 SC_ANGLE= 2.9200 SC_DIHED = 3.1807 - SC_14NB= 0.2328 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 289000 TIME(PS) = 598.000 TEMP(K) = 298.72 PRESS = 0.0 - Etot = -15522.0221 EKtot = 3525.7810 EPtot = -19047.8031 - BOND = 24.1761 ANGLE = 17.8207 DIHED = 20.1603 - 1-4 NB = 18.9855 1-4 EEL = -641.4008 VDWAALS = 2701.8872 - EELEC = -21189.4320 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60456.3950 - Density = 0.9819 - DV/DL = 32.7106 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 289000 TIME(PS) = 598.000 TEMP(K) = 298.86 PRESS = 0.0 - Etot = -15514.2013 EKtot = 3533.6018 EPtot = -19047.8031 - BOND = 24.1761 ANGLE = 17.8207 DIHED = 20.1603 - 1-4 NB = 18.9855 1-4 EEL = -641.4008 VDWAALS = 2701.8872 - EELEC = -21189.4320 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60456.3950 - Density = 0.9831 - DV/DL = 32.7106 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 419.23 - SC_Etot= 8.7474 SC_EKtot= 8.7474 SC_EPtot = 0.0000 - SC_BOND= 4.6787 SC_ANGLE= 2.8546 SC_DIHED = 4.9577 - SC_14NB= 0.1532 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 290000 TIME(PS) = 600.000 TEMP(K) = 295.42 PRESS = 0.0 - Etot = -15564.2484 EKtot = 3486.8665 EPtot = -19051.1149 - BOND = 27.9857 ANGLE = 22.0862 DIHED = 14.6065 - 1-4 NB = 14.3234 1-4 EEL = -640.3015 VDWAALS = 2851.2878 - EELEC = -21341.1030 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59910.0923 - Density = 0.9908 - DV/DL = 30.1791 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 290000 TIME(PS) = 600.000 TEMP(K) = 295.32 PRESS = 0.0 - Etot = -15559.3419 EKtot = 3491.7729 EPtot = -19051.1149 - BOND = 27.9857 ANGLE = 22.0862 DIHED = 14.6065 - 1-4 NB = 14.3234 1-4 EEL = -640.3015 VDWAALS = 2851.2878 - EELEC = -21341.1030 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59910.0923 - Density = 0.9920 - DV/DL = 30.1791 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 278.13 - SC_Etot= 5.8034 SC_EKtot= 5.8034 SC_EPtot = 0.0000 - SC_BOND= 1.5832 SC_ANGLE= 1.6053 SC_DIHED = 4.9068 - SC_14NB= 0.2678 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 291000 TIME(PS) = 602.000 TEMP(K) = 309.55 PRESS = 0.0 - Etot = -15264.4984 EKtot = 3653.6245 EPtot = -18918.1229 - BOND = 32.4061 ANGLE = 19.4815 DIHED = 12.6440 - 1-4 NB = 15.6106 1-4 EEL = -632.3255 VDWAALS = 2838.4902 - EELEC = -21204.4298 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59839.1147 - Density = 0.9920 - DV/DL = 18.0561 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 291000 TIME(PS) = 602.000 TEMP(K) = 309.38 PRESS = 0.0 - Etot = -15260.1171 EKtot = 3658.0059 EPtot = -18918.1229 - BOND = 32.4061 ANGLE = 19.4815 DIHED = 12.6440 - 1-4 NB = 15.6106 1-4 EEL = -632.3255 VDWAALS = 2838.4902 - EELEC = -21204.4298 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59839.1147 - Density = 0.9932 - DV/DL = 18.0561 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 369.61 - SC_Etot= 7.7122 SC_EKtot= 7.7122 SC_EPtot = 0.0000 - SC_BOND= 1.8457 SC_ANGLE= 4.0745 SC_DIHED = 3.5225 - SC_14NB= 0.7232 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 292000 TIME(PS) = 604.000 TEMP(K) = 301.05 PRESS = 0.0 - Etot = -15550.7251 EKtot = 3553.2964 EPtot = -19104.0215 - BOND = 29.2411 ANGLE = 20.1508 DIHED = 18.6389 - 1-4 NB = 13.4201 1-4 EEL = -641.5490 VDWAALS = 2747.5187 - EELEC = -21291.4421 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59503.9460 - Density = 0.9976 - DV/DL = 19.5120 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 292000 TIME(PS) = 604.000 TEMP(K) = 301.00 PRESS = 0.0 - Etot = -15545.0608 EKtot = 3558.9607 EPtot = -19104.0215 - BOND = 29.2411 ANGLE = 20.1508 DIHED = 18.6389 - 1-4 NB = 13.4201 1-4 EEL = -641.5490 VDWAALS = 2747.5187 - EELEC = -21291.4421 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59503.9460 - Density = 0.9988 - DV/DL = 19.5120 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 298.98 - SC_Etot= 6.2383 SC_EKtot= 6.2383 SC_EPtot = 0.0000 - SC_BOND= 1.2124 SC_ANGLE= 3.9211 SC_DIHED = 3.4886 - SC_14NB= 0.1063 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 293000 TIME(PS) = 606.000 TEMP(K) = 300.71 PRESS = 0.0 - Etot = -15491.7691 EKtot = 3549.3032 EPtot = -19041.0723 - BOND = 28.9311 ANGLE = 25.1579 DIHED = 15.9507 - 1-4 NB = 14.1274 1-4 EEL = -638.7200 VDWAALS = 2850.8199 - EELEC = -21337.3393 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59719.9465 - Density = 0.9940 - DV/DL = 21.6998 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 293000 TIME(PS) = 606.000 TEMP(K) = 300.72 PRESS = 0.0 - Etot = -15485.4080 EKtot = 3555.6643 EPtot = -19041.0723 - BOND = 28.9311 ANGLE = 25.1579 DIHED = 15.9507 - 1-4 NB = 14.1274 1-4 EEL = -638.7200 VDWAALS = 2850.8199 - EELEC = -21337.3393 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59719.9465 - Density = 0.9952 - DV/DL = 21.6998 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 333.02 - SC_Etot= 6.9486 SC_EKtot= 6.9486 SC_EPtot = 0.0000 - SC_BOND= 3.8557 SC_ANGLE= 1.8161 SC_DIHED = 3.5577 - SC_14NB= 0.2248 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 294000 TIME(PS) = 608.000 TEMP(K) = 299.52 PRESS = 0.0 - Etot = -15520.4821 EKtot = 3535.2336 EPtot = -19055.7157 - BOND = 26.3885 ANGLE = 33.6112 DIHED = 14.7505 - 1-4 NB = 14.6298 1-4 EEL = -638.6572 VDWAALS = 2791.3782 - EELEC = -21297.8168 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60005.7210 - Density = 0.9892 - DV/DL = 32.8947 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 294000 TIME(PS) = 608.000 TEMP(K) = 299.70 PRESS = 0.0 - Etot = -15512.1185 EKtot = 3543.5972 EPtot = -19055.7157 - BOND = 26.3885 ANGLE = 33.6112 DIHED = 14.7505 - 1-4 NB = 14.6298 1-4 EEL = -638.6572 VDWAALS = 2791.3782 - EELEC = -21297.8168 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60005.7210 - Density = 0.9905 - DV/DL = 32.8947 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 424.89 - SC_Etot= 8.8656 SC_EKtot= 8.8656 SC_EPtot = 0.0000 - SC_BOND= 4.6596 SC_ANGLE= 2.6670 SC_DIHED = 3.9565 - SC_14NB= 0.3170 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 295000 TIME(PS) = 610.000 TEMP(K) = 293.64 PRESS = 0.0 - Etot = -15558.6108 EKtot = 3465.7534 EPtot = -19024.3643 - BOND = 32.9174 ANGLE = 23.9387 DIHED = 15.6771 - 1-4 NB = 15.3530 1-4 EEL = -641.4872 VDWAALS = 2766.4443 - EELEC = -21237.2077 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59800.3384 - Density = 0.9926 - DV/DL = 33.7842 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 295000 TIME(PS) = 610.000 TEMP(K) = 293.37 PRESS = 0.0 - Etot = -15555.6233 EKtot = 3468.7410 EPtot = -19024.3643 - BOND = 32.9174 ANGLE = 23.9387 DIHED = 15.6771 - 1-4 NB = 15.3530 1-4 EEL = -641.4872 VDWAALS = 2766.4443 - EELEC = -21237.2077 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59800.3384 - Density = 0.9939 - DV/DL = 33.7842 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 183.20 - SC_Etot= 3.8226 SC_EKtot= 3.8226 SC_EPtot = 0.0000 - SC_BOND= 1.9703 SC_ANGLE= 2.9931 SC_DIHED = 4.2546 - SC_14NB= -0.0419 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 296000 TIME(PS) = 612.000 TEMP(K) = 298.18 PRESS = 0.0 - Etot = -15452.6958 EKtot = 3519.3699 EPtot = -18972.0657 - BOND = 27.5731 ANGLE = 24.2298 DIHED = 21.7269 - 1-4 NB = 14.0804 1-4 EEL = -636.6750 VDWAALS = 2793.9430 - EELEC = -21216.9439 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59999.1807 - Density = 0.9893 - DV/DL = 21.3936 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 296000 TIME(PS) = 612.000 TEMP(K) = 298.15 PRESS = 0.0 - Etot = -15446.7944 EKtot = 3525.2712 EPtot = -18972.0657 - BOND = 27.5731 ANGLE = 24.2298 DIHED = 21.7269 - 1-4 NB = 14.0804 1-4 EEL = -636.6750 VDWAALS = 2793.9430 - EELEC = -21216.9439 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59999.1807 - Density = 0.9906 - DV/DL = 21.3936 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 353.06 - SC_Etot= 7.3667 SC_EKtot= 7.3667 SC_EPtot = 0.0000 - SC_BOND= 1.3378 SC_ANGLE= 1.8428 SC_DIHED = 5.6394 - SC_14NB= 0.2805 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 297000 TIME(PS) = 614.000 TEMP(K) = 296.62 PRESS = 0.0 - Etot = -15493.6276 EKtot = 3500.9709 EPtot = -18994.5985 - BOND = 29.7982 ANGLE = 13.4076 DIHED = 15.8992 - 1-4 NB = 16.9276 1-4 EEL = -645.3958 VDWAALS = 2747.2868 - EELEC = -21172.5220 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60701.7963 - Density = 0.9779 - DV/DL = 39.3364 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 297000 TIME(PS) = 614.000 TEMP(K) = 296.42 PRESS = 0.0 - Etot = -15489.7646 EKtot = 3504.8340 EPtot = -18994.5985 - BOND = 29.7982 ANGLE = 13.4076 DIHED = 15.8992 - 1-4 NB = 16.9276 1-4 EEL = -645.3958 VDWAALS = 2747.2868 - EELEC = -21172.5220 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60701.7963 - Density = 0.9791 - DV/DL = 39.3364 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 246.95 - SC_Etot= 5.1528 SC_EKtot= 5.1528 SC_EPtot = 0.0000 - SC_BOND= 2.3280 SC_ANGLE= 2.6558 SC_DIHED = 2.8054 - SC_14NB= 0.3294 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 298000 TIME(PS) = 616.000 TEMP(K) = 301.89 PRESS = 0.0 - Etot = -15425.1586 EKtot = 3563.2158 EPtot = -18988.3744 - BOND = 28.8526 ANGLE = 22.9183 DIHED = 15.4666 - 1-4 NB = 13.0209 1-4 EEL = -642.2411 VDWAALS = 2830.9124 - EELEC = -21257.3042 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60131.6365 - Density = 0.9872 - DV/DL = 46.2322 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 298000 TIME(PS) = 616.000 TEMP(K) = 302.15 PRESS = 0.0 - Etot = -15415.7997 EKtot = 3572.5747 EPtot = -18988.3744 - BOND = 28.8526 ANGLE = 22.9183 DIHED = 15.4666 - 1-4 NB = 13.0209 1-4 EEL = -642.2411 VDWAALS = 2830.9124 - EELEC = -21257.3042 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60131.6365 - Density = 0.9884 - DV/DL = 46.2322 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 465.66 - SC_Etot= 9.7163 SC_EKtot= 9.7163 SC_EPtot = 0.0000 - SC_BOND= 1.1632 SC_ANGLE= 2.5515 SC_DIHED = 3.3314 - SC_14NB= 0.3860 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 299000 TIME(PS) = 618.000 TEMP(K) = 292.60 PRESS = 0.0 - Etot = -15543.8161 EKtot = 3453.5317 EPtot = -18997.3478 - BOND = 24.8663 ANGLE = 21.2193 DIHED = 18.8765 - 1-4 NB = 14.4020 1-4 EEL = -643.4516 VDWAALS = 2795.6888 - EELEC = -21228.9490 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59781.5747 - Density = 0.9929 - DV/DL = 46.8641 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 299000 TIME(PS) = 618.000 TEMP(K) = 292.70 PRESS = 0.0 - Etot = -15536.5705 EKtot = 3460.7773 EPtot = -18997.3478 - BOND = 24.8663 ANGLE = 21.2193 DIHED = 18.8765 - 1-4 NB = 14.4020 1-4 EEL = -643.4516 VDWAALS = 2795.6888 - EELEC = -21228.9490 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59781.5747 - Density = 0.9942 - DV/DL = 46.8641 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 362.04 - SC_Etot= 7.5541 SC_EKtot= 7.5541 SC_EPtot = 0.0000 - SC_BOND= 4.3143 SC_ANGLE= 3.1576 SC_DIHED = 3.2349 - SC_14NB= -0.0704 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 289.89 PRESS = 0.0 - Etot = -15585.1224 EKtot = 3421.5332 EPtot = -19006.6556 - BOND = 27.7674 ANGLE = 18.7665 DIHED = 11.8129 - 1-4 NB = 13.7548 1-4 EEL = -639.3141 VDWAALS = 2808.4025 - EELEC = -21247.8455 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59532.9827 - Density = 0.9971 - DV/DL = 49.3004 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 289.72 PRESS = 0.0 - Etot = -15581.0127 EKtot = 3425.6428 EPtot = -19006.6556 - BOND = 27.7674 ANGLE = 18.7665 DIHED = 11.8129 - 1-4 NB = 13.7548 1-4 EEL = -639.3141 VDWAALS = 2808.4025 - EELEC = -21247.8455 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59532.9827 - Density = 0.9983 - DV/DL = 49.3004 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 236.50 - SC_Etot= 4.9348 SC_EKtot= 4.9348 SC_EPtot = 0.0000 - SC_BOND= 2.8140 SC_ANGLE= 3.8810 SC_DIHED = 3.0627 - SC_14NB= 0.1055 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 298.50 PRESS = 0.0 - Etot = -15492.9765 EKtot = 3523.1873 EPtot = -19016.1638 - BOND = 28.9496 ANGLE = 19.7450 DIHED = 17.6861 - 1-4 NB = 15.1469 1-4 EEL = -639.7203 VDWAALS = 2782.6992 - EELEC = -21240.6703 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60013.8219 - Density = 0.9891 - DV/DL = 35.1555 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.98 PRESS = 0.0 - Etot = 78.3166 EKtot = 46.9219 EPtot = 62.4740 - BOND = 3.7359 ANGLE = 3.4763 DIHED = 3.4895 - 1-4 NB = 1.4838 1-4 EEL = 4.1917 VDWAALS = 69.3930 - EELEC = 104.2791 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 304.0366 - Density = 0.0050 - DV/DL = 11.3036 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 298.44 PRESS = 0.0 - Etot = -15487.4199 EKtot = 3528.7439 EPtot = -19016.1638 - BOND = 28.9496 ANGLE = 19.7450 DIHED = 17.6861 - 1-4 NB = 15.1469 1-4 EEL = -639.7203 VDWAALS = 2782.6992 - EELEC = -21240.6703 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60013.8219 - Density = 0.9903 - DV/DL = 35.1555 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 303.66 - SC_Etot= 16.2573 SC_EKtot= 6.3360 SC_EPtot = 9.9213 - SC_BOND= 2.8317 SC_ANGLE= 2.9786 SC_DIHED = 3.8330 - SC_14NB= 0.3794 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.97 PRESS = 0.0 - Etot = 78.3803 EKtot = 46.9751 EPtot = 62.4740 - BOND = 3.7359 ANGLE = 3.4763 DIHED = 3.4895 - 1-4 NB = 1.4838 1-4 EEL = 4.1917 VDWAALS = 69.3930 - EELEC = 104.2791 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 304.0366 - Density = 0.0050 - DV/DL = 11.3036 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 93.29 - SC_Etot= 3.0994 SC_EKtot= 1.9465 SC_EPtot = 2.4474 - SC_BOND= 1.6183 SC_ANGLE= 1.3002 SC_DIHED = 0.8822 - SC_14NB= 0.2554 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.97 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 34.8087 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3361 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 34.8087 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 301000 TIME(PS) = 622.000 TEMP(K) = 302.18 PRESS = 0.0 - Etot = -15415.6932 EKtot = 3566.5947 EPtot = -18982.2880 - BOND = 32.5460 ANGLE = 19.2658 DIHED = 15.4238 - 1-4 NB = 13.8727 1-4 EEL = -641.6753 VDWAALS = 2832.9009 - EELEC = -21254.6218 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59689.3443 - Density = 0.9945 - DV/DL = 27.9631 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 301000 TIME(PS) = 622.000 TEMP(K) = 302.04 PRESS = 0.0 - Etot = -15411.0653 EKtot = 3571.2227 EPtot = -18982.2880 - BOND = 32.5460 ANGLE = 19.2658 DIHED = 15.4238 - 1-4 NB = 13.8727 1-4 EEL = -641.6753 VDWAALS = 2832.9009 - EELEC = -21254.6218 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59689.3443 - Density = 0.9957 - DV/DL = 27.9631 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 251.94 - SC_Etot= 5.2568 SC_EKtot= 5.2568 SC_EPtot = 0.0000 - SC_BOND= 1.7519 SC_ANGLE= 5.4208 SC_DIHED = 3.4271 - SC_14NB= 0.1492 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 302000 TIME(PS) = 624.000 TEMP(K) = 299.88 PRESS = 0.0 - Etot = -15441.8543 EKtot = 3539.5181 EPtot = -18981.3724 - BOND = 25.7847 ANGLE = 28.1871 DIHED = 13.9469 - 1-4 NB = 13.8574 1-4 EEL = -637.4437 VDWAALS = 2812.1426 - EELEC = -21237.8474 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59463.6321 - Density = 0.9983 - DV/DL = 50.9063 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 302000 TIME(PS) = 624.000 TEMP(K) = 299.79 PRESS = 0.0 - Etot = -15436.7508 EKtot = 3544.6216 EPtot = -18981.3724 - BOND = 25.7847 ANGLE = 28.1871 DIHED = 13.9469 - 1-4 NB = 13.8574 1-4 EEL = -637.4437 VDWAALS = 2812.1426 - EELEC = -21237.8474 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59463.6321 - Density = 0.9995 - DV/DL = 50.9063 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 282.21 - SC_Etot= 5.8885 SC_EKtot= 5.8885 SC_EPtot = 0.0000 - SC_BOND= 1.4198 SC_ANGLE= 2.2970 SC_DIHED = 6.0336 - SC_14NB= 0.0977 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 303000 TIME(PS) = 626.000 TEMP(K) = 299.64 PRESS = 0.0 - Etot = -15507.2697 EKtot = 3536.6123 EPtot = -19043.8820 - BOND = 28.1295 ANGLE = 22.5894 DIHED = 15.4964 - 1-4 NB = 12.9953 1-4 EEL = -635.3264 VDWAALS = 2760.5588 - EELEC = -21248.3251 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59430.4957 - Density = 0.9988 - DV/DL = 41.5983 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 303000 TIME(PS) = 626.000 TEMP(K) = 299.76 PRESS = 0.0 - Etot = -15499.5578 EKtot = 3544.3242 EPtot = -19043.8820 - BOND = 28.1295 ANGLE = 22.5894 DIHED = 15.4964 - 1-4 NB = 12.9953 1-4 EEL = -635.3264 VDWAALS = 2760.5588 - EELEC = -21248.3251 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59430.4957 - Density = 1.0000 - DV/DL = 41.5983 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 373.22 - SC_Etot= 7.7874 SC_EKtot= 7.7874 SC_EPtot = 0.0000 - SC_BOND= 1.2663 SC_ANGLE= 4.9091 SC_DIHED = 3.9119 - SC_14NB= 0.4734 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 304000 TIME(PS) = 628.000 TEMP(K) = 294.95 PRESS = 0.0 - Etot = -15614.0685 EKtot = 3481.2402 EPtot = -19095.3087 - BOND = 35.8411 ANGLE = 18.5115 DIHED = 19.3755 - 1-4 NB = 15.7734 1-4 EEL = -645.3071 VDWAALS = 2772.6507 - EELEC = -21312.1538 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59550.7437 - Density = 0.9968 - DV/DL = 26.0298 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 304000 TIME(PS) = 628.000 TEMP(K) = 294.88 PRESS = 0.0 - Etot = -15608.7276 EKtot = 3486.5811 EPtot = -19095.3087 - BOND = 35.8411 ANGLE = 18.5115 DIHED = 19.3755 - 1-4 NB = 15.7734 1-4 EEL = -645.3071 VDWAALS = 2772.6507 - EELEC = -21312.1538 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59550.7437 - Density = 0.9980 - DV/DL = 26.0298 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 322.04 - SC_Etot= 6.7196 SC_EKtot= 6.7196 SC_EPtot = 0.0000 - SC_BOND= 1.9683 SC_ANGLE= 4.7778 SC_DIHED = 3.9507 - SC_14NB= 0.6965 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 305000 TIME(PS) = 630.000 TEMP(K) = 295.25 PRESS = 0.0 - Etot = -15455.9937 EKtot = 3484.7756 EPtot = -18940.7694 - BOND = 28.2821 ANGLE = 25.5125 DIHED = 13.0852 - 1-4 NB = 16.1222 1-4 EEL = -643.6266 VDWAALS = 2771.3669 - EELEC = -21151.5117 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59803.6421 - Density = 0.9926 - DV/DL = 17.0091 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 305000 TIME(PS) = 630.000 TEMP(K) = 295.31 PRESS = 0.0 - Etot = -15449.1124 EKtot = 3491.6570 EPtot = -18940.7694 - BOND = 28.2821 ANGLE = 25.5125 DIHED = 13.0852 - 1-4 NB = 16.1222 1-4 EEL = -643.6266 VDWAALS = 2771.3669 - EELEC = -21151.5117 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59803.6421 - Density = 0.9938 - DV/DL = 17.0091 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 358.39 - SC_Etot= 7.4779 SC_EKtot= 7.4779 SC_EPtot = 0.0000 - SC_BOND= 2.3050 SC_ANGLE= 2.3099 SC_DIHED = 3.6454 - SC_14NB= 0.3328 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 306000 TIME(PS) = 632.000 TEMP(K) = 296.95 PRESS = 0.0 - Etot = -15575.4397 EKtot = 3504.8245 EPtot = -19080.2642 - BOND = 26.9738 ANGLE = 21.8558 DIHED = 18.4883 - 1-4 NB = 14.2847 1-4 EEL = -644.0976 VDWAALS = 2735.7049 - EELEC = -21253.4739 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59772.4508 - Density = 0.9931 - DV/DL = 46.7087 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 306000 TIME(PS) = 632.000 TEMP(K) = 296.65 PRESS = 0.0 - Etot = -15572.7126 EKtot = 3507.5515 EPtot = -19080.2642 - BOND = 26.9738 ANGLE = 21.8558 DIHED = 18.4883 - 1-4 NB = 14.2847 1-4 EEL = -644.0976 VDWAALS = 2735.7049 - EELEC = -21253.4739 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59772.4508 - Density = 0.9943 - DV/DL = 46.7087 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 139.02 - SC_Etot= 2.9008 SC_EKtot= 2.9008 SC_EPtot = 0.0000 - SC_BOND= 2.5124 SC_ANGLE= 1.4163 SC_DIHED = 4.3726 - SC_14NB= 0.4775 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 307000 TIME(PS) = 634.000 TEMP(K) = 302.43 PRESS = 0.0 - Etot = -15637.7881 EKtot = 3569.5798 EPtot = -19207.3679 - BOND = 29.5295 ANGLE = 22.8882 DIHED = 16.5864 - 1-4 NB = 15.8205 1-4 EEL = -639.8471 VDWAALS = 2770.0637 - EELEC = -21422.4090 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59606.5840 - Density = 0.9959 - DV/DL = 29.7876 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 307000 TIME(PS) = 634.000 TEMP(K) = 302.35 PRESS = 0.0 - Etot = -15632.3985 EKtot = 3574.9695 EPtot = -19207.3679 - BOND = 29.5295 ANGLE = 22.8882 DIHED = 16.5864 - 1-4 NB = 15.8205 1-4 EEL = -639.8471 VDWAALS = 2770.0637 - EELEC = -21422.4090 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59606.5840 - Density = 0.9971 - DV/DL = 29.7876 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 267.82 - SC_Etot= 5.5881 SC_EKtot= 5.5881 SC_EPtot = 0.0000 - SC_BOND= 3.5567 SC_ANGLE= 3.9921 SC_DIHED = 3.0258 - SC_14NB= 0.1765 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 308000 TIME(PS) = 636.000 TEMP(K) = 292.02 PRESS = 0.0 - Etot = -15512.5731 EKtot = 3446.6477 EPtot = -18959.2208 - BOND = 23.4940 ANGLE = 18.4252 DIHED = 22.6751 - 1-4 NB = 15.1066 1-4 EEL = -637.6090 VDWAALS = 2673.4621 - EELEC = -21074.7748 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59923.1485 - Density = 0.9906 - DV/DL = 28.3582 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 308000 TIME(PS) = 636.000 TEMP(K) = 292.11 PRESS = 0.0 - Etot = -15505.3580 EKtot = 3453.8628 EPtot = -18959.2208 - BOND = 23.4940 ANGLE = 18.4252 DIHED = 22.6751 - 1-4 NB = 15.1066 1-4 EEL = -637.6090 VDWAALS = 2673.4621 - EELEC = -21074.7748 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59923.1485 - Density = 0.9918 - DV/DL = 28.3582 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 351.85 - SC_Etot= 7.3416 SC_EKtot= 7.3416 SC_EPtot = 0.0000 - SC_BOND= 1.1143 SC_ANGLE= 2.8003 SC_DIHED = 3.0909 - SC_14NB= 0.0412 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 309000 TIME(PS) = 638.000 TEMP(K) = 297.23 PRESS = 0.0 - Etot = -15504.0197 EKtot = 3508.2104 EPtot = -19012.2302 - BOND = 27.0083 ANGLE = 23.8577 DIHED = 18.4362 - 1-4 NB = 10.8450 1-4 EEL = -631.5786 VDWAALS = 2751.6791 - EELEC = -21212.4780 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60286.2175 - Density = 0.9846 - DV/DL = 38.3910 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 309000 TIME(PS) = 638.000 TEMP(K) = 296.94 PRESS = 0.0 - Etot = -15501.2194 EKtot = 3511.0107 EPtot = -19012.2302 - BOND = 27.0083 ANGLE = 23.8577 DIHED = 18.4362 - 1-4 NB = 10.8450 1-4 EEL = -631.5786 VDWAALS = 2751.6791 - EELEC = -21212.4780 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60286.2175 - Density = 0.9858 - DV/DL = 38.3910 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 166.75 - SC_Etot= 3.4794 SC_EKtot= 3.4794 SC_EPtot = 0.0000 - SC_BOND= 4.1805 SC_ANGLE= 3.0569 SC_DIHED = 3.7791 - SC_14NB= 0.1558 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 310000 TIME(PS) = 640.000 TEMP(K) = 292.51 PRESS = 0.0 - Etot = -15643.3267 EKtot = 3452.4526 EPtot = -19095.7794 - BOND = 33.8241 ANGLE = 19.7511 DIHED = 15.2233 - 1-4 NB = 15.6585 1-4 EEL = -639.8870 VDWAALS = 2933.1222 - EELEC = -21473.4716 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60041.5507 - Density = 0.9886 - DV/DL = 27.8241 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 310000 TIME(PS) = 640.000 TEMP(K) = 292.37 PRESS = 0.0 - Etot = -15638.8399 EKtot = 3456.9395 EPtot = -19095.7794 - BOND = 33.8241 ANGLE = 19.7511 DIHED = 15.2233 - 1-4 NB = 15.6585 1-4 EEL = -639.8870 VDWAALS = 2933.1222 - EELEC = -21473.4716 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60041.5507 - Density = 0.9899 - DV/DL = 27.8241 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 219.64 - SC_Etot= 4.5829 SC_EKtot= 4.5829 SC_EPtot = 0.0000 - SC_BOND= 1.5083 SC_ANGLE= 3.4846 SC_DIHED = 3.8711 - SC_14NB= 0.1214 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 311000 TIME(PS) = 642.000 TEMP(K) = 295.39 PRESS = 0.0 - Etot = -15525.4845 EKtot = 3486.4624 EPtot = -19011.9469 - BOND = 32.9519 ANGLE = 21.7562 DIHED = 15.7611 - 1-4 NB = 13.6740 1-4 EEL = -639.2014 VDWAALS = 2749.1077 - EELEC = -21205.9964 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60231.9528 - Density = 0.9855 - DV/DL = 40.5633 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 311000 TIME(PS) = 642.000 TEMP(K) = 295.08 PRESS = 0.0 - Etot = -15522.9694 EKtot = 3488.9775 EPtot = -19011.9469 - BOND = 32.9519 ANGLE = 21.7562 DIHED = 15.7611 - 1-4 NB = 13.6740 1-4 EEL = -639.2014 VDWAALS = 2749.1077 - EELEC = -21205.9964 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60231.9528 - Density = 0.9867 - DV/DL = 40.5633 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 212.27 - SC_Etot= 4.4292 SC_EKtot= 4.4292 SC_EPtot = 0.0000 - SC_BOND= 7.2163 SC_ANGLE= 2.3587 SC_DIHED = 4.1241 - SC_14NB= 0.3845 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 312000 TIME(PS) = 644.000 TEMP(K) = 300.64 PRESS = 0.0 - Etot = -15414.2418 EKtot = 3548.4324 EPtot = -18962.6742 - BOND = 29.2881 ANGLE = 14.1578 DIHED = 19.8758 - 1-4 NB = 14.5307 1-4 EEL = -641.5371 VDWAALS = 2702.6603 - EELEC = -21101.6497 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60163.8681 - Density = 0.9866 - DV/DL = 33.9276 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 312000 TIME(PS) = 644.000 TEMP(K) = 300.51 PRESS = 0.0 - Etot = -15409.5416 EKtot = 3553.1326 EPtot = -18962.6742 - BOND = 29.2881 ANGLE = 14.1578 DIHED = 19.8758 - 1-4 NB = 14.5307 1-4 EEL = -641.5371 VDWAALS = 2702.6603 - EELEC = -21101.6497 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60163.8681 - Density = 0.9878 - DV/DL = 33.9276 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 280.03 - SC_Etot= 5.8430 SC_EKtot= 5.8430 SC_EPtot = 0.0000 - SC_BOND= 2.9037 SC_ANGLE= 3.0830 SC_DIHED = 3.0971 - SC_14NB= 0.4513 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 313000 TIME(PS) = 646.000 TEMP(K) = 300.08 PRESS = 0.0 - Etot = -15488.7827 EKtot = 3541.7964 EPtot = -19030.5791 - BOND = 23.7123 ANGLE = 15.8455 DIHED = 18.4337 - 1-4 NB = 17.9632 1-4 EEL = -649.3417 VDWAALS = 2846.3473 - EELEC = -21303.5393 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60029.9643 - Density = 0.9888 - DV/DL = 39.9875 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 313000 TIME(PS) = 646.000 TEMP(K) = 299.95 PRESS = 0.0 - Etot = -15484.0117 EKtot = 3546.5674 EPtot = -19030.5791 - BOND = 23.7123 ANGLE = 15.8455 DIHED = 18.4337 - 1-4 NB = 17.9632 1-4 EEL = -649.3417 VDWAALS = 2846.3473 - EELEC = -21303.5393 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60029.9643 - Density = 0.9901 - DV/DL = 39.9875 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 281.48 - SC_Etot= 5.8732 SC_EKtot= 5.8732 SC_EPtot = 0.0000 - SC_BOND= 2.2713 SC_ANGLE= 3.6363 SC_DIHED = 3.6044 - SC_14NB= 0.0171 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 314000 TIME(PS) = 648.000 TEMP(K) = 299.73 PRESS = 0.0 - Etot = -15541.2286 EKtot = 3537.7278 EPtot = -19078.9563 - BOND = 28.8305 ANGLE = 17.3395 DIHED = 14.0402 - 1-4 NB = 14.8367 1-4 EEL = -643.3815 VDWAALS = 2924.6566 - EELEC = -21435.2784 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59988.5958 - Density = 0.9895 - DV/DL = 40.5874 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 314000 TIME(PS) = 648.000 TEMP(K) = 299.74 PRESS = 0.0 - Etot = -15534.9246 EKtot = 3544.0317 EPtot = -19078.9563 - BOND = 28.8305 ANGLE = 17.3395 DIHED = 14.0402 - 1-4 NB = 14.8367 1-4 EEL = -643.3815 VDWAALS = 2924.6566 - EELEC = -21435.2784 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59988.5958 - Density = 0.9907 - DV/DL = 40.5874 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 327.95 - SC_Etot= 6.8429 SC_EKtot= 6.8429 SC_EPtot = 0.0000 - SC_BOND= 2.2648 SC_ANGLE= 1.2271 SC_DIHED = 3.9093 - SC_14NB= 0.4639 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 315000 TIME(PS) = 650.000 TEMP(K) = 296.21 PRESS = 0.0 - Etot = -15432.2742 EKtot = 3496.1851 EPtot = -18928.4592 - BOND = 29.8167 ANGLE = 15.3639 DIHED = 17.0300 - 1-4 NB = 16.3665 1-4 EEL = -642.1790 VDWAALS = 2705.6541 - EELEC = -21070.5114 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60303.7931 - Density = 0.9843 - DV/DL = 23.8181 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 315000 TIME(PS) = 650.000 TEMP(K) = 296.14 PRESS = 0.0 - Etot = -15426.9050 EKtot = 3501.5542 EPtot = -18928.4592 - BOND = 29.8167 ANGLE = 15.3639 DIHED = 17.0300 - 1-4 NB = 16.3665 1-4 EEL = -642.1790 VDWAALS = 2705.6541 - EELEC = -21070.5114 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60303.7931 - Density = 0.9856 - DV/DL = 23.8181 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 259.51 - SC_Etot= 5.4149 SC_EKtot= 5.4149 SC_EPtot = 0.0000 - SC_BOND= 0.8493 SC_ANGLE= 1.7683 SC_DIHED = 3.8045 - SC_14NB= 0.4078 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 316000 TIME(PS) = 652.000 TEMP(K) = 295.27 PRESS = 0.0 - Etot = -15434.6446 EKtot = 3485.0244 EPtot = -18919.6690 - BOND = 32.6247 ANGLE = 18.0349 DIHED = 13.8859 - 1-4 NB = 14.9829 1-4 EEL = -639.5664 VDWAALS = 2707.5738 - EELEC = -21067.2047 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60360.8058 - Density = 0.9834 - DV/DL = 21.5684 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 316000 TIME(PS) = 652.000 TEMP(K) = 294.96 PRESS = 0.0 - Etot = -15432.1468 EKtot = 3487.5222 EPtot = -18919.6690 - BOND = 32.6247 ANGLE = 18.0349 DIHED = 13.8859 - 1-4 NB = 14.9829 1-4 EEL = -639.5664 VDWAALS = 2707.5738 - EELEC = -21067.2047 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60360.8058 - Density = 0.9846 - DV/DL = 21.5684 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 155.69 - SC_Etot= 3.2485 SC_EKtot= 3.2485 SC_EPtot = 0.0000 - SC_BOND= 0.9248 SC_ANGLE= 1.6209 SC_DIHED = 3.4698 - SC_14NB= 0.2975 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 317000 TIME(PS) = 654.000 TEMP(K) = 295.40 PRESS = 0.0 - Etot = -15607.0390 EKtot = 3486.6016 EPtot = -19093.6406 - BOND = 21.8078 ANGLE = 23.2171 DIHED = 17.5522 - 1-4 NB = 14.5023 1-4 EEL = -637.2795 VDWAALS = 2818.2780 - EELEC = -21351.7185 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59869.0508 - Density = 0.9915 - DV/DL = 32.8058 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 317000 TIME(PS) = 654.000 TEMP(K) = 295.24 PRESS = 0.0 - Etot = -15602.7624 EKtot = 3490.8782 EPtot = -19093.6406 - BOND = 21.8078 ANGLE = 23.2171 DIHED = 17.5522 - 1-4 NB = 14.5023 1-4 EEL = -637.2795 VDWAALS = 2818.2780 - EELEC = -21351.7185 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59869.0508 - Density = 0.9927 - DV/DL = 32.8058 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 308.57 - SC_Etot= 6.4385 SC_EKtot= 6.4385 SC_EPtot = 0.0000 - SC_BOND= 5.6686 SC_ANGLE= 1.5869 SC_DIHED = 4.1596 - SC_14NB= 0.9033 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 318000 TIME(PS) = 656.000 TEMP(K) = 304.42 PRESS = 0.0 - Etot = -15397.2517 EKtot = 3593.0842 EPtot = -18990.3359 - BOND = 34.2558 ANGLE = 19.9254 DIHED = 14.2650 - 1-4 NB = 15.9155 1-4 EEL = -641.3074 VDWAALS = 2802.8983 - EELEC = -21236.2885 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59889.5137 - Density = 0.9912 - DV/DL = 40.0871 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 318000 TIME(PS) = 656.000 TEMP(K) = 304.36 PRESS = 0.0 - Etot = -15391.6436 EKtot = 3598.6924 EPtot = -18990.3359 - BOND = 34.2558 ANGLE = 19.9254 DIHED = 14.2650 - 1-4 NB = 15.9155 1-4 EEL = -641.3074 VDWAALS = 2802.8983 - EELEC = -21236.2885 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59889.5137 - Density = 0.9924 - DV/DL = 40.0871 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 285.26 - SC_Etot= 5.9522 SC_EKtot= 5.9522 SC_EPtot = 0.0000 - SC_BOND= 4.0294 SC_ANGLE= 1.8782 SC_DIHED = 2.9658 - SC_14NB= 0.2449 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 319000 TIME(PS) = 658.000 TEMP(K) = 297.26 PRESS = 0.0 - Etot = -15453.6846 EKtot = 3508.5337 EPtot = -18962.2183 - BOND = 21.9116 ANGLE = 27.9418 DIHED = 15.4176 - 1-4 NB = 14.3178 1-4 EEL = -642.9077 VDWAALS = 2793.1798 - EELEC = -21192.0792 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60127.7603 - Density = 0.9872 - DV/DL = 52.9963 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 319000 TIME(PS) = 658.000 TEMP(K) = 297.23 PRESS = 0.0 - Etot = -15447.8921 EKtot = 3514.3262 EPtot = -18962.2183 - BOND = 21.9116 ANGLE = 27.9418 DIHED = 15.4176 - 1-4 NB = 14.3178 1-4 EEL = -642.9077 VDWAALS = 2793.1798 - EELEC = -21192.0792 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60127.7603 - Density = 0.9884 - DV/DL = 52.9963 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 287.85 - SC_Etot= 6.0062 SC_EKtot= 6.0062 SC_EPtot = 0.0000 - SC_BOND= 7.1075 SC_ANGLE= 3.7254 SC_DIHED = 3.8343 - SC_14NB= 0.2820 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 320000 TIME(PS) = 660.000 TEMP(K) = 301.36 PRESS = 0.0 - Etot = -15409.3600 EKtot = 3556.9307 EPtot = -18966.2907 - BOND = 34.1159 ANGLE = 22.7226 DIHED = 17.5521 - 1-4 NB = 16.0366 1-4 EEL = -643.2025 VDWAALS = 2720.7682 - EELEC = -21134.2837 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60213.7198 - Density = 0.9858 - DV/DL = 39.5314 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 320000 TIME(PS) = 660.000 TEMP(K) = 301.37 PRESS = 0.0 - Etot = -15402.9601 EKtot = 3563.3306 EPtot = -18966.2907 - BOND = 34.1159 ANGLE = 22.7226 DIHED = 17.5521 - 1-4 NB = 16.0366 1-4 EEL = -643.2025 VDWAALS = 2720.7682 - EELEC = -21134.2837 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60213.7198 - Density = 0.9870 - DV/DL = 39.5314 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 322.29 - SC_Etot= 6.7248 SC_EKtot= 6.7248 SC_EPtot = 0.0000 - SC_BOND= 1.6150 SC_ANGLE= 2.1717 SC_DIHED = 2.8182 - SC_14NB= 0.4593 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 321000 TIME(PS) = 662.000 TEMP(K) = 294.77 PRESS = 0.0 - Etot = -15561.5026 EKtot = 3479.1663 EPtot = -19040.6688 - BOND = 25.5506 ANGLE = 16.8021 DIHED = 13.5508 - 1-4 NB = 14.3969 1-4 EEL = -640.1839 VDWAALS = 2718.8189 - EELEC = -21189.6042 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59886.4663 - Density = 0.9912 - DV/DL = 44.1968 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 321000 TIME(PS) = 662.000 TEMP(K) = 294.86 PRESS = 0.0 - Etot = -15554.2589 EKtot = 3486.4099 EPtot = -19040.6688 - BOND = 25.5506 ANGLE = 16.8021 DIHED = 13.5508 - 1-4 NB = 14.3969 1-4 EEL = -640.1839 VDWAALS = 2718.8189 - EELEC = -21189.6042 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59886.4663 - Density = 0.9924 - DV/DL = 44.1968 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 376.14 - SC_Etot= 7.8483 SC_EKtot= 7.8483 SC_EPtot = 0.0000 - SC_BOND= 2.5007 SC_ANGLE= 3.2984 SC_DIHED = 3.6837 - SC_14NB= 0.2114 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 322000 TIME(PS) = 664.000 TEMP(K) = 308.61 PRESS = 0.0 - Etot = -15456.8536 EKtot = 3642.4749 EPtot = -19099.3285 - BOND = 35.4004 ANGLE = 25.1846 DIHED = 13.4600 - 1-4 NB = 16.5559 1-4 EEL = -640.4455 VDWAALS = 2770.3820 - EELEC = -21319.8658 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60280.8472 - Density = 0.9847 - DV/DL = 18.7442 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 322000 TIME(PS) = 664.000 TEMP(K) = 308.42 PRESS = 0.0 - Etot = -15452.6676 EKtot = 3646.6609 EPtot = -19099.3285 - BOND = 35.4004 ANGLE = 25.1846 DIHED = 13.4600 - 1-4 NB = 16.5559 1-4 EEL = -640.4455 VDWAALS = 2770.3820 - EELEC = -21319.8658 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60280.8472 - Density = 0.9859 - DV/DL = 18.7442 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 254.55 - SC_Etot= 5.3112 SC_EKtot= 5.3112 SC_EPtot = 0.0000 - SC_BOND= 4.6324 SC_ANGLE= 1.9719 SC_DIHED = 4.0337 - SC_14NB= 0.4939 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 323000 TIME(PS) = 666.000 TEMP(K) = 296.50 PRESS = 0.0 - Etot = -15501.2302 EKtot = 3499.5806 EPtot = -19000.8107 - BOND = 28.3063 ANGLE = 19.2617 DIHED = 16.8123 - 1-4 NB = 13.9202 1-4 EEL = -644.7999 VDWAALS = 2706.9293 - EELEC = -21141.2408 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60237.2249 - Density = 0.9854 - DV/DL = 53.1511 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 323000 TIME(PS) = 666.000 TEMP(K) = 296.56 PRESS = 0.0 - Etot = -15494.3703 EKtot = 3506.4404 EPtot = -19000.8107 - BOND = 28.3063 ANGLE = 19.2617 DIHED = 16.8123 - 1-4 NB = 13.9202 1-4 EEL = -644.7999 VDWAALS = 2706.9293 - EELEC = -21141.2408 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60237.2249 - Density = 0.9866 - DV/DL = 53.1511 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 344.41 - SC_Etot= 7.1864 SC_EKtot= 7.1864 SC_EPtot = 0.0000 - SC_BOND= 2.2862 SC_ANGLE= 3.1690 SC_DIHED = 3.2983 - SC_14NB= 0.3753 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 324000 TIME(PS) = 668.000 TEMP(K) = 297.83 PRESS = 0.0 - Etot = -15393.9483 EKtot = 3515.2227 EPtot = -18909.1710 - BOND = 28.6451 ANGLE = 20.5154 DIHED = 15.9672 - 1-4 NB = 14.2549 1-4 EEL = -635.1545 VDWAALS = 2741.8047 - EELEC = -21095.2038 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60705.0581 - Density = 0.9778 - DV/DL = 50.2218 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 324000 TIME(PS) = 668.000 TEMP(K) = 297.90 PRESS = 0.0 - Etot = -15386.8912 EKtot = 3522.2798 EPtot = -18909.1710 - BOND = 28.6451 ANGLE = 20.5154 DIHED = 15.9672 - 1-4 NB = 14.2549 1-4 EEL = -635.1545 VDWAALS = 2741.8047 - EELEC = -21095.2038 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60705.0581 - Density = 0.9790 - DV/DL = 50.2218 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 371.83 - SC_Etot= 7.7585 SC_EKtot= 7.7585 SC_EPtot = 0.0000 - SC_BOND= 0.9050 SC_ANGLE= 1.4313 SC_DIHED = 4.9852 - SC_14NB= 0.3132 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 325000 TIME(PS) = 670.000 TEMP(K) = 293.93 PRESS = 0.0 - Etot = -15611.5882 EKtot = 3469.2866 EPtot = -19080.8748 - BOND = 25.3891 ANGLE = 19.2786 DIHED = 14.3954 - 1-4 NB = 14.8950 1-4 EEL = -637.8943 VDWAALS = 2867.6849 - EELEC = -21384.6234 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59747.3177 - Density = 0.9935 - DV/DL = 36.0434 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 325000 TIME(PS) = 670.000 TEMP(K) = 293.68 PRESS = 0.0 - Etot = -15608.4910 EKtot = 3472.3838 EPtot = -19080.8748 - BOND = 25.3891 ANGLE = 19.2786 DIHED = 14.3954 - 1-4 NB = 14.8950 1-4 EEL = -637.8943 VDWAALS = 2867.6849 - EELEC = -21384.6234 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59747.3177 - Density = 0.9947 - DV/DL = 36.0434 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 165.17 - SC_Etot= 3.4464 SC_EKtot= 3.4464 SC_EPtot = 0.0000 - SC_BOND= 3.3245 SC_ANGLE= 4.1302 SC_DIHED = 3.7879 - SC_14NB= 0.2323 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 326000 TIME(PS) = 672.000 TEMP(K) = 294.01 PRESS = 0.0 - Etot = -15527.8336 EKtot = 3470.2068 EPtot = -18998.0403 - BOND = 28.8210 ANGLE = 17.9427 DIHED = 14.7220 - 1-4 NB = 14.2757 1-4 EEL = -636.6977 VDWAALS = 2839.8228 - EELEC = -21276.9269 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59519.6116 - Density = 0.9973 - DV/DL = 41.5187 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 326000 TIME(PS) = 672.000 TEMP(K) = 294.05 PRESS = 0.0 - Etot = -15521.2391 EKtot = 3476.8013 EPtot = -18998.0403 - BOND = 28.8210 ANGLE = 17.9427 DIHED = 14.7220 - 1-4 NB = 14.2757 1-4 EEL = -636.6977 VDWAALS = 2839.8228 - EELEC = -21276.9269 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59519.6116 - Density = 0.9985 - DV/DL = 41.5187 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 335.34 - SC_Etot= 6.9970 SC_EKtot= 6.9970 SC_EPtot = 0.0000 - SC_BOND= 4.3334 SC_ANGLE= 3.0076 SC_DIHED = 3.6453 - SC_14NB= 0.1550 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 327000 TIME(PS) = 674.000 TEMP(K) = 301.25 PRESS = 0.0 - Etot = -15568.5657 EKtot = 3555.5862 EPtot = -19124.1519 - BOND = 35.2764 ANGLE = 24.9895 DIHED = 20.7569 - 1-4 NB = 14.6300 1-4 EEL = -636.8285 VDWAALS = 2754.0248 - EELEC = -21337.0011 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59475.6439 - Density = 0.9981 - DV/DL = 44.8939 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 327000 TIME(PS) = 674.000 TEMP(K) = 301.09 PRESS = 0.0 - Etot = -15564.1257 EKtot = 3560.0261 EPtot = -19124.1519 - BOND = 35.2764 ANGLE = 24.9895 DIHED = 20.7569 - 1-4 NB = 14.6300 1-4 EEL = -636.8285 VDWAALS = 2754.0248 - EELEC = -21337.0011 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59475.6439 - Density = 0.9993 - DV/DL = 44.8939 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 218.68 - SC_Etot= 4.5628 SC_EKtot= 4.5628 SC_EPtot = 0.0000 - SC_BOND= 2.3880 SC_ANGLE= 5.7960 SC_DIHED = 3.1621 - SC_14NB= 0.0548 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 328000 TIME(PS) = 676.000 TEMP(K) = 306.15 PRESS = 0.0 - Etot = -15455.5964 EKtot = 3613.4602 EPtot = -19069.0566 - BOND = 27.9708 ANGLE = 15.7029 DIHED = 14.3453 - 1-4 NB = 17.3011 1-4 EEL = -637.6005 VDWAALS = 2828.9731 - EELEC = -21335.7493 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59675.4657 - Density = 0.9947 - DV/DL = 33.0423 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 328000 TIME(PS) = 676.000 TEMP(K) = 306.12 PRESS = 0.0 - Etot = -15449.5405 EKtot = 3619.5161 EPtot = -19069.0566 - BOND = 27.9708 ANGLE = 15.7029 DIHED = 14.3453 - 1-4 NB = 17.3011 1-4 EEL = -637.6005 VDWAALS = 2828.9731 - EELEC = -21335.7493 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59675.4657 - Density = 0.9959 - DV/DL = 33.0423 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 313.33 - SC_Etot= 6.5377 SC_EKtot= 6.5377 SC_EPtot = 0.0000 - SC_BOND= 1.5588 SC_ANGLE= 5.5755 SC_DIHED = 3.1687 - SC_14NB= 0.5412 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 329000 TIME(PS) = 678.000 TEMP(K) = 296.97 PRESS = 0.0 - Etot = -15597.3999 EKtot = 3505.1167 EPtot = -19102.5166 - BOND = 29.7105 ANGLE = 15.8444 DIHED = 14.2432 - 1-4 NB = 17.3690 1-4 EEL = -641.0480 VDWAALS = 2706.2599 - EELEC = -21244.8955 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60060.2162 - Density = 0.9883 - DV/DL = 41.3659 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 329000 TIME(PS) = 678.000 TEMP(K) = 297.13 PRESS = 0.0 - Etot = -15589.3528 EKtot = 3513.1638 EPtot = -19102.5166 - BOND = 29.7105 ANGLE = 15.8444 DIHED = 14.2432 - 1-4 NB = 17.3690 1-4 EEL = -641.0480 VDWAALS = 2706.2599 - EELEC = -21244.8955 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60060.2162 - Density = 0.9896 - DV/DL = 41.3659 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 391.49 - SC_Etot= 8.1687 SC_EKtot= 8.1687 SC_EPtot = 0.0000 - SC_BOND= 1.3869 SC_ANGLE= 0.7443 SC_DIHED = 3.8209 - SC_14NB= 0.1908 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 330000 TIME(PS) = 680.000 TEMP(K) = 295.64 PRESS = 0.0 - Etot = -15461.0018 EKtot = 3489.3711 EPtot = -18950.3729 - BOND = 26.2916 ANGLE = 18.8785 DIHED = 20.3434 - 1-4 NB = 17.4663 1-4 EEL = -637.5563 VDWAALS = 2790.8724 - EELEC = -21186.6687 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60303.2313 - Density = 0.9844 - DV/DL = 44.8726 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 330000 TIME(PS) = 680.000 TEMP(K) = 295.69 PRESS = 0.0 - Etot = -15454.2146 EKtot = 3496.1582 EPtot = -18950.3729 - BOND = 26.2916 ANGLE = 18.8785 DIHED = 20.3434 - 1-4 NB = 17.4663 1-4 EEL = -637.5563 VDWAALS = 2790.8724 - EELEC = -21186.6687 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60303.2313 - Density = 0.9856 - DV/DL = 44.8726 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 368.35 - SC_Etot= 7.6858 SC_EKtot= 7.6858 SC_EPtot = 0.0000 - SC_BOND= 2.6239 SC_ANGLE= 3.1153 SC_DIHED = 3.5481 - SC_14NB= 0.0783 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 331000 TIME(PS) = 682.000 TEMP(K) = 300.13 PRESS = 0.0 - Etot = -15388.0862 EKtot = 3542.3831 EPtot = -18930.4693 - BOND = 26.7948 ANGLE = 26.9727 DIHED = 21.7463 - 1-4 NB = 16.5560 1-4 EEL = -640.7144 VDWAALS = 2817.6247 - EELEC = -21199.4493 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60231.2954 - Density = 0.9855 - DV/DL = 32.4059 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 331000 TIME(PS) = 682.000 TEMP(K) = 299.96 PRESS = 0.0 - Etot = -15383.8589 EKtot = 3546.6104 EPtot = -18930.4693 - BOND = 26.7948 ANGLE = 26.9727 DIHED = 21.7463 - 1-4 NB = 16.5560 1-4 EEL = -640.7144 VDWAALS = 2817.6247 - EELEC = -21199.4493 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60231.2954 - Density = 0.9867 - DV/DL = 32.4059 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 286.69 - SC_Etot= 5.9818 SC_EKtot= 5.9818 SC_EPtot = 0.0000 - SC_BOND= 1.0914 SC_ANGLE= 1.5973 SC_DIHED = 2.9414 - SC_14NB= 0.4477 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 332000 TIME(PS) = 684.000 TEMP(K) = 298.70 PRESS = 0.0 - Etot = -15443.6762 EKtot = 3525.5312 EPtot = -18969.2074 - BOND = 30.5015 ANGLE = 18.4791 DIHED = 17.9597 - 1-4 NB = 14.8668 1-4 EEL = -638.1406 VDWAALS = 2801.5975 - EELEC = -21214.4714 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60075.0872 - Density = 0.9881 - DV/DL = 19.6416 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 332000 TIME(PS) = 684.000 TEMP(K) = 298.59 PRESS = 0.0 - Etot = -15438.7074 EKtot = 3530.5000 EPtot = -18969.2074 - BOND = 30.5015 ANGLE = 18.4791 DIHED = 17.9597 - 1-4 NB = 14.8668 1-4 EEL = -638.1406 VDWAALS = 2801.5975 - EELEC = -21214.4714 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60075.0872 - Density = 0.9893 - DV/DL = 19.6416 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 254.46 - SC_Etot= 5.3094 SC_EKtot= 5.3094 SC_EPtot = 0.0000 - SC_BOND= 4.0894 SC_ANGLE= 1.3033 SC_DIHED = 3.8303 - SC_14NB= 0.7930 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 333000 TIME(PS) = 686.000 TEMP(K) = 296.31 PRESS = 0.0 - Etot = -15538.9498 EKtot = 3497.3486 EPtot = -19036.2985 - BOND = 34.9434 ANGLE = 18.7424 DIHED = 14.9343 - 1-4 NB = 17.2644 1-4 EEL = -644.7226 VDWAALS = 2831.7792 - EELEC = -21309.2395 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59565.3605 - Density = 0.9965 - DV/DL = 49.5342 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 333000 TIME(PS) = 686.000 TEMP(K) = 296.04 PRESS = 0.0 - Etot = -15535.9432 EKtot = 3500.3552 EPtot = -19036.2985 - BOND = 34.9434 ANGLE = 18.7424 DIHED = 14.9343 - 1-4 NB = 17.2644 1-4 EEL = -644.7226 VDWAALS = 2831.7792 - EELEC = -21309.2395 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59565.3605 - Density = 0.9978 - DV/DL = 49.5342 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 206.08 - SC_Etot= 4.2999 SC_EKtot= 4.2999 SC_EPtot = 0.0000 - SC_BOND= 3.3672 SC_ANGLE= 3.6294 SC_DIHED = 3.3075 - SC_14NB= 0.3421 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 334000 TIME(PS) = 688.000 TEMP(K) = 298.22 PRESS = 0.0 - Etot = -15640.5868 EKtot = 3519.8733 EPtot = -19160.4601 - BOND = 31.6007 ANGLE = 11.3647 DIHED = 25.4210 - 1-4 NB = 15.7797 1-4 EEL = -633.7698 VDWAALS = 2888.6044 - EELEC = -21499.4608 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60606.6413 - Density = 0.9794 - DV/DL = 32.1492 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 334000 TIME(PS) = 688.000 TEMP(K) = 297.87 PRESS = 0.0 - Etot = -15638.4601 EKtot = 3522.0000 EPtot = -19160.4601 - BOND = 31.6007 ANGLE = 11.3647 DIHED = 25.4210 - 1-4 NB = 15.7797 1-4 EEL = -633.7698 VDWAALS = 2888.6044 - EELEC = -21499.4608 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60606.6413 - Density = 0.9806 - DV/DL = 32.1492 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 246.67 - SC_Etot= 5.1470 SC_EKtot= 5.1470 SC_EPtot = 0.0000 - SC_BOND= 2.9121 SC_ANGLE= 2.8373 SC_DIHED = 2.8335 - SC_14NB= 0.0886 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 335000 TIME(PS) = 690.000 TEMP(K) = 294.77 PRESS = 0.0 - Etot = -15507.5101 EKtot = 3479.1973 EPtot = -18986.7073 - BOND = 28.9637 ANGLE = 20.9115 DIHED = 18.0749 - 1-4 NB = 16.0362 1-4 EEL = -642.4511 VDWAALS = 2831.7077 - EELEC = -21259.9503 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60862.1961 - Density = 0.9753 - DV/DL = 23.4812 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 335000 TIME(PS) = 690.000 TEMP(K) = 294.48 PRESS = 0.0 - Etot = -15504.8133 EKtot = 3481.8940 EPtot = -18986.7073 - BOND = 28.9637 ANGLE = 20.9115 DIHED = 18.0749 - 1-4 NB = 16.0362 1-4 EEL = -642.4511 VDWAALS = 2831.7077 - EELEC = -21259.9503 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60862.1961 - Density = 0.9765 - DV/DL = 23.4812 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 151.00 - SC_Etot= 3.1507 SC_EKtot= 3.1507 SC_EPtot = 0.0000 - SC_BOND= 4.0231 SC_ANGLE= 1.4449 SC_DIHED = 2.6812 - SC_14NB= 0.1581 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 336000 TIME(PS) = 692.000 TEMP(K) = 297.54 PRESS = 0.0 - Etot = -15354.5530 EKtot = 3511.8718 EPtot = -18866.4248 - BOND = 32.6111 ANGLE = 20.3553 DIHED = 21.2163 - 1-4 NB = 14.6153 1-4 EEL = -640.6951 VDWAALS = 2751.8912 - EELEC = -21066.4189 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60759.7505 - Density = 0.9770 - DV/DL = 41.3583 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 336000 TIME(PS) = 692.000 TEMP(K) = 297.37 PRESS = 0.0 - Etot = -15350.4321 EKtot = 3515.9927 EPtot = -18866.4248 - BOND = 32.6111 ANGLE = 20.3553 DIHED = 21.2163 - 1-4 NB = 14.6153 1-4 EEL = -640.6951 VDWAALS = 2751.8912 - EELEC = -21066.4189 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60759.7505 - Density = 0.9782 - DV/DL = 41.3583 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 222.78 - SC_Etot= 4.6484 SC_EKtot= 4.6484 SC_EPtot = 0.0000 - SC_BOND= 5.4669 SC_ANGLE= 2.9564 SC_DIHED = 3.5271 - SC_14NB= 0.1666 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 337000 TIME(PS) = 694.000 TEMP(K) = 302.40 PRESS = 0.0 - Etot = -15356.3523 EKtot = 3569.2280 EPtot = -18925.5803 - BOND = 27.7903 ANGLE = 17.9676 DIHED = 18.8514 - 1-4 NB = 14.9727 1-4 EEL = -632.4933 VDWAALS = 2904.9793 - EELEC = -21277.6483 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60975.6244 - Density = 0.9735 - DV/DL = 11.6446 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 337000 TIME(PS) = 694.000 TEMP(K) = 302.63 PRESS = 0.0 - Etot = -15347.2893 EKtot = 3578.2910 EPtot = -18925.5803 - BOND = 27.7903 ANGLE = 17.9676 DIHED = 18.8514 - 1-4 NB = 14.9727 1-4 EEL = -632.4933 VDWAALS = 2904.9793 - EELEC = -21277.6483 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60975.6244 - Density = 0.9747 - DV/DL = 11.6446 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 498.97 - SC_Etot= 10.4112 SC_EKtot= 10.4112 SC_EPtot = 0.0000 - SC_BOND= 3.4192 SC_ANGLE= 1.7431 SC_DIHED = 2.8073 - SC_14NB= 0.0955 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 338000 TIME(PS) = 696.000 TEMP(K) = 296.18 PRESS = 0.0 - Etot = -15467.5385 EKtot = 3495.7952 EPtot = -18963.3337 - BOND = 30.5767 ANGLE = 19.5492 DIHED = 14.1335 - 1-4 NB = 15.3935 1-4 EEL = -644.3879 VDWAALS = 2781.9264 - EELEC = -21180.5252 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60449.9139 - Density = 0.9820 - DV/DL = 43.3434 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 338000 TIME(PS) = 696.000 TEMP(K) = 296.12 PRESS = 0.0 - Etot = -15462.1059 EKtot = 3501.2278 EPtot = -18963.3337 - BOND = 30.5767 ANGLE = 19.5492 DIHED = 14.1335 - 1-4 NB = 15.3935 1-4 EEL = -644.3879 VDWAALS = 2781.9264 - EELEC = -21180.5252 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60449.9139 - Density = 0.9832 - DV/DL = 43.3434 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 296.64 - SC_Etot= 6.1895 SC_EKtot= 6.1895 SC_EPtot = 0.0000 - SC_BOND= 2.8776 SC_ANGLE= 1.7921 SC_DIHED = 4.1065 - SC_14NB= 0.7044 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 339000 TIME(PS) = 698.000 TEMP(K) = 298.89 PRESS = 0.0 - Etot = -15556.2074 EKtot = 3527.7920 EPtot = -19083.9994 - BOND = 33.5126 ANGLE = 16.4331 DIHED = 15.4244 - 1-4 NB = 13.5607 1-4 EEL = -636.6768 VDWAALS = 2858.1273 - EELEC = -21384.3806 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60169.9751 - Density = 0.9865 - DV/DL = 43.2027 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 339000 TIME(PS) = 698.000 TEMP(K) = 298.69 PRESS = 0.0 - Etot = -15552.3563 EKtot = 3531.6431 EPtot = -19083.9994 - BOND = 33.5126 ANGLE = 16.4331 DIHED = 15.4244 - 1-4 NB = 13.5607 1-4 EEL = -636.6768 VDWAALS = 2858.1273 - EELEC = -21384.3806 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60169.9751 - Density = 0.9877 - DV/DL = 43.2027 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 190.53 - SC_Etot= 3.9755 SC_EKtot= 3.9755 SC_EPtot = 0.0000 - SC_BOND= 5.0189 SC_ANGLE= 3.4299 SC_DIHED = 2.7182 - SC_14NB= 0.2103 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 340000 TIME(PS) = 700.000 TEMP(K) = 295.65 PRESS = 0.0 - Etot = -15486.0800 EKtot = 3489.5452 EPtot = -18975.6252 - BOND = 27.5567 ANGLE = 16.9297 DIHED = 17.0984 - 1-4 NB = 15.4812 1-4 EEL = -631.7359 VDWAALS = 2759.6352 - EELEC = -21180.5906 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60235.7993 - Density = 0.9855 - DV/DL = 42.9070 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 340000 TIME(PS) = 700.000 TEMP(K) = 295.40 PRESS = 0.0 - Etot = -15482.8827 EKtot = 3492.7424 EPtot = -18975.6252 - BOND = 27.5567 ANGLE = 16.9297 DIHED = 17.0984 - 1-4 NB = 15.4812 1-4 EEL = -631.7359 VDWAALS = 2759.6352 - EELEC = -21180.5906 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60235.7993 - Density = 0.9867 - DV/DL = 42.9070 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 180.27 - SC_Etot= 3.7614 SC_EKtot= 3.7614 SC_EPtot = 0.0000 - SC_BOND= 3.2832 SC_ANGLE= 2.3591 SC_DIHED = 3.2707 - SC_14NB= 0.0828 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 341000 TIME(PS) = 702.000 TEMP(K) = 294.55 PRESS = 0.0 - Etot = -15658.3323 EKtot = 3476.5728 EPtot = -19134.9051 - BOND = 29.9897 ANGLE = 16.6362 DIHED = 21.4315 - 1-4 NB = 15.2966 1-4 EEL = -642.2296 VDWAALS = 2901.9010 - EELEC = -21477.9304 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60270.5968 - Density = 0.9849 - DV/DL = 42.8208 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 341000 TIME(PS) = 702.000 TEMP(K) = 294.41 PRESS = 0.0 - Etot = -15653.8140 EKtot = 3481.0911 EPtot = -19134.9051 - BOND = 29.9897 ANGLE = 16.6362 DIHED = 21.4315 - 1-4 NB = 15.2966 1-4 EEL = -642.2296 VDWAALS = 2901.9010 - EELEC = -21477.9304 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60270.5968 - Density = 0.9861 - DV/DL = 42.8208 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 308.40 - SC_Etot= 6.4350 SC_EKtot= 6.4350 SC_EPtot = 0.0000 - SC_BOND= 4.0302 SC_ANGLE= 2.3000 SC_DIHED = 5.7761 - SC_14NB= 0.1748 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 342000 TIME(PS) = 704.000 TEMP(K) = 297.51 PRESS = 0.0 - Etot = -15585.0930 EKtot = 3511.5103 EPtot = -19096.6033 - BOND = 33.1846 ANGLE = 18.0043 DIHED = 16.6557 - 1-4 NB = 16.1346 1-4 EEL = -636.5844 VDWAALS = 2873.9168 - EELEC = -21417.9148 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60206.6669 - Density = 0.9859 - DV/DL = 11.2181 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 342000 TIME(PS) = 704.000 TEMP(K) = 297.66 PRESS = 0.0 - Etot = -15577.1341 EKtot = 3519.4692 EPtot = -19096.6033 - BOND = 33.1846 ANGLE = 18.0043 DIHED = 16.6557 - 1-4 NB = 16.1346 1-4 EEL = -636.5844 VDWAALS = 2873.9168 - EELEC = -21417.9148 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60206.6669 - Density = 0.9871 - DV/DL = 11.2181 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 423.39 - SC_Etot= 8.8342 SC_EKtot= 8.8342 SC_EPtot = 0.0000 - SC_BOND= 6.4676 SC_ANGLE= 2.3292 SC_DIHED = 5.9113 - SC_14NB= 0.3408 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 343000 TIME(PS) = 706.000 TEMP(K) = 299.05 PRESS = 0.0 - Etot = -15564.3166 EKtot = 3529.6465 EPtot = -19093.9631 - BOND = 33.2846 ANGLE = 17.7142 DIHED = 17.4507 - 1-4 NB = 14.8274 1-4 EEL = -642.9337 VDWAALS = 2809.9555 - EELEC = -21344.2619 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59862.0073 - Density = 0.9916 - DV/DL = 46.4793 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 343000 TIME(PS) = 706.000 TEMP(K) = 299.25 PRESS = 0.0 - Etot = -15555.6936 EKtot = 3538.2695 EPtot = -19093.9631 - BOND = 33.2846 ANGLE = 17.7142 DIHED = 17.4507 - 1-4 NB = 14.8274 1-4 EEL = -642.9337 VDWAALS = 2809.9555 - EELEC = -21344.2619 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59862.0073 - Density = 0.9928 - DV/DL = 46.4793 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 435.50 - SC_Etot= 9.0870 SC_EKtot= 9.0870 SC_EPtot = 0.0000 - SC_BOND= 1.0707 SC_ANGLE= 3.4928 SC_DIHED = 4.6940 - SC_14NB= 0.2972 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 344000 TIME(PS) = 708.000 TEMP(K) = 304.57 PRESS = 0.0 - Etot = -15525.7684 EKtot = 3594.8254 EPtot = -19120.5938 - BOND = 34.3197 ANGLE = 16.4284 DIHED = 15.7378 - 1-4 NB = 15.0531 1-4 EEL = -637.1758 VDWAALS = 2761.2094 - EELEC = -21326.1664 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59851.4498 - Density = 0.9918 - DV/DL = 57.4805 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 344000 TIME(PS) = 708.000 TEMP(K) = 304.20 PRESS = 0.0 - Etot = -15523.7733 EKtot = 3596.8206 EPtot = -19120.5938 - BOND = 34.3197 ANGLE = 16.4284 DIHED = 15.7378 - 1-4 NB = 15.0531 1-4 EEL = -637.1758 VDWAALS = 2761.2094 - EELEC = -21326.1664 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59851.4498 - Density = 0.9930 - DV/DL = 57.4805 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 112.63 - SC_Etot= 2.3500 SC_EKtot= 2.3500 SC_EPtot = 0.0000 - SC_BOND= 3.4025 SC_ANGLE= 4.4111 SC_DIHED = 3.0430 - SC_14NB= 0.8259 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 345000 TIME(PS) = 710.000 TEMP(K) = 293.14 PRESS = 0.0 - Etot = -15615.3847 EKtot = 3459.9023 EPtot = -19075.2870 - BOND = 26.9497 ANGLE = 25.9598 DIHED = 22.8104 - 1-4 NB = 15.9202 1-4 EEL = -639.1807 VDWAALS = 2670.6141 - EELEC = -21198.3605 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60300.9682 - Density = 0.9844 - DV/DL = 30.9513 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 345000 TIME(PS) = 710.000 TEMP(K) = 293.20 PRESS = 0.0 - Etot = -15608.5282 EKtot = 3466.7588 EPtot = -19075.2870 - BOND = 26.9497 ANGLE = 25.9598 DIHED = 22.8104 - 1-4 NB = 15.9202 1-4 EEL = -639.1807 VDWAALS = 2670.6141 - EELEC = -21198.3605 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60300.9682 - Density = 0.9856 - DV/DL = 30.9513 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 351.53 - SC_Etot= 7.3348 SC_EKtot= 7.3348 SC_EPtot = 0.0000 - SC_BOND= 1.7659 SC_ANGLE= 2.7618 SC_DIHED = 3.0230 - SC_14NB= 0.3204 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 346000 TIME(PS) = 712.000 TEMP(K) = 291.81 PRESS = 0.0 - Etot = -15533.7150 EKtot = 3444.1785 EPtot = -18977.8935 - BOND = 33.0096 ANGLE = 17.4687 DIHED = 21.3620 - 1-4 NB = 15.4797 1-4 EEL = -630.3468 VDWAALS = 2800.4531 - EELEC = -21235.3197 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60361.5064 - Density = 0.9834 - DV/DL = 44.4839 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 346000 TIME(PS) = 712.000 TEMP(K) = 291.39 PRESS = 0.0 - Etot = -15532.5991 EKtot = 3445.2944 EPtot = -18977.8935 - BOND = 33.0096 ANGLE = 17.4687 DIHED = 21.3620 - 1-4 NB = 15.4797 1-4 EEL = -630.3468 VDWAALS = 2800.4531 - EELEC = -21235.3197 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60361.5064 - Density = 0.9846 - DV/DL = 44.4839 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 197.20 - SC_Etot= 4.1147 SC_EKtot= 4.1147 SC_EPtot = 0.0000 - SC_BOND= 0.7382 SC_ANGLE= 4.7485 SC_DIHED = 3.8772 - SC_14NB= 0.1218 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 347000 TIME(PS) = 714.000 TEMP(K) = 295.09 PRESS = 0.0 - Etot = -15634.2475 EKtot = 3482.9639 EPtot = -19117.2114 - BOND = 30.7098 ANGLE = 14.5407 DIHED = 17.8285 - 1-4 NB = 15.0839 1-4 EEL = -641.0813 VDWAALS = 2761.5641 - EELEC = -21315.8571 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59766.5063 - Density = 0.9932 - DV/DL = 66.2606 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 347000 TIME(PS) = 714.000 TEMP(K) = 294.75 PRESS = 0.0 - Etot = -15632.2041 EKtot = 3485.0073 EPtot = -19117.2114 - BOND = 30.7098 ANGLE = 14.5407 DIHED = 17.8285 - 1-4 NB = 15.0839 1-4 EEL = -641.0813 VDWAALS = 2761.5641 - EELEC = -21315.8571 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59766.5063 - Density = 0.9944 - DV/DL = 66.2606 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 231.86 - SC_Etot= 4.8378 SC_EKtot= 4.8378 SC_EPtot = 0.0000 - SC_BOND= 4.3544 SC_ANGLE= 1.8427 SC_DIHED = 3.1554 - SC_14NB= 0.1409 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 348000 TIME(PS) = 716.000 TEMP(K) = 293.18 PRESS = 0.0 - Etot = -15601.2871 EKtot = 3460.4001 EPtot = -19061.6872 - BOND = 26.1862 ANGLE = 18.3682 DIHED = 19.5064 - 1-4 NB = 15.0257 1-4 EEL = -645.4400 VDWAALS = 2799.9686 - EELEC = -21295.3023 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59796.2587 - Density = 0.9927 - DV/DL = 52.5008 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 348000 TIME(PS) = 716.000 TEMP(K) = 293.40 PRESS = 0.0 - Etot = -15592.5388 EKtot = 3469.1484 EPtot = -19061.6872 - BOND = 26.1862 ANGLE = 18.3682 DIHED = 19.5064 - 1-4 NB = 15.0257 1-4 EEL = -645.4400 VDWAALS = 2799.9686 - EELEC = -21295.3023 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59796.2587 - Density = 0.9939 - DV/DL = 52.5008 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 435.74 - SC_Etot= 9.0919 SC_EKtot= 9.0919 SC_EPtot = 0.0000 - SC_BOND= 2.7028 SC_ANGLE= 2.0909 SC_DIHED = 3.4477 - SC_14NB= 0.3930 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 349000 TIME(PS) = 718.000 TEMP(K) = 299.35 PRESS = 0.0 - Etot = -15562.7996 EKtot = 3533.1558 EPtot = -19095.9554 - BOND = 25.7141 ANGLE = 14.9899 DIHED = 13.1227 - 1-4 NB = 13.9896 1-4 EEL = -635.3184 VDWAALS = 2730.4354 - EELEC = -21258.8887 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60273.0374 - Density = 0.9848 - DV/DL = 36.0125 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 349000 TIME(PS) = 718.000 TEMP(K) = 299.42 PRESS = 0.0 - Etot = -15555.6646 EKtot = 3540.2908 EPtot = -19095.9554 - BOND = 25.7141 ANGLE = 14.9899 DIHED = 13.1227 - 1-4 NB = 13.9896 1-4 EEL = -635.3184 VDWAALS = 2730.4354 - EELEC = -21258.8887 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60273.0374 - Density = 0.9861 - DV/DL = 36.0125 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 390.05 - SC_Etot= 8.1386 SC_EKtot= 8.1386 SC_EPtot = 0.0000 - SC_BOND= 3.6957 SC_ANGLE= 3.4043 SC_DIHED = 6.8683 - SC_14NB= 0.2122 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 294.84 PRESS = 0.0 - Etot = -15561.4924 EKtot = 3480.0320 EPtot = -19041.5244 - BOND = 27.0871 ANGLE = 25.2483 DIHED = 15.7632 - 1-4 NB = 16.3118 1-4 EEL = -642.7273 VDWAALS = 2731.9731 - EELEC = -21215.1806 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60178.6999 - Density = 0.9864 - DV/DL = 35.0007 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 294.72 PRESS = 0.0 - Etot = -15556.7720 EKtot = 3484.7524 EPtot = -19041.5244 - BOND = 27.0871 ANGLE = 25.2483 DIHED = 15.7632 - 1-4 NB = 16.3118 1-4 EEL = -642.7273 VDWAALS = 2731.9731 - EELEC = -21215.1806 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60178.6999 - Density = 0.9876 - DV/DL = 35.0007 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 292.09 - SC_Etot= 6.0946 SC_EKtot= 6.0946 SC_EPtot = 0.0000 - SC_BOND= 2.2811 SC_ANGLE= 2.2479 SC_DIHED = 5.4447 - SC_14NB= 0.4380 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 298.01 PRESS = 0.0 - Etot = -15515.0330 EKtot = 3517.4241 EPtot = -19032.4570 - BOND = 29.2941 ANGLE = 19.6033 DIHED = 17.5548 - 1-4 NB = 15.0625 1-4 EEL = -639.4082 VDWAALS = 2792.8085 - EELEC = -21267.3720 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60043.3516 - Density = 0.9887 - DV/DL = 35.1300 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.79 PRESS = 0.0 - Etot = 80.8033 EKtot = 44.7525 EPtot = 69.3384 - BOND = 3.8472 ANGLE = 3.4479 DIHED = 3.4077 - 1-4 NB = 1.4102 1-4 EEL = 4.1093 VDWAALS = 69.5008 - EELEC = 112.7960 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 383.5135 - Density = 0.0063 - DV/DL = 10.8230 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 297.95 PRESS = 0.0 - Etot = -15509.6006 EKtot = 3522.8564 EPtot = -19032.4570 - BOND = 29.2941 ANGLE = 19.6033 DIHED = 17.5548 - 1-4 NB = 15.0625 1-4 EEL = -639.4082 VDWAALS = 2792.8085 - EELEC = -21267.3720 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60043.3516 - Density = 0.9899 - DV/DL = 35.1300 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 295.92 - SC_Etot= 16.0204 SC_EKtot= 6.1745 SC_EPtot = 9.8459 - SC_BOND= 2.8438 SC_ANGLE= 2.9013 SC_DIHED = 3.8358 - SC_14NB= 0.3644 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.79 PRESS = 0.0 - Etot = 80.8302 EKtot = 44.8115 EPtot = 69.3384 - BOND = 3.8472 ANGLE = 3.4479 DIHED = 3.4077 - 1-4 NB = 1.4102 1-4 EEL = 4.1093 VDWAALS = 69.5008 - EELEC = 112.7960 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 383.5135 - Density = 0.0063 - DV/DL = 10.8230 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 92.31 - SC_Etot= 3.1721 SC_EKtot= 1.9261 SC_EPtot = 2.4816 - SC_BOND= 1.5830 SC_ANGLE= 1.2815 SC_DIHED = 0.9007 - SC_14NB= 0.2479 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.79 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 34.7769 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3360 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 34.7769 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 351000 TIME(PS) = 722.000 TEMP(K) = 293.35 PRESS = 0.0 - Etot = -15590.1042 EKtot = 3462.3975 EPtot = -19052.5017 - BOND = 27.8855 ANGLE = 22.3831 DIHED = 16.5075 - 1-4 NB = 15.6277 1-4 EEL = -636.2278 VDWAALS = 2844.3469 - EELEC = -21343.0246 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59373.1481 - Density = 0.9998 - DV/DL = 15.4217 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 351000 TIME(PS) = 722.000 TEMP(K) = 293.38 PRESS = 0.0 - Etot = -15583.6943 EKtot = 3468.8074 EPtot = -19052.5017 - BOND = 27.8855 ANGLE = 22.3831 DIHED = 16.5075 - 1-4 NB = 15.6277 1-4 EEL = -636.2278 VDWAALS = 2844.3469 - EELEC = -21343.0246 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59373.1481 - Density = 1.0010 - DV/DL = 15.4217 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 344.38 - SC_Etot= 7.1857 SC_EKtot= 7.1857 SC_EPtot = 0.0000 - SC_BOND= 4.1739 SC_ANGLE= 2.0178 SC_DIHED = 3.0767 - SC_14NB= 0.7101 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 352000 TIME(PS) = 724.000 TEMP(K) = 301.36 PRESS = 0.0 - Etot = -15484.3368 EKtot = 3556.8877 EPtot = -19041.2245 - BOND = 30.5201 ANGLE = 16.6619 DIHED = 24.4362 - 1-4 NB = 14.3973 1-4 EEL = -637.3347 VDWAALS = 2759.7939 - EELEC = -21249.6994 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59421.7130 - Density = 0.9990 - DV/DL = 36.4936 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 352000 TIME(PS) = 724.000 TEMP(K) = 301.46 PRESS = 0.0 - Etot = -15476.8554 EKtot = 3564.3691 EPtot = -19041.2245 - BOND = 30.5201 ANGLE = 16.6619 DIHED = 24.4362 - 1-4 NB = 14.3973 1-4 EEL = -637.3347 VDWAALS = 2759.7939 - EELEC = -21249.6994 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59421.7130 - Density = 1.0002 - DV/DL = 36.4936 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 361.97 - SC_Etot= 7.5527 SC_EKtot= 7.5527 SC_EPtot = 0.0000 - SC_BOND= 2.3518 SC_ANGLE= 3.7217 SC_DIHED = 3.0035 - SC_14NB= 0.6428 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 353000 TIME(PS) = 726.000 TEMP(K) = 299.88 PRESS = 0.0 - Etot = -15539.5305 EKtot = 3539.4460 EPtot = -19078.9766 - BOND = 31.4603 ANGLE = 18.3686 DIHED = 19.1081 - 1-4 NB = 15.5509 1-4 EEL = -632.7413 VDWAALS = 2771.7619 - EELEC = -21302.4849 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.6049 - Density = 0.9904 - DV/DL = 27.3144 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 353000 TIME(PS) = 726.000 TEMP(K) = 299.79 PRESS = 0.0 - Etot = -15534.3408 EKtot = 3544.6357 EPtot = -19078.9766 - BOND = 31.4603 ANGLE = 18.3686 DIHED = 19.1081 - 1-4 NB = 15.5509 1-4 EEL = -632.7413 VDWAALS = 2771.7619 - EELEC = -21302.4849 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.6049 - Density = 0.9916 - DV/DL = 27.3144 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 253.38 - SC_Etot= 5.2870 SC_EKtot= 5.2870 SC_EPtot = 0.0000 - SC_BOND= 1.3714 SC_ANGLE= 1.8281 SC_DIHED = 3.0042 - SC_14NB= 0.3674 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 354000 TIME(PS) = 728.000 TEMP(K) = 302.57 PRESS = 0.0 - Etot = -15315.3112 EKtot = 3571.2036 EPtot = -18886.5148 - BOND = 25.5684 ANGLE = 21.4972 DIHED = 16.3360 - 1-4 NB = 14.7194 1-4 EEL = -635.2849 VDWAALS = 2760.6527 - EELEC = -21090.0037 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59952.4986 - Density = 0.9901 - DV/DL = 63.4545 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 354000 TIME(PS) = 728.000 TEMP(K) = 302.32 PRESS = 0.0 - Etot = -15311.9430 EKtot = 3574.5718 EPtot = -18886.5148 - BOND = 25.5684 ANGLE = 21.4972 DIHED = 16.3360 - 1-4 NB = 14.7194 1-4 EEL = -635.2849 VDWAALS = 2760.6527 - EELEC = -21090.0037 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59952.4986 - Density = 0.9913 - DV/DL = 63.4545 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 247.26 - SC_Etot= 5.1592 SC_EKtot= 5.1592 SC_EPtot = 0.0000 - SC_BOND= 3.6524 SC_ANGLE= 1.6095 SC_DIHED = 3.1234 - SC_14NB= 0.2338 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 355000 TIME(PS) = 730.000 TEMP(K) = 294.74 PRESS = 0.0 - Etot = -15567.3264 EKtot = 3478.7522 EPtot = -19046.0786 - BOND = 33.8940 ANGLE = 23.8200 DIHED = 16.5668 - 1-4 NB = 15.6499 1-4 EEL = -642.3854 VDWAALS = 2752.6641 - EELEC = -21246.2880 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60452.0866 - Density = 0.9819 - DV/DL = 18.8939 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 355000 TIME(PS) = 730.000 TEMP(K) = 294.60 PRESS = 0.0 - Etot = -15562.8095 EKtot = 3483.2690 EPtot = -19046.0786 - BOND = 33.8940 ANGLE = 23.8200 DIHED = 16.5668 - 1-4 NB = 15.6499 1-4 EEL = -642.3854 VDWAALS = 2752.6641 - EELEC = -21246.2880 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60452.0866 - Density = 0.9831 - DV/DL = 18.8939 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 235.99 - SC_Etot= 4.9240 SC_EKtot= 4.9240 SC_EPtot = 0.0000 - SC_BOND= 3.8270 SC_ANGLE= 5.1547 SC_DIHED = 4.4897 - SC_14NB= 0.3899 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 356000 TIME(PS) = 732.000 TEMP(K) = 299.95 PRESS = 0.0 - Etot = -15446.5913 EKtot = 3540.3213 EPtot = -18986.9125 - BOND = 33.3028 ANGLE = 16.2039 DIHED = 16.3104 - 1-4 NB = 13.8088 1-4 EEL = -641.4595 VDWAALS = 2729.2529 - EELEC = -21154.3318 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59530.7009 - Density = 0.9971 - DV/DL = 44.1749 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 356000 TIME(PS) = 732.000 TEMP(K) = 299.92 PRESS = 0.0 - Etot = -15440.7207 EKtot = 3546.1919 EPtot = -18986.9125 - BOND = 33.3028 ANGLE = 16.2039 DIHED = 16.3104 - 1-4 NB = 13.8088 1-4 EEL = -641.4595 VDWAALS = 2729.2529 - EELEC = -21154.3318 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59530.7009 - Density = 0.9984 - DV/DL = 44.1749 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 326.58 - SC_Etot= 6.8144 SC_EKtot= 6.8144 SC_EPtot = 0.0000 - SC_BOND= 0.9377 SC_ANGLE= 3.8112 SC_DIHED = 3.5034 - SC_14NB= 0.6704 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 357000 TIME(PS) = 734.000 TEMP(K) = 294.14 PRESS = 0.0 - Etot = -15501.3824 EKtot = 3471.6855 EPtot = -18973.0680 - BOND = 32.2469 ANGLE = 15.6583 DIHED = 27.9858 - 1-4 NB = 13.3363 1-4 EEL = -641.7025 VDWAALS = 2679.0880 - EELEC = -21099.6807 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60245.5023 - Density = 0.9853 - DV/DL = 54.8026 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 357000 TIME(PS) = 734.000 TEMP(K) = 294.00 PRESS = 0.0 - Etot = -15496.8719 EKtot = 3476.1960 EPtot = -18973.0680 - BOND = 32.2469 ANGLE = 15.6583 DIHED = 27.9858 - 1-4 NB = 13.3363 1-4 EEL = -641.7025 VDWAALS = 2679.0880 - EELEC = -21099.6807 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60245.5023 - Density = 0.9865 - DV/DL = 54.8026 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 262.82 - SC_Etot= 5.4839 SC_EKtot= 5.4839 SC_EPtot = 0.0000 - SC_BOND= 1.6398 SC_ANGLE= 4.3951 SC_DIHED = 4.4668 - SC_14NB= -0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 358000 TIME(PS) = 736.000 TEMP(K) = 296.80 PRESS = 0.0 - Etot = -15443.5117 EKtot = 3503.1484 EPtot = -18946.6601 - BOND = 36.7899 ANGLE = 14.0928 DIHED = 23.9428 - 1-4 NB = 15.1739 1-4 EEL = -641.5911 VDWAALS = 2697.5444 - EELEC = -21092.6129 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60164.6539 - Density = 0.9866 - DV/DL = 32.2948 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 358000 TIME(PS) = 736.000 TEMP(K) = 296.68 PRESS = 0.0 - Etot = -15438.8171 EKtot = 3507.8430 EPtot = -18946.6601 - BOND = 36.7899 ANGLE = 14.0928 DIHED = 23.9428 - 1-4 NB = 15.1739 1-4 EEL = -641.5911 VDWAALS = 2697.5444 - EELEC = -21092.6129 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60164.6539 - Density = 0.9878 - DV/DL = 32.2948 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 269.95 - SC_Etot= 5.6327 SC_EKtot= 5.6327 SC_EPtot = 0.0000 - SC_BOND= 6.0536 SC_ANGLE= 3.1587 SC_DIHED = 3.7365 - SC_14NB= 0.3286 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 359000 TIME(PS) = 738.000 TEMP(K) = 302.75 PRESS = 0.0 - Etot = -15513.6493 EKtot = 3573.3633 EPtot = -19087.0126 - BOND = 33.5687 ANGLE = 12.1849 DIHED = 15.7284 - 1-4 NB = 17.0702 1-4 EEL = -645.0261 VDWAALS = 2709.1119 - EELEC = -21229.6506 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59440.0788 - Density = 0.9986 - DV/DL = 26.2208 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 359000 TIME(PS) = 738.000 TEMP(K) = 302.78 PRESS = 0.0 - Etot = -15507.0087 EKtot = 3580.0039 EPtot = -19087.0126 - BOND = 33.5687 ANGLE = 12.1849 DIHED = 15.7284 - 1-4 NB = 17.0702 1-4 EEL = -645.0261 VDWAALS = 2709.1119 - EELEC = -21229.6506 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59440.0788 - Density = 0.9999 - DV/DL = 26.2208 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 352.38 - SC_Etot= 7.3526 SC_EKtot= 7.3526 SC_EPtot = 0.0000 - SC_BOND= 1.6777 SC_ANGLE= 5.2165 SC_DIHED = 3.2703 - SC_14NB= 0.2284 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 360000 TIME(PS) = 740.000 TEMP(K) = 301.98 PRESS = 0.0 - Etot = -15404.8509 EKtot = 3564.3003 EPtot = -18969.1512 - BOND = 26.7057 ANGLE = 18.6954 DIHED = 16.4838 - 1-4 NB = 14.2195 1-4 EEL = -638.0116 VDWAALS = 2785.7727 - EELEC = -21193.0166 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60248.9122 - Density = 0.9852 - DV/DL = 22.8888 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 360000 TIME(PS) = 740.000 TEMP(K) = 302.17 PRESS = 0.0 - Etot = -15396.3931 EKtot = 3572.7581 EPtot = -18969.1512 - BOND = 26.7057 ANGLE = 18.6954 DIHED = 16.4838 - 1-4 NB = 14.2195 1-4 EEL = -638.0116 VDWAALS = 2785.7727 - EELEC = -21193.0166 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60248.9122 - Density = 0.9865 - DV/DL = 22.8888 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 447.86 - SC_Etot= 9.3449 SC_EKtot= 9.3449 SC_EPtot = 0.0000 - SC_BOND= 1.4372 SC_ANGLE= 1.7117 SC_DIHED = 3.6025 - SC_14NB= 0.5558 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 361000 TIME(PS) = 742.000 TEMP(K) = 292.61 PRESS = 0.0 - Etot = -15600.7059 EKtot = 3453.6006 EPtot = -19054.3065 - BOND = 26.8561 ANGLE = 16.4420 DIHED = 20.0049 - 1-4 NB = 13.2664 1-4 EEL = -634.9694 VDWAALS = 2959.1632 - EELEC = -21455.0697 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59778.2400 - Density = 0.9930 - DV/DL = 41.1573 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 361000 TIME(PS) = 742.000 TEMP(K) = 292.59 PRESS = 0.0 - Etot = -15594.8192 EKtot = 3459.4873 EPtot = -19054.3065 - BOND = 26.8561 ANGLE = 16.4420 DIHED = 20.0049 - 1-4 NB = 13.2664 1-4 EEL = -634.9694 VDWAALS = 2959.1632 - EELEC = -21455.0697 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59778.2400 - Density = 0.9942 - DV/DL = 41.1573 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 311.94 - SC_Etot= 6.5089 SC_EKtot= 6.5089 SC_EPtot = 0.0000 - SC_BOND= 2.6835 SC_ANGLE= 2.9279 SC_DIHED = 3.3515 - SC_14NB= 0.3776 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 362000 TIME(PS) = 744.000 TEMP(K) = 297.60 PRESS = 0.0 - Etot = -15637.0967 EKtot = 3512.5281 EPtot = -19149.6248 - BOND = 37.1734 ANGLE = 21.1858 DIHED = 10.4626 - 1-4 NB = 14.9294 1-4 EEL = -645.8284 VDWAALS = 2748.2964 - EELEC = -21335.8439 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59957.5935 - Density = 0.9900 - DV/DL = 35.7316 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 362000 TIME(PS) = 744.000 TEMP(K) = 297.84 PRESS = 0.0 - Etot = -15627.9807 EKtot = 3521.6440 EPtot = -19149.6248 - BOND = 37.1734 ANGLE = 21.1858 DIHED = 10.4626 - 1-4 NB = 14.9294 1-4 EEL = -645.8284 VDWAALS = 2748.2964 - EELEC = -21335.8439 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59957.5935 - Density = 0.9912 - DV/DL = 35.7316 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 441.41 - SC_Etot= 9.2102 SC_EKtot= 9.2102 SC_EPtot = 0.0000 - SC_BOND= 3.3547 SC_ANGLE= 3.1846 SC_DIHED = 2.8874 - SC_14NB= 0.4860 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 363000 TIME(PS) = 746.000 TEMP(K) = 292.55 PRESS = 0.0 - Etot = -15667.5764 EKtot = 3452.9604 EPtot = -19120.5369 - BOND = 34.1763 ANGLE = 24.1138 DIHED = 15.3801 - 1-4 NB = 16.4067 1-4 EEL = -641.8716 VDWAALS = 2837.9696 - EELEC = -21406.7117 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.3896 - Density = 0.9898 - DV/DL = 59.6328 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 363000 TIME(PS) = 746.000 TEMP(K) = 292.30 PRESS = 0.0 - Etot = -15664.4658 EKtot = 3456.0710 EPtot = -19120.5369 - BOND = 34.1763 ANGLE = 24.1138 DIHED = 15.3801 - 1-4 NB = 16.4067 1-4 EEL = -641.8716 VDWAALS = 2837.9696 - EELEC = -21406.7117 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.3896 - Density = 0.9910 - DV/DL = 59.6328 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 263.32 - SC_Etot= 5.4943 SC_EKtot= 5.4943 SC_EPtot = 0.0000 - SC_BOND= 2.6465 SC_ANGLE= 1.8664 SC_DIHED = 5.1965 - SC_14NB= 0.1540 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 364000 TIME(PS) = 748.000 TEMP(K) = 299.97 PRESS = 0.0 - Etot = -15525.2721 EKtot = 3540.5742 EPtot = -19065.8463 - BOND = 37.2663 ANGLE = 16.3676 DIHED = 18.8038 - 1-4 NB = 13.0845 1-4 EEL = -633.8996 VDWAALS = 2832.4823 - EELEC = -21349.9511 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59468.5306 - Density = 0.9982 - DV/DL = 32.9208 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 364000 TIME(PS) = 748.000 TEMP(K) = 299.77 PRESS = 0.0 - Etot = -15521.3866 EKtot = 3544.4597 EPtot = -19065.8463 - BOND = 37.2663 ANGLE = 16.3676 DIHED = 18.8038 - 1-4 NB = 13.0845 1-4 EEL = -633.8996 VDWAALS = 2832.4823 - EELEC = -21349.9511 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59468.5306 - Density = 0.9994 - DV/DL = 32.9208 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 314.09 - SC_Etot= 6.5537 SC_EKtot= 6.5537 SC_EPtot = 0.0000 - SC_BOND= 1.2308 SC_ANGLE= 3.8993 SC_DIHED = 3.3139 - SC_14NB= 0.4174 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 365000 TIME(PS) = 750.000 TEMP(K) = 299.05 PRESS = 0.0 - Etot = -15487.8481 EKtot = 3529.6440 EPtot = -19017.4922 - BOND = 30.7279 ANGLE = 24.3350 DIHED = 17.1261 - 1-4 NB = 15.4562 1-4 EEL = -641.5536 VDWAALS = 2804.8515 - EELEC = -21268.4353 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59459.7119 - Density = 0.9983 - DV/DL = 40.8931 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 365000 TIME(PS) = 750.000 TEMP(K) = 298.99 PRESS = 0.0 - Etot = -15482.2834 EKtot = 3535.2087 EPtot = -19017.4922 - BOND = 30.7279 ANGLE = 24.3350 DIHED = 17.1261 - 1-4 NB = 15.4562 1-4 EEL = -641.5536 VDWAALS = 2804.8515 - EELEC = -21268.4353 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59459.7119 - Density = 0.9995 - DV/DL = 40.8931 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 281.07 - SC_Etot= 5.8648 SC_EKtot= 5.8648 SC_EPtot = 0.0000 - SC_BOND= 2.0970 SC_ANGLE= 2.1403 SC_DIHED = 4.3376 - SC_14NB= 0.0226 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 366000 TIME(PS) = 752.000 TEMP(K) = 306.31 PRESS = 0.0 - Etot = -15378.1486 EKtot = 3615.2959 EPtot = -18993.4445 - BOND = 33.1126 ANGLE = 14.9794 DIHED = 14.5630 - 1-4 NB = 15.0963 1-4 EEL = -642.6275 VDWAALS = 2721.8913 - EELEC = -21150.4596 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60550.1438 - Density = 0.9803 - DV/DL = 39.8746 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 366000 TIME(PS) = 752.000 TEMP(K) = 305.96 PRESS = 0.0 - Etot = -15375.8420 EKtot = 3617.6025 EPtot = -18993.4445 - BOND = 33.1126 ANGLE = 14.9794 DIHED = 14.5630 - 1-4 NB = 15.0963 1-4 EEL = -642.6275 VDWAALS = 2721.8913 - EELEC = -21150.4596 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60550.1438 - Density = 0.9815 - DV/DL = 39.8746 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 154.04 - SC_Etot= 3.2141 SC_EKtot= 3.2141 SC_EPtot = 0.0000 - SC_BOND= 1.7752 SC_ANGLE= 4.9634 SC_DIHED = 4.4851 - SC_14NB= 0.6430 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 367000 TIME(PS) = 754.000 TEMP(K) = 300.34 PRESS = 0.0 - Etot = -15545.0308 EKtot = 3544.8796 EPtot = -19089.9104 - BOND = 31.1147 ANGLE = 21.6676 DIHED = 13.5586 - 1-4 NB = 13.2361 1-4 EEL = -635.5470 VDWAALS = 2853.9120 - EELEC = -21387.8523 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60664.4401 - Density = 0.9785 - DV/DL = 46.6983 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 367000 TIME(PS) = 754.000 TEMP(K) = 300.23 PRESS = 0.0 - Etot = -15540.0369 EKtot = 3549.8735 EPtot = -19089.9104 - BOND = 31.1147 ANGLE = 21.6676 DIHED = 13.5586 - 1-4 NB = 13.2361 1-4 EEL = -635.5470 VDWAALS = 2853.9120 - EELEC = -21387.8523 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60664.4401 - Density = 0.9797 - DV/DL = 46.6983 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 363.90 - SC_Etot= 7.5930 SC_EKtot= 7.5930 SC_EPtot = 0.0000 - SC_BOND= 4.5464 SC_ANGLE= 1.2119 SC_DIHED = 5.1634 - SC_14NB= 0.5347 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 368000 TIME(PS) = 756.000 TEMP(K) = 294.22 PRESS = 0.0 - Etot = -15463.9151 EKtot = 3472.6221 EPtot = -18936.5372 - BOND = 27.8391 ANGLE = 28.0649 DIHED = 13.7087 - 1-4 NB = 15.2026 1-4 EEL = -637.0421 VDWAALS = 2771.3005 - EELEC = -21155.6108 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60746.0959 - Density = 0.9772 - DV/DL = 47.2359 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 368000 TIME(PS) = 756.000 TEMP(K) = 294.01 PRESS = 0.0 - Etot = -15460.1739 EKtot = 3476.3633 EPtot = -18936.5372 - BOND = 27.8391 ANGLE = 28.0649 DIHED = 13.7087 - 1-4 NB = 15.2026 1-4 EEL = -637.0421 VDWAALS = 2771.3005 - EELEC = -21155.6108 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60746.0959 - Density = 0.9784 - DV/DL = 47.2359 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 269.20 - SC_Etot= 5.6171 SC_EKtot= 5.6171 SC_EPtot = 0.0000 - SC_BOND= 3.2736 SC_ANGLE= 1.5426 SC_DIHED = 5.2582 - SC_14NB= 0.3288 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 369000 TIME(PS) = 758.000 TEMP(K) = 301.05 PRESS = 0.0 - Etot = -15478.2704 EKtot = 3553.2456 EPtot = -19031.5160 - BOND = 28.3100 ANGLE = 23.5192 DIHED = 14.4427 - 1-4 NB = 15.3514 1-4 EEL = -639.0874 VDWAALS = 2782.2834 - EELEC = -21256.3354 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59810.0212 - Density = 0.9925 - DV/DL = 39.7192 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 369000 TIME(PS) = 758.000 TEMP(K) = 300.78 PRESS = 0.0 - Etot = -15475.1815 EKtot = 3556.3345 EPtot = -19031.5160 - BOND = 28.3100 ANGLE = 23.5192 DIHED = 14.4427 - 1-4 NB = 15.3514 1-4 EEL = -639.0874 VDWAALS = 2782.2834 - EELEC = -21256.3354 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59810.0212 - Density = 0.9937 - DV/DL = 39.7192 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 263.21 - SC_Etot= 5.4920 SC_EKtot= 5.4920 SC_EPtot = 0.0000 - SC_BOND= 3.6739 SC_ANGLE= 3.0166 SC_DIHED = 3.4614 - SC_14NB= 0.1248 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 370000 TIME(PS) = 760.000 TEMP(K) = 311.40 PRESS = 0.0 - Etot = -15486.1557 EKtot = 3675.4700 EPtot = -19161.6257 - BOND = 26.7081 ANGLE = 16.5301 DIHED = 21.1873 - 1-4 NB = 15.1363 1-4 EEL = -636.5437 VDWAALS = 2758.7340 - EELEC = -21363.3778 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59456.7519 - Density = 0.9984 - DV/DL = 42.3510 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 370000 TIME(PS) = 760.000 TEMP(K) = 311.09 PRESS = 0.0 - Etot = -15483.3239 EKtot = 3678.3018 EPtot = -19161.6257 - BOND = 26.7081 ANGLE = 16.5301 DIHED = 21.1873 - 1-4 NB = 15.1363 1-4 EEL = -636.5437 VDWAALS = 2758.7340 - EELEC = -21363.3778 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59456.7519 - Density = 0.9996 - DV/DL = 42.3510 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 182.75 - SC_Etot= 3.8132 SC_EKtot= 3.8132 SC_EPtot = 0.0000 - SC_BOND= 2.0647 SC_ANGLE= 1.3348 SC_DIHED = 3.3082 - SC_14NB= 0.5554 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 371000 TIME(PS) = 762.000 TEMP(K) = 295.41 PRESS = 0.0 - Etot = -15498.1178 EKtot = 3486.7361 EPtot = -18984.8539 - BOND = 34.6882 ANGLE = 20.5809 DIHED = 16.9762 - 1-4 NB = 13.7732 1-4 EEL = -633.3713 VDWAALS = 2762.0472 - EELEC = -21199.5483 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59459.2874 - Density = 0.9983 - DV/DL = 14.0144 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 371000 TIME(PS) = 762.000 TEMP(K) = 295.33 PRESS = 0.0 - Etot = -15492.8959 EKtot = 3491.9580 EPtot = -18984.8539 - BOND = 34.6882 ANGLE = 20.5809 DIHED = 16.9762 - 1-4 NB = 13.7732 1-4 EEL = -633.3713 VDWAALS = 2762.0472 - EELEC = -21199.5483 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59459.2874 - Density = 0.9996 - DV/DL = 14.0144 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 262.01 - SC_Etot= 5.4670 SC_EKtot= 5.4670 SC_EPtot = 0.0000 - SC_BOND= 3.5600 SC_ANGLE= 1.2857 SC_DIHED = 3.7741 - SC_14NB= 0.2178 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 372000 TIME(PS) = 764.000 TEMP(K) = 298.37 PRESS = 0.0 - Etot = -15535.5756 EKtot = 3521.6189 EPtot = -19057.1945 - BOND = 27.7358 ANGLE = 27.2824 DIHED = 15.7666 - 1-4 NB = 15.1673 1-4 EEL = -637.9963 VDWAALS = 2876.5656 - EELEC = -21381.7159 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59248.4210 - Density = 1.0019 - DV/DL = -1.0464 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 372000 TIME(PS) = 764.000 TEMP(K) = 298.43 PRESS = 0.0 - Etot = -15528.6550 EKtot = 3528.5396 EPtot = -19057.1945 - BOND = 27.7358 ANGLE = 27.2824 DIHED = 15.7666 - 1-4 NB = 15.1673 1-4 EEL = -637.9963 VDWAALS = 2876.5656 - EELEC = -21381.7159 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59248.4210 - Density = 1.0031 - DV/DL = -1.0464 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 356.95 - SC_Etot= 7.4480 SC_EKtot= 7.4480 SC_EPtot = 0.0000 - SC_BOND= 1.6574 SC_ANGLE= 2.9317 SC_DIHED = 6.7917 - SC_14NB= 0.7288 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 373000 TIME(PS) = 766.000 TEMP(K) = 303.11 PRESS = 0.0 - Etot = -15490.0420 EKtot = 3577.5659 EPtot = -19067.6080 - BOND = 33.0901 ANGLE = 18.7202 DIHED = 14.4070 - 1-4 NB = 16.2291 1-4 EEL = -635.0242 VDWAALS = 2746.5540 - EELEC = -21261.5841 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59394.3073 - Density = 0.9994 - DV/DL = 32.5088 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 373000 TIME(PS) = 766.000 TEMP(K) = 303.27 PRESS = 0.0 - Etot = -15481.8609 EKtot = 3585.7471 EPtot = -19067.6080 - BOND = 33.0901 ANGLE = 18.7202 DIHED = 14.4070 - 1-4 NB = 16.2291 1-4 EEL = -635.0242 VDWAALS = 2746.5540 - EELEC = -21261.5841 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59394.3073 - Density = 1.0006 - DV/DL = 32.5088 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 416.12 - SC_Etot= 8.6826 SC_EKtot= 8.6826 SC_EPtot = 0.0000 - SC_BOND= 2.6745 SC_ANGLE= 1.6380 SC_DIHED = 6.5365 - SC_14NB= 0.4423 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 374000 TIME(PS) = 768.000 TEMP(K) = 297.39 PRESS = 0.0 - Etot = -15360.7823 EKtot = 3510.0769 EPtot = -18870.8592 - BOND = 28.2965 ANGLE = 22.0113 DIHED = 16.2176 - 1-4 NB = 14.8353 1-4 EEL = -638.2387 VDWAALS = 2748.1093 - EELEC = -21062.0906 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60452.1267 - Density = 0.9819 - DV/DL = 47.6825 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 374000 TIME(PS) = 768.000 TEMP(K) = 297.17 PRESS = 0.0 - Etot = -15357.1993 EKtot = 3513.6599 EPtot = -18870.8592 - BOND = 28.2965 ANGLE = 22.0113 DIHED = 16.2176 - 1-4 NB = 14.8353 1-4 EEL = -638.2387 VDWAALS = 2748.1093 - EELEC = -21062.0906 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60452.1267 - Density = 0.9831 - DV/DL = 47.6825 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 192.96 - SC_Etot= 4.0262 SC_EKtot= 4.0262 SC_EPtot = 0.0000 - SC_BOND= 6.4865 SC_ANGLE= 2.1823 SC_DIHED = 3.1703 - SC_14NB= 0.1366 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 375000 TIME(PS) = 770.000 TEMP(K) = 307.63 PRESS = 0.0 - Etot = -15386.9978 EKtot = 3630.9773 EPtot = -19017.9751 - BOND = 37.1836 ANGLE = 19.0939 DIHED = 28.2964 - 1-4 NB = 12.2885 1-4 EEL = -633.4344 VDWAALS = 2819.5108 - EELEC = -21300.9138 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60547.0056 - Density = 0.9804 - DV/DL = 30.9100 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 375000 TIME(PS) = 770.000 TEMP(K) = 307.53 PRESS = 0.0 - Etot = -15381.7510 EKtot = 3636.2241 EPtot = -19017.9751 - BOND = 37.1836 ANGLE = 19.0939 DIHED = 28.2964 - 1-4 NB = 12.2885 1-4 EEL = -633.4344 VDWAALS = 2819.5108 - EELEC = -21300.9138 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60547.0056 - Density = 0.9816 - DV/DL = 30.9100 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 261.11 - SC_Etot= 5.4481 SC_EKtot= 5.4481 SC_EPtot = 0.0000 - SC_BOND= 5.5036 SC_ANGLE= 3.1032 SC_DIHED = 3.9142 - SC_14NB= 0.6434 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 376000 TIME(PS) = 772.000 TEMP(K) = 296.98 PRESS = 0.0 - Etot = -15518.2999 EKtot = 3505.2671 EPtot = -19023.5670 - BOND = 30.3393 ANGLE = 23.0166 DIHED = 20.3899 - 1-4 NB = 17.0443 1-4 EEL = -649.0781 VDWAALS = 2920.7864 - EELEC = -21386.0655 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59829.9494 - Density = 0.9921 - DV/DL = 32.9280 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 376000 TIME(PS) = 772.000 TEMP(K) = 297.09 PRESS = 0.0 - Etot = -15510.8673 EKtot = 3512.6997 EPtot = -19023.5670 - BOND = 30.3393 ANGLE = 23.0166 DIHED = 20.3899 - 1-4 NB = 17.0443 1-4 EEL = -649.0781 VDWAALS = 2920.7864 - EELEC = -21386.0655 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59829.9494 - Density = 0.9934 - DV/DL = 32.9280 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 366.39 - SC_Etot= 7.6449 SC_EKtot= 7.6449 SC_EPtot = 0.0000 - SC_BOND= 0.9389 SC_ANGLE= 2.3006 SC_DIHED = 2.6531 - SC_14NB= 0.4340 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 377000 TIME(PS) = 774.000 TEMP(K) = 302.32 PRESS = 0.0 - Etot = -15502.5330 EKtot = 3568.2410 EPtot = -19070.7740 - BOND = 33.1751 ANGLE = 21.6232 DIHED = 20.0074 - 1-4 NB = 15.3488 1-4 EEL = -641.0372 VDWAALS = 2842.0750 - EELEC = -21361.9663 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59940.0795 - Density = 0.9903 - DV/DL = 32.5779 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 377000 TIME(PS) = 774.000 TEMP(K) = 302.22 PRESS = 0.0 - Etot = -15497.3702 EKtot = 3573.4038 EPtot = -19070.7740 - BOND = 33.1751 ANGLE = 21.6232 DIHED = 20.0074 - 1-4 NB = 15.3488 1-4 EEL = -641.0372 VDWAALS = 2842.0750 - EELEC = -21361.9663 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59940.0795 - Density = 0.9915 - DV/DL = 32.5779 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 292.38 - SC_Etot= 6.1007 SC_EKtot= 6.1007 SC_EPtot = 0.0000 - SC_BOND= 4.8971 SC_ANGLE= 3.7555 SC_DIHED = 3.9082 - SC_14NB= 0.3188 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 378000 TIME(PS) = 776.000 TEMP(K) = 298.96 PRESS = 0.0 - Etot = -15384.0487 EKtot = 3528.6030 EPtot = -18912.6517 - BOND = 28.7467 ANGLE = 24.9463 DIHED = 13.7164 - 1-4 NB = 12.7830 1-4 EEL = -638.3113 VDWAALS = 2837.8857 - EELEC = -21192.4185 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60075.4239 - Density = 0.9881 - DV/DL = 34.7433 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 378000 TIME(PS) = 776.000 TEMP(K) = 299.01 PRESS = 0.0 - Etot = -15377.1693 EKtot = 3535.4824 EPtot = -18912.6517 - BOND = 28.7467 ANGLE = 24.9463 DIHED = 13.7164 - 1-4 NB = 12.7830 1-4 EEL = -638.3113 VDWAALS = 2837.8857 - EELEC = -21192.4185 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60075.4239 - Density = 0.9893 - DV/DL = 34.7433 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 398.28 - SC_Etot= 8.3103 SC_EKtot= 8.3103 SC_EPtot = 0.0000 - SC_BOND= 1.1128 SC_ANGLE= 4.2542 SC_DIHED = 3.1840 - SC_14NB= 0.5058 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 379000 TIME(PS) = 778.000 TEMP(K) = 295.65 PRESS = 0.0 - Etot = -15574.1965 EKtot = 3489.5596 EPtot = -19063.7561 - BOND = 26.6440 ANGLE = 15.9266 DIHED = 16.3003 - 1-4 NB = 14.9998 1-4 EEL = -641.6787 VDWAALS = 2889.4071 - EELEC = -21385.3551 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59872.5625 - Density = 0.9914 - DV/DL = 21.1175 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 379000 TIME(PS) = 778.000 TEMP(K) = 295.66 PRESS = 0.0 - Etot = -15567.9021 EKtot = 3495.8540 EPtot = -19063.7561 - BOND = 26.6440 ANGLE = 15.9266 DIHED = 16.3003 - 1-4 NB = 14.9998 1-4 EEL = -641.6787 VDWAALS = 2889.4071 - EELEC = -21385.3551 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59872.5625 - Density = 0.9927 - DV/DL = 21.1175 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 303.13 - SC_Etot= 6.3250 SC_EKtot= 6.3250 SC_EPtot = 0.0000 - SC_BOND= 2.1102 SC_ANGLE= 5.0053 SC_DIHED = 4.2925 - SC_14NB= 0.1748 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 380000 TIME(PS) = 780.000 TEMP(K) = 298.92 PRESS = 0.0 - Etot = -15575.9914 EKtot = 3528.1045 EPtot = -19104.0959 - BOND = 27.9370 ANGLE = 21.7549 DIHED = 16.7438 - 1-4 NB = 14.0314 1-4 EEL = -646.7920 VDWAALS = 2699.9222 - EELEC = -21237.6932 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60044.6754 - Density = 0.9886 - DV/DL = 34.1627 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 380000 TIME(PS) = 780.000 TEMP(K) = 299.01 PRESS = 0.0 - Etot = -15568.6130 EKtot = 3535.4829 EPtot = -19104.0959 - BOND = 27.9370 ANGLE = 21.7549 DIHED = 16.7438 - 1-4 NB = 14.0314 1-4 EEL = -646.7920 VDWAALS = 2699.9222 - EELEC = -21237.6932 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60044.6754 - Density = 0.9898 - DV/DL = 34.1627 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 380.14 - SC_Etot= 7.9317 SC_EKtot= 7.9317 SC_EPtot = 0.0000 - SC_BOND= 2.3563 SC_ANGLE= 3.5814 SC_DIHED = 3.9853 - SC_14NB= 0.1337 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 381000 TIME(PS) = 782.000 TEMP(K) = 300.80 PRESS = 0.0 - Etot = -15402.1938 EKtot = 3550.3708 EPtot = -18952.5646 - BOND = 29.7156 ANGLE = 24.2111 DIHED = 20.4490 - 1-4 NB = 15.1299 1-4 EEL = -637.1980 VDWAALS = 2716.0940 - EELEC = -21120.9661 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60215.8879 - Density = 0.9858 - DV/DL = 34.4767 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 381000 TIME(PS) = 782.000 TEMP(K) = 300.52 PRESS = 0.0 - Etot = -15399.2463 EKtot = 3553.3184 EPtot = -18952.5646 - BOND = 29.7156 ANGLE = 24.2111 DIHED = 20.4490 - 1-4 NB = 15.1299 1-4 EEL = -637.1980 VDWAALS = 2716.0940 - EELEC = -21120.9661 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60215.8879 - Density = 0.9870 - DV/DL = 34.4767 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 184.67 - SC_Etot= 3.8532 SC_EKtot= 3.8532 SC_EPtot = 0.0000 - SC_BOND= 2.4555 SC_ANGLE= 4.1448 SC_DIHED = 4.2812 - SC_14NB= 0.5149 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 382000 TIME(PS) = 784.000 TEMP(K) = 299.01 PRESS = 0.0 - Etot = -15527.2470 EKtot = 3529.2361 EPtot = -19056.4831 - BOND = 23.5830 ANGLE = 26.0255 DIHED = 11.6372 - 1-4 NB = 17.6803 1-4 EEL = -641.0862 VDWAALS = 2849.4612 - EELEC = -21343.7840 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60071.1040 - Density = 0.9882 - DV/DL = 15.2716 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 382000 TIME(PS) = 784.000 TEMP(K) = 298.97 PRESS = 0.0 - Etot = -15521.5453 EKtot = 3534.9377 EPtot = -19056.4831 - BOND = 23.5830 ANGLE = 26.0255 DIHED = 11.6372 - 1-4 NB = 17.6803 1-4 EEL = -641.0862 VDWAALS = 2849.4612 - EELEC = -21343.7840 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60071.1040 - Density = 0.9894 - DV/DL = 15.2716 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 312.88 - SC_Etot= 6.5284 SC_EKtot= 6.5284 SC_EPtot = 0.0000 - SC_BOND= 2.5283 SC_ANGLE= 3.4324 SC_DIHED = 3.1154 - SC_14NB= 1.2492 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 383000 TIME(PS) = 786.000 TEMP(K) = 299.18 PRESS = 0.0 - Etot = -15400.1195 EKtot = 3531.1646 EPtot = -18931.2840 - BOND = 28.1394 ANGLE = 22.1616 DIHED = 18.5199 - 1-4 NB = 15.7742 1-4 EEL = -643.9812 VDWAALS = 2780.4147 - EELEC = -21152.3127 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60445.0742 - Density = 0.9820 - DV/DL = 44.2487 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 383000 TIME(PS) = 786.000 TEMP(K) = 299.00 PRESS = 0.0 - Etot = -15395.9254 EKtot = 3535.3586 EPtot = -18931.2840 - BOND = 28.1394 ANGLE = 22.1616 DIHED = 18.5199 - 1-4 NB = 15.7742 1-4 EEL = -643.9812 VDWAALS = 2780.4147 - EELEC = -21152.3127 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60445.0742 - Density = 0.9833 - DV/DL = 44.2487 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 239.18 - SC_Etot= 4.9906 SC_EKtot= 4.9906 SC_EPtot = 0.0000 - SC_BOND= 1.0288 SC_ANGLE= 6.0414 SC_DIHED = 3.2878 - SC_14NB= 0.2890 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 384000 TIME(PS) = 788.000 TEMP(K) = 303.77 PRESS = 0.0 - Etot = -15501.5885 EKtot = 3585.3242 EPtot = -19086.9127 - BOND = 33.8627 ANGLE = 15.0736 DIHED = 17.2540 - 1-4 NB = 18.8500 1-4 EEL = -651.4231 VDWAALS = 2855.2139 - EELEC = -21375.7439 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59885.8333 - Density = 0.9912 - DV/DL = 26.7975 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 384000 TIME(PS) = 788.000 TEMP(K) = 303.46 PRESS = 0.0 - Etot = -15498.9156 EKtot = 3587.9971 EPtot = -19086.9127 - BOND = 33.8627 ANGLE = 15.0736 DIHED = 17.2540 - 1-4 NB = 18.8500 1-4 EEL = -651.4231 VDWAALS = 2855.2139 - EELEC = -21375.7439 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59885.8333 - Density = 0.9924 - DV/DL = 26.7975 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 139.54 - SC_Etot= 2.9116 SC_EKtot= 2.9116 SC_EPtot = 0.0000 - SC_BOND= 3.2597 SC_ANGLE= 4.2131 SC_DIHED = 3.9558 - SC_14NB= 0.2815 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 385000 TIME(PS) = 790.000 TEMP(K) = 300.72 PRESS = 0.0 - Etot = -15463.1942 EKtot = 3549.4238 EPtot = -19012.6181 - BOND = 37.3481 ANGLE = 20.8052 DIHED = 15.9641 - 1-4 NB = 13.4397 1-4 EEL = -638.1349 VDWAALS = 2731.7980 - EELEC = -21193.8383 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59698.9205 - Density = 0.9943 - DV/DL = 15.2576 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 385000 TIME(PS) = 790.000 TEMP(K) = 300.34 PRESS = 0.0 - Etot = -15461.4157 EKtot = 3551.2024 EPtot = -19012.6181 - BOND = 37.3481 ANGLE = 20.8052 DIHED = 15.9641 - 1-4 NB = 13.4397 1-4 EEL = -638.1349 VDWAALS = 2731.7980 - EELEC = -21193.8383 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59698.9205 - Density = 0.9955 - DV/DL = 15.2576 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 99.13 - SC_Etot= 2.0684 SC_EKtot= 2.0684 SC_EPtot = 0.0000 - SC_BOND= 2.0473 SC_ANGLE= 3.2143 SC_DIHED = 4.1288 - SC_14NB= 0.4713 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 386000 TIME(PS) = 792.000 TEMP(K) = 297.96 PRESS = 0.0 - Etot = -15438.7558 EKtot = 3516.7849 EPtot = -18955.5407 - BOND = 25.4192 ANGLE = 20.6592 DIHED = 18.4182 - 1-4 NB = 15.0908 1-4 EEL = -639.0440 VDWAALS = 2741.4736 - EELEC = -21137.5577 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59635.4419 - Density = 0.9954 - DV/DL = 37.7680 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 386000 TIME(PS) = 792.000 TEMP(K) = 297.60 PRESS = 0.0 - Etot = -15436.7273 EKtot = 3518.8135 EPtot = -18955.5407 - BOND = 25.4192 ANGLE = 20.6592 DIHED = 18.4182 - 1-4 NB = 15.0908 1-4 EEL = -639.0440 VDWAALS = 2741.4736 - EELEC = -21137.5577 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59635.4419 - Density = 0.9966 - DV/DL = 37.7680 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 187.57 - SC_Etot= 3.9138 SC_EKtot= 3.9138 SC_EPtot = 0.0000 - SC_BOND= 0.8674 SC_ANGLE= 2.6610 SC_DIHED = 3.3966 - SC_14NB= 0.5322 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 387000 TIME(PS) = 794.000 TEMP(K) = 292.22 PRESS = 0.0 - Etot = -15509.1637 EKtot = 3449.0776 EPtot = -18958.2414 - BOND = 33.0754 ANGLE = 15.0517 DIHED = 17.6706 - 1-4 NB = 12.0688 1-4 EEL = -630.7455 VDWAALS = 2790.2540 - EELEC = -21195.6162 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59904.1413 - Density = 0.9909 - DV/DL = 21.8716 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 387000 TIME(PS) = 794.000 TEMP(K) = 292.34 PRESS = 0.0 - Etot = -15501.6549 EKtot = 3456.5864 EPtot = -18958.2414 - BOND = 33.0754 ANGLE = 15.0517 DIHED = 17.6706 - 1-4 NB = 12.0688 1-4 EEL = -630.7455 VDWAALS = 2790.2540 - EELEC = -21195.6162 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59904.1413 - Density = 0.9921 - DV/DL = 21.8716 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 386.11 - SC_Etot= 8.0564 SC_EKtot= 8.0564 SC_EPtot = 0.0000 - SC_BOND= 2.3199 SC_ANGLE= 3.4388 SC_DIHED = 2.9886 - SC_14NB= 0.3471 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 388000 TIME(PS) = 796.000 TEMP(K) = 295.86 PRESS = 0.0 - Etot = -15489.3341 EKtot = 3491.9768 EPtot = -18981.3109 - BOND = 23.0089 ANGLE = 18.8930 DIHED = 22.8786 - 1-4 NB = 15.6305 1-4 EEL = -641.0664 VDWAALS = 2749.9422 - EELEC = -21170.5977 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60648.1693 - Density = 0.9788 - DV/DL = 51.2393 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 388000 TIME(PS) = 796.000 TEMP(K) = 295.72 PRESS = 0.0 - Etot = -15484.8317 EKtot = 3496.4792 EPtot = -18981.3109 - BOND = 23.0089 ANGLE = 18.8930 DIHED = 22.8786 - 1-4 NB = 15.6305 1-4 EEL = -641.0664 VDWAALS = 2749.9422 - EELEC = -21170.5977 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60648.1693 - Density = 0.9800 - DV/DL = 51.2393 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 256.73 - SC_Etot= 5.3568 SC_EKtot= 5.3568 SC_EPtot = 0.0000 - SC_BOND= 2.8396 SC_ANGLE= 5.7930 SC_DIHED = 2.9528 - SC_14NB= 0.5139 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 389000 TIME(PS) = 798.000 TEMP(K) = 300.02 PRESS = 0.0 - Etot = -15406.7776 EKtot = 3541.1606 EPtot = -18947.9383 - BOND = 33.8247 ANGLE = 19.3992 DIHED = 14.5760 - 1-4 NB = 16.1045 1-4 EEL = -642.4053 VDWAALS = 2805.3491 - EELEC = -21194.7864 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60004.5914 - Density = 0.9893 - DV/DL = 16.3735 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 389000 TIME(PS) = 798.000 TEMP(K) = 299.79 PRESS = 0.0 - Etot = -15403.3386 EKtot = 3544.5996 EPtot = -18947.9383 - BOND = 33.8247 ANGLE = 19.3992 DIHED = 14.5760 - 1-4 NB = 16.1045 1-4 EEL = -642.4053 VDWAALS = 2805.3491 - EELEC = -21194.7864 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60004.5914 - Density = 0.9905 - DV/DL = 16.3735 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 166.27 - SC_Etot= 3.4693 SC_EKtot= 3.4693 SC_EPtot = 0.0000 - SC_BOND= 2.8029 SC_ANGLE= 3.4149 SC_DIHED = 2.8386 - SC_14NB= 0.5726 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 390000 TIME(PS) = 800.000 TEMP(K) = 296.14 PRESS = 0.0 - Etot = -15583.2043 EKtot = 3495.3311 EPtot = -19078.5354 - BOND = 27.8084 ANGLE = 15.4787 DIHED = 11.6384 - 1-4 NB = 15.8211 1-4 EEL = -642.1708 VDWAALS = 2767.3644 - EELEC = -21274.4757 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60215.7416 - Density = 0.9858 - DV/DL = 36.4443 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 390000 TIME(PS) = 800.000 TEMP(K) = 296.08 PRESS = 0.0 - Etot = -15577.7029 EKtot = 3500.8325 EPtot = -19078.5354 - BOND = 27.8084 ANGLE = 15.4787 DIHED = 11.6384 - 1-4 NB = 15.8211 1-4 EEL = -642.1708 VDWAALS = 2767.3644 - EELEC = -21274.4757 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60215.7416 - Density = 0.9870 - DV/DL = 36.4443 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 319.93 - SC_Etot= 6.6755 SC_EKtot= 6.6755 SC_EPtot = 0.0000 - SC_BOND= 4.0595 SC_ANGLE= 3.1204 SC_DIHED = 2.5788 - SC_14NB= 0.2619 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 391000 TIME(PS) = 802.000 TEMP(K) = 303.61 PRESS = 0.0 - Etot = -15304.7174 EKtot = 3583.4636 EPtot = -18888.1810 - BOND = 35.8983 ANGLE = 22.9212 DIHED = 19.1855 - 1-4 NB = 14.5596 1-4 EEL = -648.4759 VDWAALS = 2840.7576 - EELEC = -21173.0273 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59963.7957 - Density = 0.9899 - DV/DL = 26.0011 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 391000 TIME(PS) = 802.000 TEMP(K) = 303.60 PRESS = 0.0 - Etot = -15298.4506 EKtot = 3589.7305 EPtot = -18888.1810 - BOND = 35.8983 ANGLE = 22.9212 DIHED = 19.1855 - 1-4 NB = 14.5596 1-4 EEL = -648.4759 VDWAALS = 2840.7576 - EELEC = -21173.0273 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59963.7957 - Density = 0.9911 - DV/DL = 26.0011 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 319.53 - SC_Etot= 6.6671 SC_EKtot= 6.6671 SC_EPtot = 0.0000 - SC_BOND= 3.8689 SC_ANGLE= 2.5585 SC_DIHED = 3.9582 - SC_14NB= 0.1744 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 392000 TIME(PS) = 804.000 TEMP(K) = 295.49 PRESS = 0.0 - Etot = -15481.6370 EKtot = 3487.6423 EPtot = -18969.2793 - BOND = 26.8257 ANGLE = 18.3709 DIHED = 16.5497 - 1-4 NB = 14.7548 1-4 EEL = -636.8290 VDWAALS = 2719.6776 - EELEC = -21128.6290 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60063.1897 - Density = 0.9883 - DV/DL = 31.2690 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 392000 TIME(PS) = 804.000 TEMP(K) = 295.25 PRESS = 0.0 - Etot = -15478.2896 EKtot = 3490.9897 EPtot = -18969.2793 - BOND = 26.8257 ANGLE = 18.3709 DIHED = 16.5497 - 1-4 NB = 14.7548 1-4 EEL = -636.8290 VDWAALS = 2719.6776 - EELEC = -21128.6290 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60063.1897 - Density = 0.9895 - DV/DL = 31.2690 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 187.39 - SC_Etot= 3.9099 SC_EKtot= 3.9099 SC_EPtot = 0.0000 - SC_BOND= 1.6177 SC_ANGLE= 2.9443 SC_DIHED = 3.6049 - SC_14NB= 0.2838 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 393000 TIME(PS) = 806.000 TEMP(K) = 297.06 PRESS = 0.0 - Etot = -15446.4156 EKtot = 3506.1267 EPtot = -18952.5423 - BOND = 29.5947 ANGLE = 14.3624 DIHED = 17.9540 - 1-4 NB = 14.7330 1-4 EEL = -639.2975 VDWAALS = 2719.5458 - EELEC = -21109.4348 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60213.8462 - Density = 0.9858 - DV/DL = 31.1308 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 393000 TIME(PS) = 806.000 TEMP(K) = 297.15 PRESS = 0.0 - Etot = -15439.1141 EKtot = 3513.4282 EPtot = -18952.5423 - BOND = 29.5947 ANGLE = 14.3624 DIHED = 17.9540 - 1-4 NB = 14.7330 1-4 EEL = -639.2975 VDWAALS = 2719.5458 - EELEC = -21109.4348 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60213.8462 - Density = 0.9870 - DV/DL = 31.1308 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 366.60 - SC_Etot= 7.6493 SC_EKtot= 7.6493 SC_EPtot = 0.0000 - SC_BOND= 2.5927 SC_ANGLE= 4.9593 SC_DIHED = 3.9108 - SC_14NB= 0.3226 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 394000 TIME(PS) = 808.000 TEMP(K) = 301.46 PRESS = 0.0 - Etot = -15472.0836 EKtot = 3558.0984 EPtot = -19030.1820 - BOND = 24.3695 ANGLE = 21.9350 DIHED = 18.9034 - 1-4 NB = 16.0971 1-4 EEL = -638.1787 VDWAALS = 2751.1253 - EELEC = -21224.4336 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60131.6852 - Density = 0.9872 - DV/DL = 24.5320 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 394000 TIME(PS) = 808.000 TEMP(K) = 301.34 PRESS = 0.0 - Etot = -15467.1800 EKtot = 3563.0020 EPtot = -19030.1820 - BOND = 24.3695 ANGLE = 21.9350 DIHED = 18.9034 - 1-4 NB = 16.0971 1-4 EEL = -638.1787 VDWAALS = 2751.1253 - EELEC = -21224.4336 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60131.6852 - Density = 0.9884 - DV/DL = 24.5320 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 293.27 - SC_Etot= 6.1192 SC_EKtot= 6.1192 SC_EPtot = 0.0000 - SC_BOND= 2.1633 SC_ANGLE= 4.2821 SC_DIHED = 4.1382 - SC_14NB= 0.3017 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 395000 TIME(PS) = 810.000 TEMP(K) = 301.80 PRESS = 0.0 - Etot = -15486.7294 EKtot = 3562.1172 EPtot = -19048.8465 - BOND = 21.6486 ANGLE = 17.8387 DIHED = 11.8118 - 1-4 NB = 13.7958 1-4 EEL = -635.5000 VDWAALS = 2898.2005 - EELEC = -21376.6420 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59834.5188 - Density = 0.9921 - DV/DL = 37.1097 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 395000 TIME(PS) = 810.000 TEMP(K) = 301.95 PRESS = 0.0 - Etot = -15478.6102 EKtot = 3570.2363 EPtot = -19048.8465 - BOND = 21.6486 ANGLE = 17.8387 DIHED = 11.8118 - 1-4 NB = 13.7958 1-4 EEL = -635.5000 VDWAALS = 2898.2005 - EELEC = -21376.6420 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59834.5188 - Density = 0.9933 - DV/DL = 37.1097 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 412.77 - SC_Etot= 8.6126 SC_EKtot= 8.6126 SC_EPtot = 0.0000 - SC_BOND= 6.9805 SC_ANGLE= 1.7609 SC_DIHED = 3.5857 - SC_14NB= 0.2797 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 396000 TIME(PS) = 812.000 TEMP(K) = 295.68 PRESS = 0.0 - Etot = -15473.7467 EKtot = 3489.8628 EPtot = -18963.6095 - BOND = 32.9054 ANGLE = 19.7844 DIHED = 12.7838 - 1-4 NB = 14.1446 1-4 EEL = -643.7846 VDWAALS = 2888.6226 - EELEC = -21288.0658 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60137.6794 - Density = 0.9871 - DV/DL = 42.3419 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 396000 TIME(PS) = 812.000 TEMP(K) = 295.42 PRESS = 0.0 - Etot = -15470.6449 EKtot = 3492.9646 EPtot = -18963.6095 - BOND = 32.9054 ANGLE = 19.7844 DIHED = 12.7838 - 1-4 NB = 14.1446 1-4 EEL = -643.7846 VDWAALS = 2888.6226 - EELEC = -21288.0658 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60137.6794 - Density = 0.9883 - DV/DL = 42.3419 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 249.91 - SC_Etot= 5.2145 SC_EKtot= 5.2145 SC_EPtot = 0.0000 - SC_BOND= 2.0916 SC_ANGLE= 2.3940 SC_DIHED = 3.1248 - SC_14NB= 0.8202 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 397000 TIME(PS) = 814.000 TEMP(K) = 296.40 PRESS = 0.0 - Etot = -15604.9440 EKtot = 3498.3347 EPtot = -19103.2787 - BOND = 24.5283 ANGLE = 19.5095 DIHED = 16.7080 - 1-4 NB = 15.6636 1-4 EEL = -637.9314 VDWAALS = 2765.9483 - EELEC = -21307.7050 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60219.0213 - Density = 0.9857 - DV/DL = 42.6906 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 397000 TIME(PS) = 814.000 TEMP(K) = 296.28 PRESS = 0.0 - Etot = -15600.1813 EKtot = 3503.0974 EPtot = -19103.2787 - BOND = 24.5283 ANGLE = 19.5095 DIHED = 16.7080 - 1-4 NB = 15.6636 1-4 EEL = -637.9314 VDWAALS = 2765.9483 - EELEC = -21307.7050 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60219.0213 - Density = 0.9869 - DV/DL = 42.6906 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 269.18 - SC_Etot= 5.6165 SC_EKtot= 5.6165 SC_EPtot = 0.0000 - SC_BOND= 3.6904 SC_ANGLE= 1.4957 SC_DIHED = 3.5530 - SC_14NB= 0.1694 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 398000 TIME(PS) = 816.000 TEMP(K) = 300.65 PRESS = 0.0 - Etot = -15517.4326 EKtot = 3548.5330 EPtot = -19065.9656 - BOND = 31.0067 ANGLE = 17.1122 DIHED = 18.3132 - 1-4 NB = 14.8538 1-4 EEL = -638.4128 VDWAALS = 2706.7357 - EELEC = -21215.5744 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60276.3298 - Density = 0.9848 - DV/DL = 31.5424 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 398000 TIME(PS) = 816.000 TEMP(K) = 300.61 PRESS = 0.0 - Etot = -15511.6657 EKtot = 3554.2998 EPtot = -19065.9656 - BOND = 31.0067 ANGLE = 17.1122 DIHED = 18.3132 - 1-4 NB = 14.8538 1-4 EEL = -638.4128 VDWAALS = 2706.7357 - EELEC = -21215.5744 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60276.3298 - Density = 0.9860 - DV/DL = 31.5424 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 287.35 - SC_Etot= 5.9957 SC_EKtot= 5.9957 SC_EPtot = 0.0000 - SC_BOND= 2.8645 SC_ANGLE= 2.6208 SC_DIHED = 2.9411 - SC_14NB= 0.5045 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 399000 TIME(PS) = 818.000 TEMP(K) = 301.11 PRESS = 0.0 - Etot = -15556.6419 EKtot = 3554.0347 EPtot = -19110.6765 - BOND = 28.6029 ANGLE = 16.7315 DIHED = 15.0078 - 1-4 NB = 15.8651 1-4 EEL = -636.5014 VDWAALS = 2926.2013 - EELEC = -21476.5837 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60586.6096 - Density = 0.9797 - DV/DL = 32.0669 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 399000 TIME(PS) = 818.000 TEMP(K) = 300.87 PRESS = 0.0 - Etot = -15553.2981 EKtot = 3557.3784 EPtot = -19110.6765 - BOND = 28.6029 ANGLE = 16.7315 DIHED = 15.0078 - 1-4 NB = 15.8651 1-4 EEL = -636.5014 VDWAALS = 2926.2013 - EELEC = -21476.5837 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60586.6096 - Density = 0.9810 - DV/DL = 32.0669 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 222.94 - SC_Etot= 4.6518 SC_EKtot= 4.6518 SC_EPtot = 0.0000 - SC_BOND= 5.9718 SC_ANGLE= 2.8129 SC_DIHED = 3.7289 - SC_14NB= 0.0906 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 302.37 PRESS = 0.0 - Etot = -15470.9371 EKtot = 3568.9053 EPtot = -19039.8424 - BOND = 35.4084 ANGLE = 21.0117 DIHED = 20.1307 - 1-4 NB = 16.7550 1-4 EEL = -636.1255 VDWAALS = 2877.1905 - EELEC = -21374.2132 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59791.8655 - Density = 0.9928 - DV/DL = 28.0310 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 302.44 PRESS = 0.0 - Etot = -15463.8851 EKtot = 3575.9573 EPtot = -19039.8424 - BOND = 35.4084 ANGLE = 21.0117 DIHED = 20.1307 - 1-4 NB = 16.7550 1-4 EEL = -636.1255 VDWAALS = 2877.1905 - EELEC = -21374.2132 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59791.8655 - Density = 0.9940 - DV/DL = 28.0310 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 360.32 - SC_Etot= 7.5183 SC_EKtot= 7.5183 SC_EPtot = 0.0000 - SC_BOND= 7.7791 SC_ANGLE= 3.6009 SC_DIHED = 3.6178 - SC_14NB= 0.8154 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 298.61 PRESS = 0.0 - Etot = -15497.7869 EKtot = 3524.4684 EPtot = -19022.2552 - BOND = 29.2875 ANGLE = 19.8169 DIHED = 17.0661 - 1-4 NB = 15.1995 1-4 EEL = -639.9352 VDWAALS = 2787.8344 - EELEC = -21251.5245 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.8206 - Density = 0.9894 - DV/DL = 34.6701 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.87 PRESS = 0.0 - Etot = 77.1085 EKtot = 45.6726 EPtot = 64.0688 - BOND = 3.7918 ANGLE = 3.4201 DIHED = 3.4817 - 1-4 NB = 1.4393 1-4 EEL = 4.1443 VDWAALS = 68.7417 - EELEC = 106.5858 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 359.9433 - Density = 0.0059 - DV/DL = 11.1289 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 298.54 PRESS = 0.0 - Etot = -15492.3514 EKtot = 3529.9039 EPtot = -19022.2552 - BOND = 29.2875 ANGLE = 19.8169 DIHED = 17.0661 - 1-4 NB = 15.1995 1-4 EEL = -639.9352 VDWAALS = 2787.8344 - EELEC = -21251.5245 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.8206 - Density = 0.9906 - DV/DL = 34.6701 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 295.42 - SC_Etot= 15.9786 SC_EKtot= 6.1641 SC_EPtot = 9.8145 - SC_BOND= 2.8118 SC_ANGLE= 2.8718 SC_DIHED = 3.8613 - SC_14NB= 0.3683 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.86 PRESS = 0.0 - Etot = 76.9340 EKtot = 45.6047 EPtot = 64.0688 - BOND = 3.7918 ANGLE = 3.4201 DIHED = 3.4817 - 1-4 NB = 1.4393 1-4 EEL = 4.1443 VDWAALS = 68.7417 - EELEC = 106.5858 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 359.9433 - Density = 0.0059 - DV/DL = 11.1289 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 91.07 - SC_Etot= 3.0800 SC_EKtot= 1.9003 SC_EPtot = 2.4051 - SC_BOND= 1.6094 SC_ANGLE= 1.2702 SC_DIHED = 0.8766 - SC_14NB= 0.2448 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.86 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 34.3255 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3362 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 34.3255 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 401000 TIME(PS) = 822.000 TEMP(K) = 293.44 PRESS = 0.0 - Etot = -15576.6472 EKtot = 3463.4814 EPtot = -19040.1287 - BOND = 24.7951 ANGLE = 17.5137 DIHED = 14.8136 - 1-4 NB = 16.8726 1-4 EEL = -644.1850 VDWAALS = 2732.7024 - EELEC = -21202.6411 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59983.6557 - Density = 0.9896 - DV/DL = 22.9481 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 401000 TIME(PS) = 822.000 TEMP(K) = 293.40 PRESS = 0.0 - Etot = -15570.9900 EKtot = 3469.1387 EPtot = -19040.1287 - BOND = 24.7951 ANGLE = 17.5137 DIHED = 14.8136 - 1-4 NB = 16.8726 1-4 EEL = -644.1850 VDWAALS = 2732.7024 - EELEC = -21202.6411 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59983.6557 - Density = 0.9908 - DV/DL = 22.9481 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 289.05 - SC_Etot= 6.0312 SC_EKtot= 6.0312 SC_EPtot = 0.0000 - SC_BOND= 2.4915 SC_ANGLE= 6.1682 SC_DIHED = 3.4179 - SC_14NB= -0.1517 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 402000 TIME(PS) = 824.000 TEMP(K) = 298.96 PRESS = 0.0 - Etot = -15495.4064 EKtot = 3528.6340 EPtot = -19024.0404 - BOND = 29.1498 ANGLE = 24.1661 DIHED = 22.0917 - 1-4 NB = 16.3165 1-4 EEL = -640.7024 VDWAALS = 2826.1143 - EELEC = -21301.1764 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60439.6092 - Density = 0.9821 - DV/DL = 10.9006 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 402000 TIME(PS) = 824.000 TEMP(K) = 298.70 PRESS = 0.0 - Etot = -15492.2421 EKtot = 3531.7983 EPtot = -19024.0404 - BOND = 29.1498 ANGLE = 24.1661 DIHED = 22.0917 - 1-4 NB = 16.3165 1-4 EEL = -640.7024 VDWAALS = 2826.1143 - EELEC = -21301.1764 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60439.6092 - Density = 0.9833 - DV/DL = 10.9006 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 187.72 - SC_Etot= 3.9169 SC_EKtot= 3.9169 SC_EPtot = 0.0000 - SC_BOND= 2.8687 SC_ANGLE= 1.9776 SC_DIHED = 4.1165 - SC_14NB= 0.2346 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 403000 TIME(PS) = 826.000 TEMP(K) = 297.91 PRESS = 0.0 - Etot = -15531.4606 EKtot = 3516.1985 EPtot = -19047.6590 - BOND = 25.7716 ANGLE = 16.1616 DIHED = 16.2083 - 1-4 NB = 15.2587 1-4 EEL = -640.2719 VDWAALS = 2743.6643 - EELEC = -21224.4516 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60518.8310 - Density = 0.9808 - DV/DL = 40.5883 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 403000 TIME(PS) = 826.000 TEMP(K) = 297.99 PRESS = 0.0 - Etot = -15524.2687 EKtot = 3523.3904 EPtot = -19047.6590 - BOND = 25.7716 ANGLE = 16.1616 DIHED = 16.2083 - 1-4 NB = 15.2587 1-4 EEL = -640.2719 VDWAALS = 2743.6643 - EELEC = -21224.4516 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60518.8310 - Density = 0.9821 - DV/DL = 40.5883 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 363.21 - SC_Etot= 7.5785 SC_EKtot= 7.5785 SC_EPtot = 0.0000 - SC_BOND= 1.4102 SC_ANGLE= 2.1968 SC_DIHED = 2.7073 - SC_14NB= 0.2276 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 404000 TIME(PS) = 828.000 TEMP(K) = 301.17 PRESS = 0.0 - Etot = -15328.4233 EKtot = 3554.7346 EPtot = -18883.1579 - BOND = 35.0471 ANGLE = 17.1495 DIHED = 17.0541 - 1-4 NB = 15.3259 1-4 EEL = -645.3260 VDWAALS = 2817.1572 - EELEC = -21139.5657 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60189.4950 - Density = 0.9862 - DV/DL = 44.4980 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 404000 TIME(PS) = 828.000 TEMP(K) = 301.28 PRESS = 0.0 - Etot = -15320.9201 EKtot = 3562.2378 EPtot = -18883.1579 - BOND = 35.0471 ANGLE = 17.1495 DIHED = 17.0541 - 1-4 NB = 15.3259 1-4 EEL = -645.3260 VDWAALS = 2817.1572 - EELEC = -21139.5657 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60189.4950 - Density = 0.9874 - DV/DL = 44.4980 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 421.64 - SC_Etot= 8.7977 SC_EKtot= 8.7977 SC_EPtot = 0.0000 - SC_BOND= 4.6237 SC_ANGLE= 2.7317 SC_DIHED = 2.6566 - SC_14NB= 0.1687 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 405000 TIME(PS) = 830.000 TEMP(K) = 301.52 PRESS = 0.0 - Etot = -15393.1993 EKtot = 3558.8003 EPtot = -18951.9996 - BOND = 25.4697 ANGLE = 23.8765 DIHED = 15.1601 - 1-4 NB = 15.9325 1-4 EEL = -638.9422 VDWAALS = 2852.5397 - EELEC = -21246.0358 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59862.3237 - Density = 0.9916 - DV/DL = 37.1843 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 405000 TIME(PS) = 830.000 TEMP(K) = 301.67 PRESS = 0.0 - Etot = -15385.1138 EKtot = 3566.8857 EPtot = -18951.9996 - BOND = 25.4697 ANGLE = 23.8765 DIHED = 15.1601 - 1-4 NB = 15.9325 1-4 EEL = -638.9422 VDWAALS = 2852.5397 - EELEC = -21246.0358 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59862.3237 - Density = 0.9928 - DV/DL = 37.1843 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 399.28 - SC_Etot= 8.3312 SC_EKtot= 8.3312 SC_EPtot = 0.0000 - SC_BOND= 0.4532 SC_ANGLE= 4.3399 SC_DIHED = 3.6046 - SC_14NB= 0.4700 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 406000 TIME(PS) = 832.000 TEMP(K) = 304.27 PRESS = 0.0 - Etot = -15384.6807 EKtot = 3591.2197 EPtot = -18975.9004 - BOND = 29.2988 ANGLE = 14.5709 DIHED = 15.8226 - 1-4 NB = 15.3548 1-4 EEL = -640.1626 VDWAALS = 2807.6959 - EELEC = -21218.4807 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59641.2106 - Density = 0.9953 - DV/DL = 23.3940 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 406000 TIME(PS) = 832.000 TEMP(K) = 304.08 PRESS = 0.0 - Etot = -15380.5557 EKtot = 3595.3447 EPtot = -18975.9004 - BOND = 29.2988 ANGLE = 14.5709 DIHED = 15.8226 - 1-4 NB = 15.3548 1-4 EEL = -640.1626 VDWAALS = 2807.6959 - EELEC = -21218.4807 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59641.2106 - Density = 0.9965 - DV/DL = 23.3940 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 222.07 - SC_Etot= 4.6335 SC_EKtot= 4.6335 SC_EPtot = 0.0000 - SC_BOND= 2.3433 SC_ANGLE= 2.7992 SC_DIHED = 4.9960 - SC_14NB= 0.3368 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 407000 TIME(PS) = 834.000 TEMP(K) = 302.11 PRESS = 0.0 - Etot = -15485.8070 EKtot = 3565.8325 EPtot = -19051.6395 - BOND = 27.8681 ANGLE = 21.0363 DIHED = 16.5255 - 1-4 NB = 14.1173 1-4 EEL = -631.2774 VDWAALS = 2762.0766 - EELEC = -21261.9860 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59578.0698 - Density = 0.9963 - DV/DL = 40.3278 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 407000 TIME(PS) = 834.000 TEMP(K) = 302.23 PRESS = 0.0 - Etot = -15478.0954 EKtot = 3573.5442 EPtot = -19051.6395 - BOND = 27.8681 ANGLE = 21.0363 DIHED = 16.5255 - 1-4 NB = 14.1173 1-4 EEL = -631.2774 VDWAALS = 2762.0766 - EELEC = -21261.9860 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59578.0698 - Density = 0.9976 - DV/DL = 40.3278 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 388.61 - SC_Etot= 8.1086 SC_EKtot= 8.1086 SC_EPtot = 0.0000 - SC_BOND= 1.6343 SC_ANGLE= 1.5260 SC_DIHED = 4.3875 - SC_14NB= 0.2306 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 408000 TIME(PS) = 836.000 TEMP(K) = 304.96 PRESS = 0.0 - Etot = -15429.2223 EKtot = 3599.3672 EPtot = -19028.5895 - BOND = 25.7581 ANGLE = 14.8717 DIHED = 18.3424 - 1-4 NB = 14.3431 1-4 EEL = -633.0071 VDWAALS = 2760.2906 - EELEC = -21229.1882 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60076.4992 - Density = 0.9881 - DV/DL = 37.1504 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 408000 TIME(PS) = 836.000 TEMP(K) = 305.02 PRESS = 0.0 - Etot = -15422.0734 EKtot = 3606.5161 EPtot = -19028.5895 - BOND = 25.7581 ANGLE = 14.8717 DIHED = 18.3424 - 1-4 NB = 14.3431 1-4 EEL = -633.0071 VDWAALS = 2760.2906 - EELEC = -21229.1882 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60076.4992 - Density = 0.9893 - DV/DL = 37.1504 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 377.18 - SC_Etot= 7.8700 SC_EKtot= 7.8700 SC_EPtot = 0.0000 - SC_BOND= 1.2867 SC_ANGLE= 2.8308 SC_DIHED = 2.6868 - SC_14NB= 0.1398 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 409000 TIME(PS) = 838.000 TEMP(K) = 297.46 PRESS = 0.0 - Etot = -15440.9838 EKtot = 3510.8740 EPtot = -18951.8579 - BOND = 31.2694 ANGLE = 18.9932 DIHED = 15.2022 - 1-4 NB = 17.4382 1-4 EEL = -649.3399 VDWAALS = 2757.1674 - EELEC = -21142.5884 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60015.3971 - Density = 0.9891 - DV/DL = 35.2170 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 409000 TIME(PS) = 838.000 TEMP(K) = 297.28 PRESS = 0.0 - Etot = -15436.8791 EKtot = 3514.9788 EPtot = -18951.8579 - BOND = 31.2694 ANGLE = 18.9932 DIHED = 15.2022 - 1-4 NB = 17.4382 1-4 EEL = -649.3399 VDWAALS = 2757.1674 - EELEC = -21142.5884 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60015.3971 - Density = 0.9903 - DV/DL = 35.2170 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 217.79 - SC_Etot= 4.5443 SC_EKtot= 4.5443 SC_EPtot = 0.0000 - SC_BOND= 3.9315 SC_ANGLE= 1.6289 SC_DIHED = 4.1374 - SC_14NB= 0.2538 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 410000 TIME(PS) = 840.000 TEMP(K) = 297.66 PRESS = 0.0 - Etot = -15579.9058 EKtot = 3513.2021 EPtot = -19093.1080 - BOND = 27.7050 ANGLE = 23.0412 DIHED = 15.3877 - 1-4 NB = 14.5906 1-4 EEL = -641.9052 VDWAALS = 2790.5854 - EELEC = -21322.5126 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59846.6868 - Density = 0.9919 - DV/DL = 22.1472 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 410000 TIME(PS) = 840.000 TEMP(K) = 297.69 PRESS = 0.0 - Etot = -15573.2308 EKtot = 3519.8772 EPtot = -19093.1080 - BOND = 27.7050 ANGLE = 23.0412 DIHED = 15.3877 - 1-4 NB = 14.5906 1-4 EEL = -641.9052 VDWAALS = 2790.5854 - EELEC = -21322.5126 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59846.6868 - Density = 0.9931 - DV/DL = 22.1472 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 329.09 - SC_Etot= 6.8667 SC_EKtot= 6.8667 SC_EPtot = 0.0000 - SC_BOND= 2.3007 SC_ANGLE= 5.4534 SC_DIHED = 5.9411 - SC_14NB= 0.6340 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 411000 TIME(PS) = 842.000 TEMP(K) = 291.91 PRESS = 0.0 - Etot = -15439.8434 EKtot = 3445.3882 EPtot = -18885.2315 - BOND = 30.3685 ANGLE = 29.1423 DIHED = 14.1384 - 1-4 NB = 13.0491 1-4 EEL = -640.1212 VDWAALS = 2755.2634 - EELEC = -21087.0720 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60248.3424 - Density = 0.9852 - DV/DL = 38.7211 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 411000 TIME(PS) = 842.000 TEMP(K) = 291.79 PRESS = 0.0 - Etot = -15435.1588 EKtot = 3450.0728 EPtot = -18885.2315 - BOND = 30.3685 ANGLE = 29.1423 DIHED = 14.1384 - 1-4 NB = 13.0491 1-4 EEL = -640.1212 VDWAALS = 2755.2634 - EELEC = -21087.0720 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60248.3424 - Density = 0.9865 - DV/DL = 38.7211 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 245.44 - SC_Etot= 5.1213 SC_EKtot= 5.1213 SC_EPtot = 0.0000 - SC_BOND= 3.0569 SC_ANGLE= 0.9639 SC_DIHED = 3.6264 - SC_14NB= 0.2858 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 412000 TIME(PS) = 844.000 TEMP(K) = 301.20 PRESS = 0.0 - Etot = -15468.7960 EKtot = 3555.0005 EPtot = -19023.7965 - BOND = 30.7396 ANGLE = 18.7908 DIHED = 21.9599 - 1-4 NB = 14.6949 1-4 EEL = -643.5476 VDWAALS = 2823.1523 - EELEC = -21289.5863 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59290.5673 - Density = 1.0012 - DV/DL = 35.5242 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 412000 TIME(PS) = 844.000 TEMP(K) = 301.66 PRESS = 0.0 - Etot = -15456.9779 EKtot = 3566.8186 EPtot = -19023.7965 - BOND = 30.7396 ANGLE = 18.7908 DIHED = 21.9599 - 1-4 NB = 14.6949 1-4 EEL = -643.5476 VDWAALS = 2823.1523 - EELEC = -21289.5863 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59290.5673 - Density = 1.0024 - DV/DL = 35.5242 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 606.25 - SC_Etot= 12.6498 SC_EKtot= 12.6498 SC_EPtot = 0.0000 - SC_BOND= 3.5188 SC_ANGLE= 3.3135 SC_DIHED = 3.5447 - SC_14NB= 0.4045 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 413000 TIME(PS) = 846.000 TEMP(K) = 300.26 PRESS = 0.0 - Etot = -15534.0732 EKtot = 3543.9148 EPtot = -19077.9880 - BOND = 28.4814 ANGLE = 22.8312 DIHED = 21.7068 - 1-4 NB = 16.4620 1-4 EEL = -637.5245 VDWAALS = 2842.9586 - EELEC = -21372.9036 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59547.4502 - Density = 0.9968 - DV/DL = 27.5184 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 413000 TIME(PS) = 846.000 TEMP(K) = 299.92 PRESS = 0.0 - Etot = -15531.7468 EKtot = 3546.2412 EPtot = -19077.9880 - BOND = 28.4814 ANGLE = 22.8312 DIHED = 21.7068 - 1-4 NB = 16.4620 1-4 EEL = -637.5245 VDWAALS = 2842.9586 - EELEC = -21372.9036 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59547.4502 - Density = 0.9981 - DV/DL = 27.5184 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 234.45 - SC_Etot= 4.8919 SC_EKtot= 4.8919 SC_EPtot = 0.0000 - SC_BOND= 5.5424 SC_ANGLE= 2.9781 SC_DIHED = 3.9409 - SC_14NB= 0.6245 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 414000 TIME(PS) = 848.000 TEMP(K) = 301.49 PRESS = 0.0 - Etot = -15606.8868 EKtot = 3558.4932 EPtot = -19165.3799 - BOND = 27.2862 ANGLE = 19.1327 DIHED = 18.0710 - 1-4 NB = 13.0351 1-4 EEL = -634.2144 VDWAALS = 2989.0515 - EELEC = -21597.7420 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59227.0552 - Density = 1.0022 - DV/DL = 16.7246 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 414000 TIME(PS) = 848.000 TEMP(K) = 301.30 PRESS = 0.0 - Etot = -15602.8389 EKtot = 3562.5410 EPtot = -19165.3799 - BOND = 27.2862 ANGLE = 19.1327 DIHED = 18.0710 - 1-4 NB = 13.0351 1-4 EEL = -634.2144 VDWAALS = 2989.0515 - EELEC = -21597.7420 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59227.0552 - Density = 1.0035 - DV/DL = 16.7246 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 226.44 - SC_Etot= 4.7247 SC_EKtot= 4.7247 SC_EPtot = 0.0000 - SC_BOND= 2.5481 SC_ANGLE= 4.7483 SC_DIHED = 2.7024 - SC_14NB= 0.6608 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 415000 TIME(PS) = 850.000 TEMP(K) = 304.35 PRESS = 0.0 - Etot = -15483.0574 EKtot = 3592.1836 EPtot = -19075.2410 - BOND = 25.8015 ANGLE = 18.4687 DIHED = 18.5643 - 1-4 NB = 15.6891 1-4 EEL = -638.3426 VDWAALS = 2814.8636 - EELEC = -21330.2857 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59007.7215 - Density = 1.0060 - DV/DL = 47.3541 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 415000 TIME(PS) = 850.000 TEMP(K) = 304.68 PRESS = 0.0 - Etot = -15472.7688 EKtot = 3602.4722 EPtot = -19075.2410 - BOND = 25.8015 ANGLE = 18.4687 DIHED = 18.5643 - 1-4 NB = 15.6891 1-4 EEL = -638.3426 VDWAALS = 2814.8636 - EELEC = -21330.2857 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59007.7215 - Density = 1.0072 - DV/DL = 47.3541 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 524.35 - SC_Etot= 10.9408 SC_EKtot= 10.9408 SC_EPtot = 0.0000 - SC_BOND= 2.1291 SC_ANGLE= 4.7042 SC_DIHED = 3.8240 - SC_14NB= 0.1760 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 416000 TIME(PS) = 852.000 TEMP(K) = 298.23 PRESS = 0.0 - Etot = -15590.2562 EKtot = 3519.9646 EPtot = -19110.2208 - BOND = 40.9802 ANGLE = 19.7910 DIHED = 13.6251 - 1-4 NB = 14.3982 1-4 EEL = -638.9811 VDWAALS = 2769.1908 - EELEC = -21329.2249 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59413.1848 - Density = 0.9991 - DV/DL = 44.2099 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 416000 TIME(PS) = 852.000 TEMP(K) = 297.95 PRESS = 0.0 - Etot = -15587.3565 EKtot = 3522.8643 EPtot = -19110.2208 - BOND = 40.9802 ANGLE = 19.7910 DIHED = 13.6251 - 1-4 NB = 14.3982 1-4 EEL = -638.9811 VDWAALS = 2769.1908 - EELEC = -21329.2249 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59413.1848 - Density = 1.0003 - DV/DL = 44.2099 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 189.31 - SC_Etot= 3.9500 SC_EKtot= 3.9500 SC_EPtot = 0.0000 - SC_BOND= 3.7566 SC_ANGLE= 1.6595 SC_DIHED = 4.7375 - SC_14NB= 0.4793 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 417000 TIME(PS) = 854.000 TEMP(K) = 298.86 PRESS = 0.0 - Etot = -15432.3026 EKtot = 3527.4365 EPtot = -18959.7391 - BOND = 31.2556 ANGLE = 25.2075 DIHED = 17.7343 - 1-4 NB = 12.3024 1-4 EEL = -634.2477 VDWAALS = 2931.1235 - EELEC = -21343.1148 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60104.5394 - Density = 0.9876 - DV/DL = 44.6275 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 417000 TIME(PS) = 854.000 TEMP(K) = 299.02 PRESS = 0.0 - Etot = -15424.1815 EKtot = 3535.5576 EPtot = -18959.7391 - BOND = 31.2556 ANGLE = 25.2075 DIHED = 17.7343 - 1-4 NB = 12.3024 1-4 EEL = -634.2477 VDWAALS = 2931.1235 - EELEC = -21343.1148 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60104.5394 - Density = 0.9888 - DV/DL = 44.6275 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 405.72 - SC_Etot= 8.4657 SC_EKtot= 8.4657 SC_EPtot = 0.0000 - SC_BOND= 2.5033 SC_ANGLE= 6.0024 SC_DIHED = 3.2490 - SC_14NB= 0.0825 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 418000 TIME(PS) = 856.000 TEMP(K) = 304.90 PRESS = 0.0 - Etot = -15473.5247 EKtot = 3598.7397 EPtot = -19072.2644 - BOND = 24.1980 ANGLE = 24.0272 DIHED = 18.7105 - 1-4 NB = 14.7405 1-4 EEL = -636.8410 VDWAALS = 2717.6379 - EELEC = -21234.7376 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60180.4778 - Density = 0.9864 - DV/DL = 52.9614 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 418000 TIME(PS) = 856.000 TEMP(K) = 304.64 PRESS = 0.0 - Etot = -15470.2137 EKtot = 3602.0508 EPtot = -19072.2644 - BOND = 24.1980 ANGLE = 24.0272 DIHED = 18.7105 - 1-4 NB = 14.7405 1-4 EEL = -636.8410 VDWAALS = 2717.6379 - EELEC = -21234.7376 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60180.4778 - Density = 0.9876 - DV/DL = 52.9614 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 216.96 - SC_Etot= 4.5269 SC_EKtot= 4.5269 SC_EPtot = 0.0000 - SC_BOND= 3.1096 SC_ANGLE= 2.6231 SC_DIHED = 4.6445 - SC_14NB= 0.2310 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 419000 TIME(PS) = 858.000 TEMP(K) = 294.47 PRESS = 0.0 - Etot = -15506.1938 EKtot = 3475.6060 EPtot = -18981.7998 - BOND = 25.2798 ANGLE = 21.3869 DIHED = 12.1378 - 1-4 NB = 13.6163 1-4 EEL = -635.5303 VDWAALS = 2773.4650 - EELEC = -21192.1553 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59598.4681 - Density = 0.9960 - DV/DL = 40.3370 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 419000 TIME(PS) = 858.000 TEMP(K) = 294.11 PRESS = 0.0 - Etot = -15504.2610 EKtot = 3477.5388 EPtot = -18981.7998 - BOND = 25.2798 ANGLE = 21.3869 DIHED = 12.1378 - 1-4 NB = 13.6163 1-4 EEL = -635.5303 VDWAALS = 2773.4650 - EELEC = -21192.1553 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59598.4681 - Density = 0.9972 - DV/DL = 40.3370 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 134.60 - SC_Etot= 2.8086 SC_EKtot= 2.8086 SC_EPtot = 0.0000 - SC_BOND= 3.4211 SC_ANGLE= 2.7809 SC_DIHED = 4.3339 - SC_14NB= 0.4387 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 420000 TIME(PS) = 860.000 TEMP(K) = 300.55 PRESS = 0.0 - Etot = -15464.5044 EKtot = 3547.3560 EPtot = -19011.8603 - BOND = 28.4632 ANGLE = 21.8413 DIHED = 9.5935 - 1-4 NB = 15.3232 1-4 EEL = -643.0482 VDWAALS = 2819.8173 - EELEC = -21263.8506 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59862.5476 - Density = 0.9916 - DV/DL = 25.9928 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 420000 TIME(PS) = 860.000 TEMP(K) = 300.43 PRESS = 0.0 - Etot = -15459.6967 EKtot = 3552.1636 EPtot = -19011.8603 - BOND = 28.4632 ANGLE = 21.8413 DIHED = 9.5935 - 1-4 NB = 15.3232 1-4 EEL = -643.0482 VDWAALS = 2819.8173 - EELEC = -21263.8506 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59862.5476 - Density = 0.9928 - DV/DL = 25.9928 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 242.06 - SC_Etot= 5.0508 SC_EKtot= 5.0508 SC_EPtot = 0.0000 - SC_BOND= 1.1946 SC_ANGLE= 2.7661 SC_DIHED = 3.6888 - SC_14NB= 0.2831 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 421000 TIME(PS) = 862.000 TEMP(K) = 289.41 PRESS = 0.0 - Etot = -15533.6244 EKtot = 3415.8638 EPtot = -18949.4881 - BOND = 28.5878 ANGLE = 20.3326 DIHED = 17.3586 - 1-4 NB = 14.3304 1-4 EEL = -638.8888 VDWAALS = 2747.9647 - EELEC = -21139.1734 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60142.8536 - Density = 0.9870 - DV/DL = 23.0508 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 421000 TIME(PS) = 862.000 TEMP(K) = 289.69 PRESS = 0.0 - Etot = -15524.3040 EKtot = 3425.1841 EPtot = -18949.4881 - BOND = 28.5878 ANGLE = 20.3326 DIHED = 17.3586 - 1-4 NB = 14.3304 1-4 EEL = -638.8888 VDWAALS = 2747.9647 - EELEC = -21139.1734 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60142.8536 - Density = 0.9882 - DV/DL = 23.0508 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 455.51 - SC_Etot= 9.5045 SC_EKtot= 9.5045 SC_EPtot = 0.0000 - SC_BOND= 2.3586 SC_ANGLE= 4.9471 SC_DIHED = 4.5584 - SC_14NB= 0.3865 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 422000 TIME(PS) = 864.000 TEMP(K) = 299.15 PRESS = 0.0 - Etot = -15340.1323 EKtot = 3530.8481 EPtot = -18870.9804 - BOND = 30.4353 ANGLE = 22.5125 DIHED = 16.3703 - 1-4 NB = 15.3013 1-4 EEL = -644.4789 VDWAALS = 2762.3808 - EELEC = -21073.5017 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60376.8372 - Density = 0.9832 - DV/DL = 39.8317 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 422000 TIME(PS) = 864.000 TEMP(K) = 299.32 PRESS = 0.0 - Etot = -15331.8737 EKtot = 3539.1067 EPtot = -18870.9804 - BOND = 30.4353 ANGLE = 22.5125 DIHED = 16.3703 - 1-4 NB = 15.3013 1-4 EEL = -644.4789 VDWAALS = 2762.3808 - EELEC = -21073.5017 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60376.8372 - Density = 0.9844 - DV/DL = 39.8317 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 403.40 - SC_Etot= 8.4172 SC_EKtot= 8.4172 SC_EPtot = 0.0000 - SC_BOND= 4.2949 SC_ANGLE= 1.0758 SC_DIHED = 4.3280 - SC_14NB= 0.3734 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 423000 TIME(PS) = 866.000 TEMP(K) = 295.80 PRESS = 0.0 - Etot = -15411.9245 EKtot = 3491.2717 EPtot = -18903.1962 - BOND = 29.0281 ANGLE = 22.0842 DIHED = 20.2839 - 1-4 NB = 14.5301 1-4 EEL = -644.6551 VDWAALS = 2672.7600 - EELEC = -21017.2274 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.6175 - Density = 0.9861 - DV/DL = 15.5308 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 423000 TIME(PS) = 866.000 TEMP(K) = 295.92 PRESS = 0.0 - Etot = -15404.3205 EKtot = 3498.8757 EPtot = -18903.1962 - BOND = 29.0281 ANGLE = 22.0842 DIHED = 20.2839 - 1-4 NB = 14.5301 1-4 EEL = -644.6551 VDWAALS = 2672.7600 - EELEC = -21017.2274 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.6175 - Density = 0.9873 - DV/DL = 15.5308 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 387.66 - SC_Etot= 8.0887 SC_EKtot= 8.0887 SC_EPtot = 0.0000 - SC_BOND= 2.7893 SC_ANGLE= 1.5072 SC_DIHED = 3.6235 - SC_14NB= 0.4306 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 424000 TIME(PS) = 868.000 TEMP(K) = 305.74 PRESS = 0.0 - Etot = -15395.4658 EKtot = 3608.6147 EPtot = -19004.0806 - BOND = 30.9372 ANGLE = 21.9066 DIHED = 22.4743 - 1-4 NB = 14.3288 1-4 EEL = -643.7030 VDWAALS = 2808.0257 - EELEC = -21258.0503 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59673.2911 - Density = 0.9947 - DV/DL = 45.9758 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 424000 TIME(PS) = 868.000 TEMP(K) = 305.84 PRESS = 0.0 - Etot = -15387.8494 EKtot = 3616.2312 EPtot = -19004.0806 - BOND = 30.9372 ANGLE = 21.9066 DIHED = 22.4743 - 1-4 NB = 14.3288 1-4 EEL = -643.7030 VDWAALS = 2808.0257 - EELEC = -21258.0503 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59673.2911 - Density = 0.9960 - DV/DL = 45.9758 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 422.73 - SC_Etot= 8.8204 SC_EKtot= 8.8204 SC_EPtot = 0.0000 - SC_BOND= 2.8168 SC_ANGLE= 3.1748 SC_DIHED = 5.7642 - SC_14NB= 0.0115 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 425000 TIME(PS) = 870.000 TEMP(K) = 301.32 PRESS = 0.0 - Etot = -15463.3640 EKtot = 3556.4883 EPtot = -19019.8523 - BOND = 28.6360 ANGLE = 20.0803 DIHED = 17.8464 - 1-4 NB = 14.1275 1-4 EEL = -633.6265 VDWAALS = 2695.9380 - EELEC = -21162.8538 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59270.9605 - Density = 1.0015 - DV/DL = 32.5098 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 425000 TIME(PS) = 870.000 TEMP(K) = 301.05 PRESS = 0.0 - Etot = -15460.2756 EKtot = 3559.5767 EPtot = -19019.8523 - BOND = 28.6360 ANGLE = 20.0803 DIHED = 17.8464 - 1-4 NB = 14.1275 1-4 EEL = -633.6265 VDWAALS = 2695.9380 - EELEC = -21162.8538 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59270.9605 - Density = 1.0027 - DV/DL = 32.5098 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 211.68 - SC_Etot= 4.4169 SC_EKtot= 4.4169 SC_EPtot = 0.0000 - SC_BOND= 2.7979 SC_ANGLE= 2.5909 SC_DIHED = 3.7214 - SC_14NB= 0.6170 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 426000 TIME(PS) = 872.000 TEMP(K) = 303.50 PRESS = 0.0 - Etot = -15466.9294 EKtot = 3582.1509 EPtot = -19049.0803 - BOND = 27.2740 ANGLE = 20.3592 DIHED = 14.1690 - 1-4 NB = 14.9472 1-4 EEL = -637.4564 VDWAALS = 2842.1315 - EELEC = -21330.5048 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59373.1825 - Density = 0.9998 - DV/DL = 29.8993 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 426000 TIME(PS) = 872.000 TEMP(K) = 303.23 PRESS = 0.0 - Etot = -15463.7864 EKtot = 3585.2939 EPtot = -19049.0803 - BOND = 27.2740 ANGLE = 20.3592 DIHED = 14.1690 - 1-4 NB = 14.9472 1-4 EEL = -637.4564 VDWAALS = 2842.1315 - EELEC = -21330.5048 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59373.1825 - Density = 1.0010 - DV/DL = 29.8993 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 181.31 - SC_Etot= 3.7831 SC_EKtot= 3.7831 SC_EPtot = 0.0000 - SC_BOND= 2.8662 SC_ANGLE= 2.7584 SC_DIHED = 3.1119 - SC_14NB= 0.1692 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 427000 TIME(PS) = 874.000 TEMP(K) = 289.83 PRESS = 0.0 - Etot = -15626.0702 EKtot = 3420.7861 EPtot = -19046.8564 - BOND = 33.5621 ANGLE = 15.1368 DIHED = 17.6132 - 1-4 NB = 15.4082 1-4 EEL = -639.5905 VDWAALS = 2697.1912 - EELEC = -21186.1774 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59751.8054 - Density = 0.9934 - DV/DL = 37.0828 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 427000 TIME(PS) = 874.000 TEMP(K) = 289.54 PRESS = 0.0 - Etot = -15623.3857 EKtot = 3423.4707 EPtot = -19046.8564 - BOND = 33.5621 ANGLE = 15.1368 DIHED = 17.6132 - 1-4 NB = 15.4082 1-4 EEL = -639.5905 VDWAALS = 2697.1912 - EELEC = -21186.1774 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59751.8054 - Density = 0.9947 - DV/DL = 37.0828 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 254.64 - SC_Etot= 5.3132 SC_EKtot= 5.3132 SC_EPtot = 0.0000 - SC_BOND= 1.2991 SC_ANGLE= 4.0842 SC_DIHED = 3.1643 - SC_14NB= 0.6783 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 428000 TIME(PS) = 876.000 TEMP(K) = 301.24 PRESS = 0.0 - Etot = -15478.0568 EKtot = 3555.5527 EPtot = -19033.6096 - BOND = 27.5660 ANGLE = 21.8871 DIHED = 21.4539 - 1-4 NB = 14.1170 1-4 EEL = -639.7141 VDWAALS = 2962.4990 - EELEC = -21441.4185 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59826.7039 - Density = 0.9922 - DV/DL = 35.5543 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 428000 TIME(PS) = 876.000 TEMP(K) = 301.38 PRESS = 0.0 - Etot = -15470.1618 EKtot = 3563.4478 EPtot = -19033.6096 - BOND = 27.5660 ANGLE = 21.8871 DIHED = 21.4539 - 1-4 NB = 14.1170 1-4 EEL = -639.7141 VDWAALS = 2962.4990 - EELEC = -21441.4185 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59826.7039 - Density = 0.9934 - DV/DL = 35.5543 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 396.15 - SC_Etot= 8.2660 SC_EKtot= 8.2660 SC_EPtot = 0.0000 - SC_BOND= 2.5226 SC_ANGLE= 2.6318 SC_DIHED = 2.7792 - SC_14NB= 0.3880 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 429000 TIME(PS) = 878.000 TEMP(K) = 303.85 PRESS = 0.0 - Etot = -15428.6543 EKtot = 3586.3555 EPtot = -19015.0098 - BOND = 31.0998 ANGLE = 22.4632 DIHED = 17.7035 - 1-4 NB = 15.5798 1-4 EEL = -643.4402 VDWAALS = 2805.8544 - EELEC = -21264.2703 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59657.6411 - Density = 0.9950 - DV/DL = 31.8086 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 429000 TIME(PS) = 878.000 TEMP(K) = 304.30 PRESS = 0.0 - Etot = -15416.9834 EKtot = 3598.0264 EPtot = -19015.0098 - BOND = 31.0998 ANGLE = 22.4632 DIHED = 17.7035 - 1-4 NB = 15.5798 1-4 EEL = -643.4402 VDWAALS = 2805.8544 - EELEC = -21264.2703 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59657.6411 - Density = 0.9962 - DV/DL = 31.8086 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 602.68 - SC_Etot= 12.5752 SC_EKtot= 12.5752 SC_EPtot = 0.0000 - SC_BOND= 3.7139 SC_ANGLE= 2.4086 SC_DIHED = 5.2034 - SC_14NB= 0.5597 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 430000 TIME(PS) = 880.000 TEMP(K) = 299.10 PRESS = 0.0 - Etot = -15499.8701 EKtot = 3530.2153 EPtot = -19030.0855 - BOND = 26.5299 ANGLE = 16.6104 DIHED = 19.1112 - 1-4 NB = 15.1425 1-4 EEL = -641.2885 VDWAALS = 2727.6461 - EELEC = -21193.8371 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59511.9722 - Density = 0.9974 - DV/DL = 31.3540 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 430000 TIME(PS) = 880.000 TEMP(K) = 299.37 PRESS = 0.0 - Etot = -15490.3765 EKtot = 3539.7090 EPtot = -19030.0855 - BOND = 26.5299 ANGLE = 16.6104 DIHED = 19.1112 - 1-4 NB = 15.1425 1-4 EEL = -641.2885 VDWAALS = 2727.6461 - EELEC = -21193.8371 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59511.9722 - Density = 0.9987 - DV/DL = 31.3540 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 464.04 - SC_Etot= 9.6824 SC_EKtot= 9.6824 SC_EPtot = 0.0000 - SC_BOND= 0.6468 SC_ANGLE= 2.0307 SC_DIHED = 3.0759 - SC_14NB= 0.3739 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 431000 TIME(PS) = 882.000 TEMP(K) = 296.63 PRESS = 0.0 - Etot = -15577.5022 EKtot = 3501.0667 EPtot = -19078.5688 - BOND = 29.1276 ANGLE = 17.3841 DIHED = 13.7453 - 1-4 NB = 14.4044 1-4 EEL = -640.2180 VDWAALS = 2760.0686 - EELEC = -21273.0810 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60289.6503 - Density = 0.9846 - DV/DL = 35.4357 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 431000 TIME(PS) = 882.000 TEMP(K) = 296.50 PRESS = 0.0 - Etot = -15572.8200 EKtot = 3505.7488 EPtot = -19078.5688 - BOND = 29.1276 ANGLE = 17.3841 DIHED = 13.7453 - 1-4 NB = 14.4044 1-4 EEL = -640.2180 VDWAALS = 2760.0686 - EELEC = -21273.0810 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60289.6503 - Density = 0.9858 - DV/DL = 35.4357 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 299.63 - SC_Etot= 6.2520 SC_EKtot= 6.2520 SC_EPtot = 0.0000 - SC_BOND= 1.2450 SC_ANGLE= 1.7701 SC_DIHED = 3.3218 - SC_14NB= 0.1972 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 432000 TIME(PS) = 884.000 TEMP(K) = 293.59 PRESS = 0.0 - Etot = -15533.2187 EKtot = 3465.2764 EPtot = -18998.4951 - BOND = 32.6860 ANGLE = 17.2261 DIHED = 17.9716 - 1-4 NB = 15.9461 1-4 EEL = -643.7180 VDWAALS = 2731.3495 - EELEC = -21169.9564 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59679.4678 - Density = 0.9946 - DV/DL = 2.0896 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 432000 TIME(PS) = 884.000 TEMP(K) = 293.72 PRESS = 0.0 - Etot = -15525.5581 EKtot = 3472.9370 EPtot = -18998.4951 - BOND = 32.6860 ANGLE = 17.2261 DIHED = 17.9716 - 1-4 NB = 15.9461 1-4 EEL = -643.7180 VDWAALS = 2731.3495 - EELEC = -21169.9564 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59679.4678 - Density = 0.9959 - DV/DL = 2.0896 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 374.68 - SC_Etot= 7.8180 SC_EKtot= 7.8180 SC_EPtot = 0.0000 - SC_BOND= 2.4468 SC_ANGLE= 7.7733 SC_DIHED = 3.4473 - SC_14NB= 0.5221 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 433000 TIME(PS) = 886.000 TEMP(K) = 290.98 PRESS = 0.0 - Etot = -15616.6772 EKtot = 3434.3757 EPtot = -19051.0529 - BOND = 29.4971 ANGLE = 21.9660 DIHED = 18.1446 - 1-4 NB = 15.3921 1-4 EEL = -642.9118 VDWAALS = 2780.7962 - EELEC = -21273.9370 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59559.5934 - Density = 0.9966 - DV/DL = 30.5642 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 433000 TIME(PS) = 886.000 TEMP(K) = 291.03 PRESS = 0.0 - Etot = -15610.0077 EKtot = 3441.0452 EPtot = -19051.0529 - BOND = 29.4971 ANGLE = 21.9660 DIHED = 18.1446 - 1-4 NB = 15.3921 1-4 EEL = -642.9118 VDWAALS = 2780.7962 - EELEC = -21273.9370 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59559.5934 - Density = 0.9979 - DV/DL = 30.5642 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 332.38 - SC_Etot= 6.9352 SC_EKtot= 6.9352 SC_EPtot = 0.0000 - SC_BOND= 3.3349 SC_ANGLE= 1.7580 SC_DIHED = 3.6034 - SC_14NB= 0.2489 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 434000 TIME(PS) = 888.000 TEMP(K) = 299.49 PRESS = 0.0 - Etot = -15429.3659 EKtot = 3534.9092 EPtot = -18964.2750 - BOND = 23.3868 ANGLE = 29.9402 DIHED = 24.9382 - 1-4 NB = 12.8523 1-4 EEL = -640.0747 VDWAALS = 2787.7172 - EELEC = -21203.0351 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59217.5601 - Density = 1.0024 - DV/DL = 21.8541 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 434000 TIME(PS) = 888.000 TEMP(K) = 299.47 PRESS = 0.0 - Etot = -15423.4210 EKtot = 3540.8540 EPtot = -18964.2750 - BOND = 23.3868 ANGLE = 29.9402 DIHED = 24.9382 - 1-4 NB = 12.8523 1-4 EEL = -640.0747 VDWAALS = 2787.7172 - EELEC = -21203.0351 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59217.5601 - Density = 1.0036 - DV/DL = 21.8541 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 321.64 - SC_Etot= 6.7112 SC_EKtot= 6.7112 SC_EPtot = 0.0000 - SC_BOND= 1.5137 SC_ANGLE= 3.1029 SC_DIHED = 3.0774 - SC_14NB= 0.3405 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 435000 TIME(PS) = 890.000 TEMP(K) = 300.26 PRESS = 0.0 - Etot = -15413.4501 EKtot = 3543.9084 EPtot = -18957.3586 - BOND = 25.0921 ANGLE = 23.7476 DIHED = 13.5751 - 1-4 NB = 16.0444 1-4 EEL = -649.7860 VDWAALS = 2808.9096 - EELEC = -21194.9414 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59791.8441 - Density = 0.9928 - DV/DL = 52.4809 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 435000 TIME(PS) = 890.000 TEMP(K) = 300.24 PRESS = 0.0 - Etot = -15407.3725 EKtot = 3549.9861 EPtot = -18957.3586 - BOND = 25.0921 ANGLE = 23.7476 DIHED = 13.5751 - 1-4 NB = 16.0444 1-4 EEL = -649.7860 VDWAALS = 2808.9096 - EELEC = -21194.9414 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59791.8441 - Density = 0.9940 - DV/DL = 52.4809 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 309.01 - SC_Etot= 6.4477 SC_EKtot= 6.4477 SC_EPtot = 0.0000 - SC_BOND= 3.8710 SC_ANGLE= 1.3730 SC_DIHED = 2.8876 - SC_14NB= 0.2122 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 436000 TIME(PS) = 892.000 TEMP(K) = 296.60 PRESS = 0.0 - Etot = -15609.5398 EKtot = 3500.7268 EPtot = -19110.2666 - BOND = 24.7380 ANGLE = 17.0256 DIHED = 20.7982 - 1-4 NB = 14.5935 1-4 EEL = -641.2645 VDWAALS = 2806.5614 - EELEC = -21352.7188 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59547.2541 - Density = 0.9968 - DV/DL = 38.0358 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 436000 TIME(PS) = 892.000 TEMP(K) = 296.31 PRESS = 0.0 - Etot = -15606.7317 EKtot = 3503.5349 EPtot = -19110.2666 - BOND = 24.7380 ANGLE = 17.0256 DIHED = 20.7982 - 1-4 NB = 14.5935 1-4 EEL = -641.2645 VDWAALS = 2806.5614 - EELEC = -21352.7188 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59547.2541 - Density = 0.9981 - DV/DL = 38.0358 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 205.56 - SC_Etot= 4.2891 SC_EKtot= 4.2891 SC_EPtot = 0.0000 - SC_BOND= 5.5986 SC_ANGLE= 2.5685 SC_DIHED = 5.1991 - SC_14NB= 0.4645 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 437000 TIME(PS) = 894.000 TEMP(K) = 294.35 PRESS = 0.0 - Etot = -15568.8282 EKtot = 3474.2346 EPtot = -19043.0628 - BOND = 32.9042 ANGLE = 17.2749 DIHED = 16.5827 - 1-4 NB = 15.0426 1-4 EEL = -642.0128 VDWAALS = 2709.8905 - EELEC = -21192.7449 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60235.1347 - Density = 0.9855 - DV/DL = 31.1021 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 437000 TIME(PS) = 894.000 TEMP(K) = 294.29 PRESS = 0.0 - Etot = -15563.4615 EKtot = 3479.6013 EPtot = -19043.0628 - BOND = 32.9042 ANGLE = 17.2749 DIHED = 16.5827 - 1-4 NB = 15.0426 1-4 EEL = -642.0128 VDWAALS = 2709.8905 - EELEC = -21192.7449 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60235.1347 - Density = 0.9867 - DV/DL = 31.1021 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 306.20 - SC_Etot= 6.3890 SC_EKtot= 6.3890 SC_EPtot = 0.0000 - SC_BOND= 3.4604 SC_ANGLE= 3.5681 SC_DIHED = 3.2834 - SC_14NB= 0.1907 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 438000 TIME(PS) = 896.000 TEMP(K) = 298.92 PRESS = 0.0 - Etot = -15353.4664 EKtot = 3528.0972 EPtot = -18881.5636 - BOND = 28.3298 ANGLE = 21.8401 DIHED = 18.1597 - 1-4 NB = 13.4560 1-4 EEL = -636.6658 VDWAALS = 2778.5281 - EELEC = -21105.2115 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60169.4694 - Density = 0.9865 - DV/DL = 30.2600 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 438000 TIME(PS) = 896.000 TEMP(K) = 299.28 PRESS = 0.0 - Etot = -15342.9542 EKtot = 3538.6094 EPtot = -18881.5636 - BOND = 28.3298 ANGLE = 21.8401 DIHED = 18.1597 - 1-4 NB = 13.4560 1-4 EEL = -636.6658 VDWAALS = 2778.5281 - EELEC = -21105.2115 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60169.4694 - Density = 0.9878 - DV/DL = 30.2600 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 542.39 - SC_Etot= 11.3172 SC_EKtot= 11.3172 SC_EPtot = 0.0000 - SC_BOND= 1.5441 SC_ANGLE= 2.1705 SC_DIHED = 2.5315 - SC_14NB= 0.3571 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 439000 TIME(PS) = 898.000 TEMP(K) = 302.26 PRESS = 0.0 - Etot = -15423.0896 EKtot = 3567.5352 EPtot = -18990.6248 - BOND = 32.3579 ANGLE = 24.4798 DIHED = 27.6735 - 1-4 NB = 15.9139 1-4 EEL = -645.7925 VDWAALS = 2916.0823 - EELEC = -21361.3397 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60106.8285 - Density = 0.9876 - DV/DL = 35.9375 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 439000 TIME(PS) = 898.000 TEMP(K) = 302.12 PRESS = 0.0 - Etot = -15418.4529 EKtot = 3572.1719 EPtot = -18990.6248 - BOND = 32.3579 ANGLE = 24.4798 DIHED = 27.6735 - 1-4 NB = 15.9139 1-4 EEL = -645.7925 VDWAALS = 2916.0823 - EELEC = -21361.3397 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60106.8285 - Density = 0.9888 - DV/DL = 35.9375 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 250.90 - SC_Etot= 5.2351 SC_EKtot= 5.2351 SC_EPtot = 0.0000 - SC_BOND= 1.2642 SC_ANGLE= 1.7877 SC_DIHED = 4.1693 - SC_14NB= 0.3915 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 440000 TIME(PS) = 900.000 TEMP(K) = 297.47 PRESS = 0.0 - Etot = -15552.0873 EKtot = 3511.0618 EPtot = -19063.1490 - BOND = 34.0324 ANGLE = 19.1252 DIHED = 17.7078 - 1-4 NB = 15.5951 1-4 EEL = -640.4696 VDWAALS = 2818.0083 - EELEC = -21327.1483 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60132.6021 - Density = 0.9871 - DV/DL = 27.1354 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 440000 TIME(PS) = 900.000 TEMP(K) = 297.37 PRESS = 0.0 - Etot = -15547.1066 EKtot = 3516.0425 EPtot = -19063.1490 - BOND = 34.0324 ANGLE = 19.1252 DIHED = 17.7078 - 1-4 NB = 15.5951 1-4 EEL = -640.4696 VDWAALS = 2818.0083 - EELEC = -21327.1483 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60132.6021 - Density = 0.9884 - DV/DL = 27.1354 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 277.83 - SC_Etot= 5.7970 SC_EKtot= 5.7970 SC_EPtot = 0.0000 - SC_BOND= 2.6614 SC_ANGLE= 2.2192 SC_DIHED = 4.8250 - SC_14NB= 0.3566 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 441000 TIME(PS) = 902.000 TEMP(K) = 299.59 PRESS = 0.0 - Etot = -15491.2647 EKtot = 3536.0342 EPtot = -19027.2989 - BOND = 28.3616 ANGLE = 22.0062 DIHED = 21.0487 - 1-4 NB = 14.2671 1-4 EEL = -638.6410 VDWAALS = 2786.4776 - EELEC = -21260.8190 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60276.4284 - Density = 0.9848 - DV/DL = 20.3616 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 441000 TIME(PS) = 902.000 TEMP(K) = 299.41 PRESS = 0.0 - Etot = -15487.1654 EKtot = 3540.1335 EPtot = -19027.2989 - BOND = 28.3616 ANGLE = 22.0062 DIHED = 21.0487 - 1-4 NB = 14.2671 1-4 EEL = -638.6410 VDWAALS = 2786.4776 - EELEC = -21260.8190 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60276.4284 - Density = 0.9860 - DV/DL = 20.3616 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 233.18 - SC_Etot= 4.8654 SC_EKtot= 4.8654 SC_EPtot = 0.0000 - SC_BOND= 2.4855 SC_ANGLE= 2.8136 SC_DIHED = 5.6800 - SC_14NB= 0.4957 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 442000 TIME(PS) = 904.000 TEMP(K) = 295.62 PRESS = 0.0 - Etot = -15463.3724 EKtot = 3489.2014 EPtot = -18952.5738 - BOND = 27.1686 ANGLE = 13.4190 DIHED = 15.1460 - 1-4 NB = 13.1636 1-4 EEL = -641.7561 VDWAALS = 2648.8195 - EELEC = -21028.5345 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60147.9063 - Density = 0.9869 - DV/DL = 31.1062 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 442000 TIME(PS) = 904.000 TEMP(K) = 295.37 PRESS = 0.0 - Etot = -15460.1429 EKtot = 3492.4309 EPtot = -18952.5738 - BOND = 27.1686 ANGLE = 13.4190 DIHED = 15.1460 - 1-4 NB = 13.1636 1-4 EEL = -641.7561 VDWAALS = 2648.8195 - EELEC = -21028.5345 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60147.9063 - Density = 0.9881 - DV/DL = 31.1062 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 188.85 - SC_Etot= 3.9405 SC_EKtot= 3.9405 SC_EPtot = 0.0000 - SC_BOND= 4.8440 SC_ANGLE= 5.3817 SC_DIHED = 4.6198 - SC_14NB= 0.6639 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 443000 TIME(PS) = 906.000 TEMP(K) = 299.45 PRESS = 0.0 - Etot = -15430.4422 EKtot = 3534.4307 EPtot = -18964.8728 - BOND = 18.8741 ANGLE = 18.7322 DIHED = 18.3346 - 1-4 NB = 13.1006 1-4 EEL = -639.2599 VDWAALS = 2790.3564 - EELEC = -21185.0107 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60208.1167 - Density = 0.9859 - DV/DL = 17.4217 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 443000 TIME(PS) = 906.000 TEMP(K) = 299.46 PRESS = 0.0 - Etot = -15424.0735 EKtot = 3540.7993 EPtot = -18964.8728 - BOND = 18.8741 ANGLE = 18.7322 DIHED = 18.3346 - 1-4 NB = 13.1006 1-4 EEL = -639.2599 VDWAALS = 2790.3564 - EELEC = -21185.0107 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60208.1167 - Density = 0.9871 - DV/DL = 17.4217 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 312.22 - SC_Etot= 6.5146 SC_EKtot= 6.5146 SC_EPtot = 0.0000 - SC_BOND= 1.4097 SC_ANGLE= 3.6048 SC_DIHED = 3.6880 - SC_14NB= 0.2547 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 444000 TIME(PS) = 908.000 TEMP(K) = 301.77 PRESS = 0.0 - Etot = -15367.1762 EKtot = 3561.7271 EPtot = -18928.9032 - BOND = 31.8326 ANGLE = 23.4954 DIHED = 17.3798 - 1-4 NB = 16.0175 1-4 EEL = -639.2972 VDWAALS = 2786.8377 - EELEC = -21165.1690 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60552.1045 - Density = 0.9803 - DV/DL = 28.8323 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 444000 TIME(PS) = 908.000 TEMP(K) = 301.66 PRESS = 0.0 - Etot = -15362.1713 EKtot = 3566.7319 EPtot = -18928.9032 - BOND = 31.8326 ANGLE = 23.4954 DIHED = 17.3798 - 1-4 NB = 16.0175 1-4 EEL = -639.2972 VDWAALS = 2786.8377 - EELEC = -21165.1690 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60552.1045 - Density = 0.9815 - DV/DL = 28.8323 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 266.19 - SC_Etot= 5.5542 SC_EKtot= 5.5542 SC_EPtot = 0.0000 - SC_BOND= 3.9375 SC_ANGLE= 2.7397 SC_DIHED = 4.4509 - SC_14NB= 0.4551 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 445000 TIME(PS) = 910.000 TEMP(K) = 300.87 PRESS = 0.0 - Etot = -15447.7867 EKtot = 3551.1562 EPtot = -18998.9429 - BOND = 23.9627 ANGLE = 32.9678 DIHED = 13.8295 - 1-4 NB = 12.7067 1-4 EEL = -636.8404 VDWAALS = 2723.2621 - EELEC = -21168.8314 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60376.8133 - Density = 0.9832 - DV/DL = 51.3981 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 445000 TIME(PS) = 910.000 TEMP(K) = 300.83 PRESS = 0.0 - Etot = -15442.0108 EKtot = 3556.9321 EPtot = -18998.9429 - BOND = 23.9627 ANGLE = 32.9678 DIHED = 13.8295 - 1-4 NB = 12.7067 1-4 EEL = -636.8404 VDWAALS = 2723.2621 - EELEC = -21168.8314 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60376.8133 - Density = 0.9844 - DV/DL = 51.3981 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 288.05 - SC_Etot= 6.0103 SC_EKtot= 6.0103 SC_EPtot = 0.0000 - SC_BOND= 2.8549 SC_ANGLE= 3.1234 SC_DIHED = 3.5789 - SC_14NB= 0.1110 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 446000 TIME(PS) = 912.000 TEMP(K) = 299.63 PRESS = 0.0 - Etot = -15517.8626 EKtot = 3536.5232 EPtot = -19054.3857 - BOND = 35.6829 ANGLE = 24.1957 DIHED = 14.3962 - 1-4 NB = 12.7680 1-4 EEL = -636.8004 VDWAALS = 2718.2997 - EELEC = -21222.9278 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59987.5290 - Density = 0.9895 - DV/DL = 43.1141 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 446000 TIME(PS) = 912.000 TEMP(K) = 299.58 PRESS = 0.0 - Etot = -15512.2256 EKtot = 3542.1602 EPtot = -19054.3857 - BOND = 35.6829 ANGLE = 24.1957 DIHED = 14.3962 - 1-4 NB = 12.7680 1-4 EEL = -636.8004 VDWAALS = 2718.2997 - EELEC = -21222.9278 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59987.5290 - Density = 0.9908 - DV/DL = 43.1141 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 324.57 - SC_Etot= 6.7723 SC_EKtot= 6.7723 SC_EPtot = 0.0000 - SC_BOND= 1.6456 SC_ANGLE= 1.6987 SC_DIHED = 3.6342 - SC_14NB= 0.2966 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 447000 TIME(PS) = 914.000 TEMP(K) = 297.97 PRESS = 0.0 - Etot = -15575.1112 EKtot = 3516.9570 EPtot = -19092.0682 - BOND = 25.1723 ANGLE = 13.6382 DIHED = 21.8274 - 1-4 NB = 15.1335 1-4 EEL = -643.8249 VDWAALS = 2832.8245 - EELEC = -21356.8392 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60020.8997 - Density = 0.9890 - DV/DL = 54.6136 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 447000 TIME(PS) = 914.000 TEMP(K) = 298.16 PRESS = 0.0 - Etot = -15566.6771 EKtot = 3525.3911 EPtot = -19092.0682 - BOND = 25.1723 ANGLE = 13.6382 DIHED = 21.8274 - 1-4 NB = 15.1335 1-4 EEL = -643.8249 VDWAALS = 2832.8245 - EELEC = -21356.8392 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60020.8997 - Density = 0.9902 - DV/DL = 54.6136 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 406.88 - SC_Etot= 8.4897 SC_EKtot= 8.4897 SC_EPtot = 0.0000 - SC_BOND= 2.7911 SC_ANGLE= 1.5067 SC_DIHED = 3.9417 - SC_14NB= 0.5782 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 448000 TIME(PS) = 916.000 TEMP(K) = 286.40 PRESS = 0.0 - Etot = -15648.7636 EKtot = 3380.3994 EPtot = -19029.1630 - BOND = 39.1916 ANGLE = 16.1962 DIHED = 13.9414 - 1-4 NB = 14.8774 1-4 EEL = -639.5775 VDWAALS = 2742.8347 - EELEC = -21216.6268 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.2839 - Density = 0.9895 - DV/DL = 23.9206 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 448000 TIME(PS) = 916.000 TEMP(K) = 286.22 PRESS = 0.0 - Etot = -15644.9765 EKtot = 3384.1865 EPtot = -19029.1630 - BOND = 39.1916 ANGLE = 16.1962 DIHED = 13.9414 - 1-4 NB = 14.8774 1-4 EEL = -639.5775 VDWAALS = 2742.8347 - EELEC = -21216.6268 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.2839 - Density = 0.9907 - DV/DL = 23.9206 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 201.37 - SC_Etot= 4.2016 SC_EKtot= 4.2016 SC_EPtot = 0.0000 - SC_BOND= 2.9528 SC_ANGLE= 2.8477 SC_DIHED = 3.3116 - SC_14NB= 0.3268 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 449000 TIME(PS) = 918.000 TEMP(K) = 294.75 PRESS = 0.0 - Etot = -15518.0597 EKtot = 3478.9419 EPtot = -18997.0016 - BOND = 34.3697 ANGLE = 22.8210 DIHED = 15.4695 - 1-4 NB = 17.7106 1-4 EEL = -645.2495 VDWAALS = 2895.9349 - EELEC = -21338.0578 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60074.5089 - Density = 0.9881 - DV/DL = 19.6221 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 449000 TIME(PS) = 918.000 TEMP(K) = 294.58 PRESS = 0.0 - Etot = -15513.9103 EKtot = 3483.0913 EPtot = -18997.0016 - BOND = 34.3697 ANGLE = 22.8210 DIHED = 15.4695 - 1-4 NB = 17.7106 1-4 EEL = -645.2495 VDWAALS = 2895.9349 - EELEC = -21338.0578 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60074.5089 - Density = 0.9893 - DV/DL = 19.6221 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 211.65 - SC_Etot= 4.4161 SC_EKtot= 4.4161 SC_EPtot = 0.0000 - SC_BOND= 1.4554 SC_ANGLE= 1.6724 SC_DIHED = 3.5007 - SC_14NB= 0.0871 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 298.14 PRESS = 0.0 - Etot = -15540.1385 EKtot = 3518.9812 EPtot = -19059.1197 - BOND = 28.8042 ANGLE = 17.4871 DIHED = 21.1090 - 1-4 NB = 14.4715 1-4 EEL = -641.9937 VDWAALS = 2753.3243 - EELEC = -21252.3220 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59734.7380 - Density = 0.9937 - DV/DL = 32.1470 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 298.18 PRESS = 0.0 - Etot = -15533.4834 EKtot = 3525.6362 EPtot = -19059.1197 - BOND = 28.8042 ANGLE = 17.4871 DIHED = 21.1090 - 1-4 NB = 14.4715 1-4 EEL = -641.9937 VDWAALS = 2753.3243 - EELEC = -21252.3220 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59734.7380 - Density = 0.9949 - DV/DL = 32.1470 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 326.33 - SC_Etot= 6.8091 SC_EKtot= 6.8091 SC_EPtot = 0.0000 - SC_BOND= 2.6236 SC_ANGLE= 3.3575 SC_DIHED = 3.5630 - SC_14NB= 0.3462 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 298.42 PRESS = 0.0 - Etot = -15502.8130 EKtot = 3522.2517 EPtot = -19025.0647 - BOND = 29.4477 ANGLE = 20.5706 DIHED = 16.9097 - 1-4 NB = 14.9928 1-4 EEL = -640.2463 VDWAALS = 2785.6923 - EELEC = -21252.4315 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.1272 - Density = 0.9910 - DV/DL = 34.7349 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.78 PRESS = 0.0 - Etot = 77.3615 EKtot = 44.6249 EPtot = 65.1811 - BOND = 3.9138 ANGLE = 3.6192 DIHED = 3.5220 - 1-4 NB = 1.4522 1-4 EEL = 4.3607 VDWAALS = 69.3614 - EELEC = 107.1418 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 375.4654 - Density = 0.0062 - DV/DL = 11.2147 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 298.37 PRESS = 0.0 - Etot = -15497.2172 EKtot = 3527.8475 EPtot = -19025.0647 - BOND = 29.4477 ANGLE = 20.5706 DIHED = 16.9097 - 1-4 NB = 14.9928 1-4 EEL = -640.2463 VDWAALS = 2785.6923 - EELEC = -21252.4315 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.1272 - Density = 0.9922 - DV/DL = 34.7349 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 304.45 - SC_Etot= 16.3410 SC_EKtot= 6.3525 SC_EPtot = 9.9885 - SC_BOND= 2.7478 SC_ANGLE= 3.0076 SC_DIHED = 3.9612 - SC_14NB= 0.3733 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.78 PRESS = 0.0 - Etot = 77.4884 EKtot = 44.7016 EPtot = 65.1811 - BOND = 3.9138 ANGLE = 3.6192 DIHED = 3.5220 - 1-4 NB = 1.4522 1-4 EEL = 4.3607 VDWAALS = 69.3614 - EELEC = 107.1418 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 375.4654 - Density = 0.0062 - DV/DL = 11.2147 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 93.51 - SC_Etot= 3.0857 SC_EKtot= 1.9512 SC_EPtot = 2.4081 - SC_BOND= 1.4666 SC_ANGLE= 1.3388 SC_DIHED = 0.9600 - SC_14NB= 0.2512 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.78 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 34.3843 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3368 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 34.3843 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 451000 TIME(PS) = 922.000 TEMP(K) = 291.84 PRESS = 0.0 - Etot = -15501.7560 EKtot = 3444.5776 EPtot = -18946.3337 - BOND = 33.6233 ANGLE = 17.5502 DIHED = 13.0892 - 1-4 NB = 16.6013 1-4 EEL = -642.7516 VDWAALS = 2709.4102 - EELEC = -21093.8562 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59109.2775 - Density = 1.0042 - DV/DL = 49.4962 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 451000 TIME(PS) = 922.000 TEMP(K) = 291.66 PRESS = 0.0 - Etot = -15497.8322 EKtot = 3448.5015 EPtot = -18946.3337 - BOND = 33.6233 ANGLE = 17.5502 DIHED = 13.0892 - 1-4 NB = 16.6013 1-4 EEL = -642.7516 VDWAALS = 2709.4102 - EELEC = -21093.8562 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59109.2775 - Density = 1.0055 - DV/DL = 49.4962 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 202.95 - SC_Etot= 4.2347 SC_EKtot= 4.2347 SC_EPtot = 0.0000 - SC_BOND= 0.7699 SC_ANGLE= 2.3083 SC_DIHED = 2.7845 - SC_14NB= 0.4305 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 452000 TIME(PS) = 924.000 TEMP(K) = 300.07 PRESS = 0.0 - Etot = -15430.8623 EKtot = 3541.7007 EPtot = -18972.5630 - BOND = 33.7650 ANGLE = 14.2344 DIHED = 22.7353 - 1-4 NB = 14.3756 1-4 EEL = -645.6518 VDWAALS = 2733.1119 - EELEC = -21145.1334 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59985.3944 - Density = 0.9896 - DV/DL = 56.0829 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 452000 TIME(PS) = 924.000 TEMP(K) = 299.87 PRESS = 0.0 - Etot = -15426.9985 EKtot = 3545.5645 EPtot = -18972.5630 - BOND = 33.7650 ANGLE = 14.2344 DIHED = 22.7353 - 1-4 NB = 14.3756 1-4 EEL = -645.6518 VDWAALS = 2733.1119 - EELEC = -21145.1334 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59985.3944 - Density = 0.9908 - DV/DL = 56.0829 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 197.55 - SC_Etot= 4.1219 SC_EKtot= 4.1219 SC_EPtot = 0.0000 - SC_BOND= 2.4142 SC_ANGLE= 2.1276 SC_DIHED = 4.3982 - SC_14NB= 0.3050 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 453000 TIME(PS) = 926.000 TEMP(K) = 307.38 PRESS = 0.0 - Etot = -15406.4347 EKtot = 3627.9409 EPtot = -19034.3756 - BOND = 40.1737 ANGLE = 23.9036 DIHED = 17.0570 - 1-4 NB = 15.4985 1-4 EEL = -645.6823 VDWAALS = 2797.2501 - EELEC = -21282.5764 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60292.2080 - Density = 0.9845 - DV/DL = 54.7313 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 453000 TIME(PS) = 926.000 TEMP(K) = 307.06 PRESS = 0.0 - Etot = -15403.7428 EKtot = 3630.6328 EPtot = -19034.3756 - BOND = 40.1737 ANGLE = 23.9036 DIHED = 17.0570 - 1-4 NB = 15.4985 1-4 EEL = -645.6823 VDWAALS = 2797.2501 - EELEC = -21282.5764 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60292.2080 - Density = 0.9857 - DV/DL = 54.7313 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 177.92 - SC_Etot= 3.7124 SC_EKtot= 3.7124 SC_EPtot = 0.0000 - SC_BOND= 2.2530 SC_ANGLE= 3.1147 SC_DIHED = 3.2982 - SC_14NB= 0.5324 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 454000 TIME(PS) = 928.000 TEMP(K) = 306.05 PRESS = 0.0 - Etot = -15345.6593 EKtot = 3612.3228 EPtot = -18957.9821 - BOND = 30.5699 ANGLE = 25.1698 DIHED = 15.5077 - 1-4 NB = 14.0883 1-4 EEL = -640.5170 VDWAALS = 2807.0917 - EELEC = -21209.8926 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60477.3341 - Density = 0.9815 - DV/DL = 40.6362 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 454000 TIME(PS) = 928.000 TEMP(K) = 305.87 PRESS = 0.0 - Etot = -15341.4635 EKtot = 3616.5186 EPtot = -18957.9821 - BOND = 30.5699 ANGLE = 25.1698 DIHED = 15.5077 - 1-4 NB = 14.0883 1-4 EEL = -640.5170 VDWAALS = 2807.0917 - EELEC = -21209.8926 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60477.3341 - Density = 0.9827 - DV/DL = 40.6362 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 286.20 - SC_Etot= 5.9716 SC_EKtot= 5.9716 SC_EPtot = 0.0000 - SC_BOND= 2.5957 SC_ANGLE= 2.2312 SC_DIHED = 3.4116 - SC_14NB= 0.5671 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 455000 TIME(PS) = 930.000 TEMP(K) = 295.50 PRESS = 0.0 - Etot = -15499.7286 EKtot = 3487.7837 EPtot = -18987.5123 - BOND = 20.5261 ANGLE = 20.3866 DIHED = 14.0776 - 1-4 NB = 13.4999 1-4 EEL = -633.2086 VDWAALS = 2802.1075 - EELEC = -21224.9014 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59796.8323 - Density = 0.9927 - DV/DL = 29.4246 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 455000 TIME(PS) = 930.000 TEMP(K) = 295.35 PRESS = 0.0 - Etot = -15495.4000 EKtot = 3492.1123 EPtot = -18987.5123 - BOND = 20.5261 ANGLE = 20.3866 DIHED = 14.0776 - 1-4 NB = 13.4999 1-4 EEL = -633.2086 VDWAALS = 2802.1075 - EELEC = -21224.9014 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59796.8323 - Density = 0.9939 - DV/DL = 29.4246 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 238.15 - SC_Etot= 4.9691 SC_EKtot= 4.9691 SC_EPtot = 0.0000 - SC_BOND= 1.9301 SC_ANGLE= 3.3192 SC_DIHED = 4.8568 - SC_14NB= 0.5550 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 456000 TIME(PS) = 932.000 TEMP(K) = 295.30 PRESS = 0.0 - Etot = -15484.6658 EKtot = 3485.3926 EPtot = -18970.0584 - BOND = 30.9192 ANGLE = 24.7664 DIHED = 18.8462 - 1-4 NB = 16.9790 1-4 EEL = -647.9990 VDWAALS = 2767.7248 - EELEC = -21181.2950 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59624.0946 - Density = 0.9956 - DV/DL = 16.1339 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 456000 TIME(PS) = 932.000 TEMP(K) = 295.11 PRESS = 0.0 - Etot = -15480.7249 EKtot = 3489.3335 EPtot = -18970.0584 - BOND = 30.9192 ANGLE = 24.7664 DIHED = 18.8462 - 1-4 NB = 16.9790 1-4 EEL = -647.9990 VDWAALS = 2767.7248 - EELEC = -21181.2950 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59624.0946 - Density = 0.9968 - DV/DL = 16.1339 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 199.15 - SC_Etot= 4.1553 SC_EKtot= 4.1553 SC_EPtot = 0.0000 - SC_BOND= 2.4838 SC_ANGLE= 2.1020 SC_DIHED = 2.9080 - SC_14NB= 0.5790 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 457000 TIME(PS) = 934.000 TEMP(K) = 297.55 PRESS = 0.0 - Etot = -15471.5139 EKtot = 3511.9785 EPtot = -18983.4925 - BOND = 28.9613 ANGLE = 22.7966 DIHED = 13.4166 - 1-4 NB = 14.2293 1-4 EEL = -635.6371 VDWAALS = 2692.0462 - EELEC = -21119.3053 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59553.2869 - Density = 0.9967 - DV/DL = 41.0222 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 457000 TIME(PS) = 934.000 TEMP(K) = 297.84 PRESS = 0.0 - Etot = -15461.9285 EKtot = 3521.5640 EPtot = -18983.4925 - BOND = 28.9613 ANGLE = 22.7966 DIHED = 13.4166 - 1-4 NB = 14.2293 1-4 EEL = -635.6371 VDWAALS = 2692.0462 - EELEC = -21119.3053 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59553.2869 - Density = 0.9980 - DV/DL = 41.0222 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 485.81 - SC_Etot= 10.1367 SC_EKtot= 10.1367 SC_EPtot = 0.0000 - SC_BOND= 5.6478 SC_ANGLE= 1.4998 SC_DIHED = 3.8314 - SC_14NB= 0.4527 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 458000 TIME(PS) = 936.000 TEMP(K) = 301.34 PRESS = 0.0 - Etot = -15462.0164 EKtot = 3556.6733 EPtot = -19018.6898 - BOND = 33.6919 ANGLE = 18.3747 DIHED = 14.2236 - 1-4 NB = 15.0613 1-4 EEL = -633.6150 VDWAALS = 2763.1388 - EELEC = -21229.5651 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60491.4196 - Density = 0.9813 - DV/DL = 47.4487 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 458000 TIME(PS) = 936.000 TEMP(K) = 301.22 PRESS = 0.0 - Etot = -15457.1832 EKtot = 3561.5066 EPtot = -19018.6898 - BOND = 33.6919 ANGLE = 18.3747 DIHED = 14.2236 - 1-4 NB = 15.0613 1-4 EEL = -633.6150 VDWAALS = 2763.1388 - EELEC = -21229.5651 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60491.4196 - Density = 0.9825 - DV/DL = 47.4487 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 250.85 - SC_Etot= 5.2341 SC_EKtot= 5.2341 SC_EPtot = 0.0000 - SC_BOND= 1.4586 SC_ANGLE= 1.7960 SC_DIHED = 3.7156 - SC_14NB= 0.2967 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 459000 TIME(PS) = 938.000 TEMP(K) = 299.01 PRESS = 0.0 - Etot = -15606.0835 EKtot = 3529.1775 EPtot = -19135.2610 - BOND = 34.1593 ANGLE = 30.2205 DIHED = 16.0534 - 1-4 NB = 13.7638 1-4 EEL = -642.9347 VDWAALS = 2911.7709 - EELEC = -21498.2941 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59872.7250 - Density = 0.9914 - DV/DL = 33.1230 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 459000 TIME(PS) = 938.000 TEMP(K) = 299.14 PRESS = 0.0 - Etot = -15598.2578 EKtot = 3537.0032 EPtot = -19135.2610 - BOND = 34.1593 ANGLE = 30.2205 DIHED = 16.0534 - 1-4 NB = 13.7638 1-4 EEL = -642.9347 VDWAALS = 2911.7709 - EELEC = -21498.2941 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59872.7250 - Density = 0.9927 - DV/DL = 33.1230 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 385.57 - SC_Etot= 8.0450 SC_EKtot= 8.0450 SC_EPtot = 0.0000 - SC_BOND= 0.8519 SC_ANGLE= 4.5801 SC_DIHED = 4.0934 - SC_14NB= 0.1915 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 460000 TIME(PS) = 940.000 TEMP(K) = 300.17 PRESS = 0.0 - Etot = -15459.7811 EKtot = 3542.8674 EPtot = -19002.6485 - BOND = 27.8399 ANGLE = 25.3457 DIHED = 13.7678 - 1-4 NB = 14.3273 1-4 EEL = -640.1368 VDWAALS = 2779.5809 - EELEC = -21223.3734 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59983.8298 - Density = 0.9896 - DV/DL = 29.6789 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 460000 TIME(PS) = 940.000 TEMP(K) = 300.19 PRESS = 0.0 - Etot = -15453.2496 EKtot = 3549.3989 EPtot = -19002.6485 - BOND = 27.8399 ANGLE = 25.3457 DIHED = 13.7678 - 1-4 NB = 14.3273 1-4 EEL = -640.1368 VDWAALS = 2779.5809 - EELEC = -21223.3734 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59983.8298 - Density = 0.9908 - DV/DL = 29.6789 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 325.13 - SC_Etot= 6.7841 SC_EKtot= 6.7841 SC_EPtot = 0.0000 - SC_BOND= 0.9574 SC_ANGLE= 1.0893 SC_DIHED = 5.6441 - SC_14NB= 0.8726 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 461000 TIME(PS) = 942.000 TEMP(K) = 303.00 PRESS = 0.0 - Etot = -15386.0852 EKtot = 3576.2695 EPtot = -18962.3547 - BOND = 30.2308 ANGLE = 22.3561 DIHED = 15.3087 - 1-4 NB = 14.2862 1-4 EEL = -627.9640 VDWAALS = 2765.3161 - EELEC = -21181.8886 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60200.2131 - Density = 0.9860 - DV/DL = 36.1103 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 461000 TIME(PS) = 942.000 TEMP(K) = 302.99 PRESS = 0.0 - Etot = -15379.8103 EKtot = 3582.5444 EPtot = -18962.3547 - BOND = 30.2308 ANGLE = 22.3561 DIHED = 15.3087 - 1-4 NB = 14.2862 1-4 EEL = -627.9640 VDWAALS = 2765.3161 - EELEC = -21181.8886 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60200.2131 - Density = 0.9873 - DV/DL = 36.1103 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 305.39 - SC_Etot= 6.3722 SC_EKtot= 6.3722 SC_EPtot = 0.0000 - SC_BOND= 5.6624 SC_ANGLE= 2.4940 SC_DIHED = 4.8648 - SC_14NB= 0.7536 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 462000 TIME(PS) = 944.000 TEMP(K) = 299.97 PRESS = 0.0 - Etot = -15600.1915 EKtot = 3540.4839 EPtot = -19140.6754 - BOND = 31.1858 ANGLE = 26.9600 DIHED = 13.7271 - 1-4 NB = 17.0123 1-4 EEL = -641.8883 VDWAALS = 2766.7308 - EELEC = -21354.4030 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59774.1076 - Density = 0.9931 - DV/DL = 37.5634 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 462000 TIME(PS) = 944.000 TEMP(K) = 299.83 PRESS = 0.0 - Etot = -15595.5045 EKtot = 3545.1709 EPtot = -19140.6754 - BOND = 31.1858 ANGLE = 26.9600 DIHED = 13.7271 - 1-4 NB = 17.0123 1-4 EEL = -641.8883 VDWAALS = 2766.7308 - EELEC = -21354.4030 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59774.1076 - Density = 0.9943 - DV/DL = 37.5634 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 239.30 - SC_Etot= 4.9932 SC_EKtot= 4.9932 SC_EPtot = 0.0000 - SC_BOND= 1.4182 SC_ANGLE= 5.4197 SC_DIHED = 3.8890 - SC_14NB= 0.0900 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 463000 TIME(PS) = 946.000 TEMP(K) = 299.72 PRESS = 0.0 - Etot = -15484.3548 EKtot = 3537.5593 EPtot = -19021.9141 - BOND = 26.4395 ANGLE = 19.6485 DIHED = 20.3939 - 1-4 NB = 13.3105 1-4 EEL = -640.8222 VDWAALS = 2792.9906 - EELEC = -21253.8748 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60453.1896 - Density = 0.9819 - DV/DL = 21.7201 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 463000 TIME(PS) = 946.000 TEMP(K) = 299.58 PRESS = 0.0 - Etot = -15479.6941 EKtot = 3542.2200 EPtot = -19021.9141 - BOND = 26.4395 ANGLE = 19.6485 DIHED = 20.3939 - 1-4 NB = 13.3105 1-4 EEL = -640.8222 VDWAALS = 2792.9906 - EELEC = -21253.8748 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60453.1896 - Density = 0.9831 - DV/DL = 21.7201 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 248.99 - SC_Etot= 5.1953 SC_EKtot= 5.1953 SC_EPtot = 0.0000 - SC_BOND= 3.0818 SC_ANGLE= 8.4032 SC_DIHED = 4.1989 - SC_14NB= 0.2757 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 464000 TIME(PS) = 948.000 TEMP(K) = 297.70 PRESS = 0.0 - Etot = -15440.8992 EKtot = 3513.6768 EPtot = -18954.5760 - BOND = 31.2841 ANGLE = 21.3626 DIHED = 18.6502 - 1-4 NB = 12.6624 1-4 EEL = -639.7941 VDWAALS = 2742.9701 - EELEC = -21141.7114 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60487.1436 - Density = 0.9814 - DV/DL = 32.9169 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 464000 TIME(PS) = 948.000 TEMP(K) = 297.73 PRESS = 0.0 - Etot = -15434.2356 EKtot = 3520.3403 EPtot = -18954.5760 - BOND = 31.2841 ANGLE = 21.3626 DIHED = 18.6502 - 1-4 NB = 12.6624 1-4 EEL = -639.7941 VDWAALS = 2742.9701 - EELEC = -21141.7114 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60487.1436 - Density = 0.9826 - DV/DL = 32.9169 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 390.14 - SC_Etot= 8.1405 SC_EKtot= 8.1405 SC_EPtot = 0.0000 - SC_BOND= 1.8963 SC_ANGLE= 2.9414 SC_DIHED = 3.3577 - SC_14NB= 0.1819 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 465000 TIME(PS) = 950.000 TEMP(K) = 301.26 PRESS = 0.0 - Etot = -15458.8168 EKtot = 3555.7527 EPtot = -19014.5694 - BOND = 32.0931 ANGLE = 17.7851 DIHED = 15.6554 - 1-4 NB = 13.6981 1-4 EEL = -636.6718 VDWAALS = 2870.4056 - EELEC = -21327.5350 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59899.9051 - Density = 0.9910 - DV/DL = 26.4818 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 465000 TIME(PS) = 950.000 TEMP(K) = 301.33 PRESS = 0.0 - Etot = -15451.7149 EKtot = 3562.8545 EPtot = -19014.5694 - BOND = 32.0931 ANGLE = 17.7851 DIHED = 15.6554 - 1-4 NB = 13.6981 1-4 EEL = -636.6718 VDWAALS = 2870.4056 - EELEC = -21327.5350 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59899.9051 - Density = 0.9922 - DV/DL = 26.4818 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 350.69 - SC_Etot= 7.3173 SC_EKtot= 7.3173 SC_EPtot = 0.0000 - SC_BOND= 2.1350 SC_ANGLE= 1.0351 SC_DIHED = 3.3742 - SC_14NB= 0.2223 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 466000 TIME(PS) = 952.000 TEMP(K) = 291.49 PRESS = 0.0 - Etot = -15679.5985 EKtot = 3440.3938 EPtot = -19119.9923 - BOND = 30.9794 ANGLE = 16.7906 DIHED = 16.2926 - 1-4 NB = 17.9034 1-4 EEL = -640.6282 VDWAALS = 2863.1233 - EELEC = -21424.4533 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59552.5309 - Density = 0.9968 - DV/DL = 28.0473 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 466000 TIME(PS) = 952.000 TEMP(K) = 291.59 PRESS = 0.0 - Etot = -15672.3144 EKtot = 3447.6780 EPtot = -19119.9923 - BOND = 30.9794 ANGLE = 16.7906 DIHED = 16.2926 - 1-4 NB = 17.9034 1-4 EEL = -640.6282 VDWAALS = 2863.1233 - EELEC = -21424.4533 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59552.5309 - Density = 0.9980 - DV/DL = 28.0473 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 354.23 - SC_Etot= 7.3912 SC_EKtot= 7.3912 SC_EPtot = 0.0000 - SC_BOND= 4.9884 SC_ANGLE= 4.0186 SC_DIHED = 3.4707 - SC_14NB= 0.0309 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 467000 TIME(PS) = 954.000 TEMP(K) = 295.72 PRESS = 0.0 - Etot = -15654.0196 EKtot = 3490.3223 EPtot = -19144.3418 - BOND = 33.7748 ANGLE = 13.0110 DIHED = 15.5736 - 1-4 NB = 15.8103 1-4 EEL = -643.2278 VDWAALS = 2803.3809 - EELEC = -21382.6646 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59923.7769 - Density = 0.9906 - DV/DL = 20.4949 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 467000 TIME(PS) = 954.000 TEMP(K) = 295.77 PRESS = 0.0 - Etot = -15647.2005 EKtot = 3497.1414 EPtot = -19144.3418 - BOND = 33.7748 ANGLE = 13.0110 DIHED = 15.5736 - 1-4 NB = 15.8103 1-4 EEL = -643.2278 VDWAALS = 2803.3809 - EELEC = -21382.6646 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59923.7769 - Density = 0.9918 - DV/DL = 20.4949 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 337.09 - SC_Etot= 7.0335 SC_EKtot= 7.0335 SC_EPtot = 0.0000 - SC_BOND= 1.2985 SC_ANGLE= 3.2234 SC_DIHED = 3.1302 - SC_14NB= 0.3582 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 468000 TIME(PS) = 956.000 TEMP(K) = 293.98 PRESS = 0.0 - Etot = -15576.6450 EKtot = 3469.8821 EPtot = -19046.5271 - BOND = 33.7824 ANGLE = 16.5738 DIHED = 10.8803 - 1-4 NB = 13.7371 1-4 EEL = -635.8161 VDWAALS = 2723.0984 - EELEC = -21208.7831 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59378.5732 - Density = 0.9997 - DV/DL = 42.8427 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 468000 TIME(PS) = 956.000 TEMP(K) = 294.07 PRESS = 0.0 - Etot = -15569.4970 EKtot = 3477.0300 EPtot = -19046.5271 - BOND = 33.7824 ANGLE = 16.5738 DIHED = 10.8803 - 1-4 NB = 13.7371 1-4 EEL = -635.8161 VDWAALS = 2723.0984 - EELEC = -21208.7831 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59378.5732 - Density = 1.0009 - DV/DL = 42.8427 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 345.02 - SC_Etot= 7.1990 SC_EKtot= 7.1990 SC_EPtot = 0.0000 - SC_BOND= 3.7364 SC_ANGLE= 4.9863 SC_DIHED = 3.7839 - SC_14NB= -0.0400 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 469000 TIME(PS) = 958.000 TEMP(K) = 297.12 PRESS = 0.0 - Etot = -15579.1908 EKtot = 3506.8564 EPtot = -19086.0472 - BOND = 29.5445 ANGLE = 21.7047 DIHED = 12.8684 - 1-4 NB = 12.3483 1-4 EEL = -637.1372 VDWAALS = 2777.9406 - EELEC = -21303.3165 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59861.3537 - Density = 0.9916 - DV/DL = 32.4226 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 469000 TIME(PS) = 958.000 TEMP(K) = 296.98 PRESS = 0.0 - Etot = -15574.5931 EKtot = 3511.4541 EPtot = -19086.0472 - BOND = 29.5445 ANGLE = 21.7047 DIHED = 12.8684 - 1-4 NB = 12.3483 1-4 EEL = -637.1372 VDWAALS = 2777.9406 - EELEC = -21303.3165 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59861.3537 - Density = 0.9928 - DV/DL = 32.4226 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 246.32 - SC_Etot= 5.1397 SC_EKtot= 5.1397 SC_EPtot = 0.0000 - SC_BOND= 1.9657 SC_ANGLE= 3.5139 SC_DIHED = 5.9768 - SC_14NB= 1.1909 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 470000 TIME(PS) = 960.000 TEMP(K) = 295.41 PRESS = 0.0 - Etot = -15561.1622 EKtot = 3486.6855 EPtot = -19047.8478 - BOND = 25.1611 ANGLE = 24.6240 DIHED = 16.5011 - 1-4 NB = 13.8450 1-4 EEL = -635.7281 VDWAALS = 2678.3290 - EELEC = -21170.5799 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59835.0132 - Density = 0.9921 - DV/DL = 47.0471 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 470000 TIME(PS) = 960.000 TEMP(K) = 295.07 PRESS = 0.0 - Etot = -15559.0455 EKtot = 3488.8022 EPtot = -19047.8478 - BOND = 25.1611 ANGLE = 24.6240 DIHED = 16.5011 - 1-4 NB = 13.8450 1-4 EEL = -635.7281 VDWAALS = 2678.3290 - EELEC = -21170.5799 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59835.0132 - Density = 0.9933 - DV/DL = 47.0471 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 184.84 - SC_Etot= 3.8567 SC_EKtot= 3.8567 SC_EPtot = 0.0000 - SC_BOND= 3.1290 SC_ANGLE= 1.1386 SC_DIHED = 3.8388 - SC_14NB= 0.3510 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 471000 TIME(PS) = 962.000 TEMP(K) = 296.94 PRESS = 0.0 - Etot = -15387.1320 EKtot = 3504.7825 EPtot = -18891.9144 - BOND = 27.1590 ANGLE = 17.6387 DIHED = 11.0796 - 1-4 NB = 12.9210 1-4 EEL = -641.7291 VDWAALS = 2678.6038 - EELEC = -20997.5874 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60317.6062 - Density = 0.9841 - DV/DL = 33.2630 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 471000 TIME(PS) = 962.000 TEMP(K) = 296.96 PRESS = 0.0 - Etot = -15380.6815 EKtot = 3511.2329 EPtot = -18891.9144 - BOND = 27.1590 ANGLE = 17.6387 DIHED = 11.0796 - 1-4 NB = 12.9210 1-4 EEL = -641.7291 VDWAALS = 2678.6038 - EELEC = -20997.5874 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60317.6062 - Density = 0.9853 - DV/DL = 33.2630 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 315.66 - SC_Etot= 6.5863 SC_EKtot= 6.5863 SC_EPtot = 0.0000 - SC_BOND= 1.2523 SC_ANGLE= 3.3294 SC_DIHED = 2.9327 - SC_14NB= 0.5156 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 472000 TIME(PS) = 964.000 TEMP(K) = 292.30 PRESS = 0.0 - Etot = -15622.2571 EKtot = 3449.9478 EPtot = -19072.2048 - BOND = 26.1315 ANGLE = 20.1680 DIHED = 12.4800 - 1-4 NB = 17.0161 1-4 EEL = -639.6266 VDWAALS = 2835.6172 - EELEC = -21343.9909 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60727.4631 - Density = 0.9775 - DV/DL = 44.6002 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 472000 TIME(PS) = 964.000 TEMP(K) = 292.61 PRESS = 0.0 - Etot = -15612.4924 EKtot = 3459.7124 EPtot = -19072.2048 - BOND = 26.1315 ANGLE = 20.1680 DIHED = 12.4800 - 1-4 NB = 17.0161 1-4 EEL = -639.6266 VDWAALS = 2835.6172 - EELEC = -21343.9909 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60727.4631 - Density = 0.9787 - DV/DL = 44.6002 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 487.91 - SC_Etot= 10.1805 SC_EKtot= 10.1805 SC_EPtot = 0.0000 - SC_BOND= 2.3414 SC_ANGLE= 4.8155 SC_DIHED = 2.7868 - SC_14NB= 0.8632 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 473000 TIME(PS) = 966.000 TEMP(K) = 294.37 PRESS = 0.0 - Etot = -15591.2959 EKtot = 3474.4412 EPtot = -19065.7371 - BOND = 31.0441 ANGLE = 17.6744 DIHED = 16.8265 - 1-4 NB = 12.2805 1-4 EEL = -643.6499 VDWAALS = 2760.4643 - EELEC = -21260.3769 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60729.6428 - Density = 0.9774 - DV/DL = 41.1585 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 473000 TIME(PS) = 966.000 TEMP(K) = 294.30 PRESS = 0.0 - Etot = -15586.0034 EKtot = 3479.7336 EPtot = -19065.7371 - BOND = 31.0441 ANGLE = 17.6744 DIHED = 16.8265 - 1-4 NB = 12.2805 1-4 EEL = -643.6499 VDWAALS = 2760.4643 - EELEC = -21260.3769 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60729.6428 - Density = 0.9786 - DV/DL = 41.1585 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 278.41 - SC_Etot= 5.8091 SC_EKtot= 5.8091 SC_EPtot = 0.0000 - SC_BOND= 1.7339 SC_ANGLE= 1.7351 SC_DIHED = 3.2412 - SC_14NB= 0.2932 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 474000 TIME(PS) = 968.000 TEMP(K) = 298.17 PRESS = 0.0 - Etot = -15510.9002 EKtot = 3519.2314 EPtot = -19030.1317 - BOND = 26.3040 ANGLE = 16.1188 DIHED = 16.9927 - 1-4 NB = 15.1135 1-4 EEL = -637.4020 VDWAALS = 2880.7241 - EELEC = -21347.9828 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60751.2005 - Density = 0.9771 - DV/DL = 36.4113 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 474000 TIME(PS) = 968.000 TEMP(K) = 297.94 PRESS = 0.0 - Etot = -15507.3909 EKtot = 3522.7407 EPtot = -19030.1317 - BOND = 26.3040 ANGLE = 16.1188 DIHED = 16.9927 - 1-4 NB = 15.1135 1-4 EEL = -637.4020 VDWAALS = 2880.7241 - EELEC = -21347.9828 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60751.2005 - Density = 0.9783 - DV/DL = 36.4113 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 246.46 - SC_Etot= 5.1425 SC_EKtot= 5.1425 SC_EPtot = 0.0000 - SC_BOND= 0.8544 SC_ANGLE= 1.5093 SC_DIHED = 2.9445 - SC_14NB= 0.3460 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 475000 TIME(PS) = 970.000 TEMP(K) = 299.38 PRESS = 0.0 - Etot = -15465.5411 EKtot = 3533.5938 EPtot = -18999.1349 - BOND = 25.4009 ANGLE = 17.5375 DIHED = 15.4493 - 1-4 NB = 14.1010 1-4 EEL = -635.0942 VDWAALS = 2838.7946 - EELEC = -21275.3240 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59918.7823 - Density = 0.9907 - DV/DL = 35.9654 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 475000 TIME(PS) = 970.000 TEMP(K) = 299.24 PRESS = 0.0 - Etot = -15460.9986 EKtot = 3538.1362 EPtot = -18999.1349 - BOND = 25.4009 ANGLE = 17.5375 DIHED = 15.4493 - 1-4 NB = 14.1010 1-4 EEL = -635.0942 VDWAALS = 2838.7946 - EELEC = -21275.3240 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59918.7823 - Density = 0.9919 - DV/DL = 35.9654 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 227.74 - SC_Etot= 4.7518 SC_EKtot= 4.7518 SC_EPtot = 0.0000 - SC_BOND= 2.2705 SC_ANGLE= 4.2831 SC_DIHED = 5.1777 - SC_14NB= 0.4531 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 476000 TIME(PS) = 972.000 TEMP(K) = 301.71 PRESS = 0.0 - Etot = -15390.3894 EKtot = 3561.0068 EPtot = -18951.3962 - BOND = 35.3759 ANGLE = 17.8113 DIHED = 19.3354 - 1-4 NB = 14.7601 1-4 EEL = -644.1516 VDWAALS = 2698.9903 - EELEC = -21093.5178 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59564.2325 - Density = 0.9966 - DV/DL = 14.1389 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 476000 TIME(PS) = 972.000 TEMP(K) = 301.57 PRESS = 0.0 - Etot = -15385.7065 EKtot = 3565.6897 EPtot = -18951.3962 - BOND = 35.3759 ANGLE = 17.8113 DIHED = 19.3354 - 1-4 NB = 14.7601 1-4 EEL = -644.1516 VDWAALS = 2698.9903 - EELEC = -21093.5178 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59564.2325 - Density = 0.9978 - DV/DL = 14.1389 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 252.52 - SC_Etot= 5.2689 SC_EKtot= 5.2689 SC_EPtot = 0.0000 - SC_BOND= 4.1636 SC_ANGLE= 1.3622 SC_DIHED = 3.6167 - SC_14NB= 0.2227 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 477000 TIME(PS) = 974.000 TEMP(K) = 299.36 PRESS = 0.0 - Etot = -15492.1284 EKtot = 3533.3528 EPtot = -19025.4812 - BOND = 30.1037 ANGLE = 19.3845 DIHED = 19.2194 - 1-4 NB = 16.8830 1-4 EEL = -647.9824 VDWAALS = 2699.4038 - EELEC = -21162.4933 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59664.3699 - Density = 0.9949 - DV/DL = 47.6535 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 477000 TIME(PS) = 974.000 TEMP(K) = 299.25 PRESS = 0.0 - Etot = -15487.1833 EKtot = 3538.2979 EPtot = -19025.4812 - BOND = 30.1037 ANGLE = 19.3845 DIHED = 19.2194 - 1-4 NB = 16.8830 1-4 EEL = -647.9824 VDWAALS = 2699.4038 - EELEC = -21162.4933 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59664.3699 - Density = 0.9961 - DV/DL = 47.6535 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 287.00 - SC_Etot= 5.9884 SC_EKtot= 5.9884 SC_EPtot = 0.0000 - SC_BOND= 6.1536 SC_ANGLE= 4.1525 SC_DIHED = 5.5141 - SC_14NB= 1.6573 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 478000 TIME(PS) = 976.000 TEMP(K) = 299.70 PRESS = 0.0 - Etot = -15477.8981 EKtot = 3537.3833 EPtot = -19015.2814 - BOND = 34.2405 ANGLE = 19.9617 DIHED = 10.8537 - 1-4 NB = 14.9367 1-4 EEL = -640.5612 VDWAALS = 2836.5698 - EELEC = -21291.2825 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60048.6544 - Density = 0.9885 - DV/DL = 34.9518 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 478000 TIME(PS) = 976.000 TEMP(K) = 299.92 PRESS = 0.0 - Etot = -15469.1398 EKtot = 3546.1416 EPtot = -19015.2814 - BOND = 34.2405 ANGLE = 19.9617 DIHED = 10.8537 - 1-4 NB = 14.9367 1-4 EEL = -640.5612 VDWAALS = 2836.5698 - EELEC = -21291.2825 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60048.6544 - Density = 0.9897 - DV/DL = 34.9518 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 423.96 - SC_Etot= 8.8461 SC_EKtot= 8.8461 SC_EPtot = 0.0000 - SC_BOND= 1.4117 SC_ANGLE= 3.9304 SC_DIHED = 3.8292 - SC_14NB= 0.4027 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 479000 TIME(PS) = 978.000 TEMP(K) = 296.88 PRESS = 0.0 - Etot = -15418.5523 EKtot = 3504.0952 EPtot = -18922.6475 - BOND = 28.8017 ANGLE = 26.4087 DIHED = 14.9743 - 1-4 NB = 15.6856 1-4 EEL = -633.2840 VDWAALS = 2683.8678 - EELEC = -21059.1016 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60460.7145 - Density = 0.9818 - DV/DL = 14.8121 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 479000 TIME(PS) = 978.000 TEMP(K) = 296.98 PRESS = 0.0 - Etot = -15411.2334 EKtot = 3511.4141 EPtot = -18922.6475 - BOND = 28.8017 ANGLE = 26.4087 DIHED = 14.9743 - 1-4 NB = 15.6856 1-4 EEL = -633.2840 VDWAALS = 2683.8678 - EELEC = -21059.1016 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60460.7145 - Density = 0.9830 - DV/DL = 14.8121 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 374.00 - SC_Etot= 7.8037 SC_EKtot= 7.8037 SC_EPtot = 0.0000 - SC_BOND= 3.8201 SC_ANGLE= 1.3677 SC_DIHED = 3.3277 - SC_14NB= 0.4804 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 480000 TIME(PS) = 980.000 TEMP(K) = 296.16 PRESS = 0.0 - Etot = -15527.9606 EKtot = 3495.5752 EPtot = -19023.5358 - BOND = 32.5448 ANGLE = 18.6242 DIHED = 12.7339 - 1-4 NB = 14.6499 1-4 EEL = -645.9905 VDWAALS = 2689.0931 - EELEC = -21145.1912 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60302.8961 - Density = 0.9844 - DV/DL = 50.4514 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 480000 TIME(PS) = 980.000 TEMP(K) = 296.04 PRESS = 0.0 - Etot = -15523.2121 EKtot = 3500.3237 EPtot = -19023.5358 - BOND = 32.5448 ANGLE = 18.6242 DIHED = 12.7339 - 1-4 NB = 14.6499 1-4 EEL = -645.9905 VDWAALS = 2689.0931 - EELEC = -21145.1912 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60302.8961 - Density = 0.9856 - DV/DL = 50.4514 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 276.49 - SC_Etot= 5.7691 SC_EKtot= 5.7691 SC_EPtot = 0.0000 - SC_BOND= 2.7384 SC_ANGLE= 2.4025 SC_DIHED = 3.4166 - SC_14NB= 0.3976 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 481000 TIME(PS) = 982.000 TEMP(K) = 293.38 PRESS = 0.0 - Etot = -15478.1614 EKtot = 3462.7788 EPtot = -18940.9402 - BOND = 29.1649 ANGLE = 27.9947 DIHED = 10.6013 - 1-4 NB = 13.2329 1-4 EEL = -632.4191 VDWAALS = 2907.3068 - EELEC = -21296.8217 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60059.0868 - Density = 0.9884 - DV/DL = 17.5447 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 481000 TIME(PS) = 982.000 TEMP(K) = 293.36 PRESS = 0.0 - Etot = -15472.2764 EKtot = 3468.6638 EPtot = -18940.9402 - BOND = 29.1649 ANGLE = 27.9947 DIHED = 10.6013 - 1-4 NB = 13.2329 1-4 EEL = -632.4191 VDWAALS = 2907.3068 - EELEC = -21296.8217 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60059.0868 - Density = 0.9896 - DV/DL = 17.5447 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 284.54 - SC_Etot= 5.9370 SC_EKtot= 5.9370 SC_EPtot = 0.0000 - SC_BOND= 1.4511 SC_ANGLE= 2.0157 SC_DIHED = 3.5101 - SC_14NB= 0.2256 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 482000 TIME(PS) = 984.000 TEMP(K) = 294.33 PRESS = 0.0 - Etot = -15548.7527 EKtot = 3473.9023 EPtot = -19022.6550 - BOND = 22.7691 ANGLE = 20.0268 DIHED = 18.1713 - 1-4 NB = 12.6245 1-4 EEL = -639.3422 VDWAALS = 2681.9417 - EELEC = -21138.8463 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60014.2629 - Density = 0.9891 - DV/DL = 55.9184 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 482000 TIME(PS) = 984.000 TEMP(K) = 294.32 PRESS = 0.0 - Etot = -15542.7351 EKtot = 3479.9199 EPtot = -19022.6550 - BOND = 22.7691 ANGLE = 20.0268 DIHED = 18.1713 - 1-4 NB = 12.6245 1-4 EEL = -639.3422 VDWAALS = 2681.9417 - EELEC = -21138.8463 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60014.2629 - Density = 0.9903 - DV/DL = 55.9184 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 298.81 - SC_Etot= 6.2348 SC_EKtot= 6.2348 SC_EPtot = 0.0000 - SC_BOND= 2.6349 SC_ANGLE= 1.3219 SC_DIHED = 3.3163 - SC_14NB= 0.1944 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 483000 TIME(PS) = 986.000 TEMP(K) = 296.47 PRESS = 0.0 - Etot = -15455.0900 EKtot = 3499.2029 EPtot = -18954.2929 - BOND = 27.1627 ANGLE = 20.5638 DIHED = 20.4701 - 1-4 NB = 14.3064 1-4 EEL = -633.6930 VDWAALS = 2851.6472 - EELEC = -21254.7502 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60141.1594 - Density = 0.9870 - DV/DL = 31.3167 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 483000 TIME(PS) = 986.000 TEMP(K) = 296.41 PRESS = 0.0 - Etot = -15449.6276 EKtot = 3504.6653 EPtot = -18954.2929 - BOND = 27.1627 ANGLE = 20.5638 DIHED = 20.4701 - 1-4 NB = 14.3064 1-4 EEL = -633.6930 VDWAALS = 2851.6472 - EELEC = -21254.7502 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60141.1594 - Density = 0.9882 - DV/DL = 31.3167 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 363.28 - SC_Etot= 7.5800 SC_EKtot= 7.5800 SC_EPtot = 0.0000 - SC_BOND= 3.1898 SC_ANGLE= 4.6514 SC_DIHED = 3.4900 - SC_14NB= 0.3081 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 484000 TIME(PS) = 988.000 TEMP(K) = 295.73 PRESS = 0.0 - Etot = -15551.9762 EKtot = 3490.4875 EPtot = -19042.4638 - BOND = 24.6614 ANGLE = 17.5045 DIHED = 7.7042 - 1-4 NB = 16.5830 1-4 EEL = -642.1851 VDWAALS = 2738.1725 - EELEC = -21204.9043 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59523.1081 - Density = 0.9973 - DV/DL = 42.7885 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 484000 TIME(PS) = 988.000 TEMP(K) = 295.77 PRESS = 0.0 - Etot = -15545.3332 EKtot = 3497.1306 EPtot = -19042.4638 - BOND = 24.6614 ANGLE = 17.5045 DIHED = 7.7042 - 1-4 NB = 16.5830 1-4 EEL = -642.1851 VDWAALS = 2738.1725 - EELEC = -21204.9043 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59523.1081 - Density = 0.9985 - DV/DL = 42.7885 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 331.96 - SC_Etot= 6.9264 SC_EKtot= 6.9264 SC_EPtot = 0.0000 - SC_BOND= 3.5533 SC_ANGLE= 2.0448 SC_DIHED = 3.3972 - SC_14NB= 0.1744 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 485000 TIME(PS) = 990.000 TEMP(K) = 302.25 PRESS = 0.0 - Etot = -15448.8650 EKtot = 3567.4370 EPtot = -19016.3020 - BOND = 28.3693 ANGLE = 17.4824 DIHED = 16.1941 - 1-4 NB = 16.0742 1-4 EEL = -640.3043 VDWAALS = 2756.3213 - EELEC = -21210.4390 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60219.8978 - Density = 0.9857 - DV/DL = 70.3811 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 485000 TIME(PS) = 990.000 TEMP(K) = 301.95 PRESS = 0.0 - Etot = -15446.1600 EKtot = 3570.1421 EPtot = -19016.3020 - BOND = 28.3693 ANGLE = 17.4824 DIHED = 16.1941 - 1-4 NB = 16.0742 1-4 EEL = -640.3043 VDWAALS = 2756.3213 - EELEC = -21210.4390 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60219.8978 - Density = 0.9869 - DV/DL = 70.3811 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 140.05 - SC_Etot= 2.9223 SC_EKtot= 2.9223 SC_EPtot = 0.0000 - SC_BOND= 4.6598 SC_ANGLE= 4.4056 SC_DIHED = 3.3798 - SC_14NB= 0.1521 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 486000 TIME(PS) = 992.000 TEMP(K) = 296.83 PRESS = 0.0 - Etot = -15581.6545 EKtot = 3503.4224 EPtot = -19085.0768 - BOND = 24.5327 ANGLE = 21.8971 DIHED = 16.5900 - 1-4 NB = 16.5738 1-4 EEL = -645.9427 VDWAALS = 2862.1109 - EELEC = -21380.8386 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59341.4160 - Density = 1.0003 - DV/DL = 28.5218 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 486000 TIME(PS) = 992.000 TEMP(K) = 296.90 PRESS = 0.0 - Etot = -15574.6188 EKtot = 3510.4580 EPtot = -19085.0768 - BOND = 24.5327 ANGLE = 21.8971 DIHED = 16.5900 - 1-4 NB = 16.5738 1-4 EEL = -645.9427 VDWAALS = 2862.1109 - EELEC = -21380.8386 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59341.4160 - Density = 1.0015 - DV/DL = 28.5218 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 365.04 - SC_Etot= 7.6167 SC_EKtot= 7.6167 SC_EPtot = 0.0000 - SC_BOND= 1.3204 SC_ANGLE= 1.9205 SC_DIHED = 3.3384 - SC_14NB= 0.3518 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 487000 TIME(PS) = 994.000 TEMP(K) = 304.69 PRESS = 0.0 - Etot = -15431.8934 EKtot = 3596.2798 EPtot = -19028.1732 - BOND = 31.0028 ANGLE = 15.9713 DIHED = 12.6289 - 1-4 NB = 15.1124 1-4 EEL = -640.3389 VDWAALS = 2756.4946 - EELEC = -21219.0443 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59579.7549 - Density = 0.9963 - DV/DL = 39.7820 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 487000 TIME(PS) = 994.000 TEMP(K) = 304.46 PRESS = 0.0 - Etot = -15428.2469 EKtot = 3599.9263 EPtot = -19028.1732 - BOND = 31.0028 ANGLE = 15.9713 DIHED = 12.6289 - 1-4 NB = 15.1124 1-4 EEL = -640.3389 VDWAALS = 2756.4946 - EELEC = -21219.0443 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59579.7549 - Density = 0.9975 - DV/DL = 39.7820 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 209.39 - SC_Etot= 4.3691 SC_EKtot= 4.3691 SC_EPtot = 0.0000 - SC_BOND= 3.1000 SC_ANGLE= 4.5841 SC_DIHED = 4.9065 - SC_14NB= 0.4782 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 488000 TIME(PS) = 996.000 TEMP(K) = 294.81 PRESS = 0.0 - Etot = -15535.9991 EKtot = 3479.6504 EPtot = -19015.6495 - BOND = 30.1449 ANGLE = 19.6382 DIHED = 12.3123 - 1-4 NB = 14.8413 1-4 EEL = -635.6482 VDWAALS = 2593.7058 - EELEC = -21050.6437 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60318.9866 - Density = 0.9841 - DV/DL = 46.6862 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 488000 TIME(PS) = 996.000 TEMP(K) = 294.77 PRESS = 0.0 - Etot = -15530.3228 EKtot = 3485.3267 EPtot = -19015.6495 - BOND = 30.1449 ANGLE = 19.6382 DIHED = 12.3123 - 1-4 NB = 14.8413 1-4 EEL = -635.6482 VDWAALS = 2593.7058 - EELEC = -21050.6437 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60318.9866 - Density = 0.9853 - DV/DL = 46.6862 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 360.92 - SC_Etot= 7.5308 SC_EKtot= 7.5308 SC_EPtot = 0.0000 - SC_BOND= 1.5052 SC_ANGLE= 2.5028 SC_DIHED = 5.8352 - SC_14NB= 0.3483 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 489000 TIME(PS) = 998.000 TEMP(K) = 300.27 PRESS = 0.0 - Etot = -15532.4622 EKtot = 3544.0742 EPtot = -19076.5364 - BOND = 24.6549 ANGLE = 22.8913 DIHED = 14.2699 - 1-4 NB = 14.2610 1-4 EEL = -641.5666 VDWAALS = 2765.4873 - EELEC = -21276.5343 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.3574 - Density = 0.9911 - DV/DL = 43.4063 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 489000 TIME(PS) = 998.000 TEMP(K) = 300.14 PRESS = 0.0 - Etot = -15527.8011 EKtot = 3548.7354 EPtot = -19076.5364 - BOND = 24.6549 ANGLE = 22.8913 DIHED = 14.2699 - 1-4 NB = 14.2610 1-4 EEL = -641.5666 VDWAALS = 2765.4873 - EELEC = -21276.5343 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.3574 - Density = 0.9923 - DV/DL = 43.4063 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 360.27 - SC_Etot= 7.5172 SC_EKtot= 7.5172 SC_EPtot = 0.0000 - SC_BOND= 2.0605 SC_ANGLE= 1.2511 SC_DIHED = 3.6669 - SC_14NB= 0.2357 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 490000 TIME(PS) = 1000.000 TEMP(K) = 302.11 PRESS = 0.0 - Etot = -15443.7281 EKtot = 3565.7791 EPtot = -19009.5071 - BOND = 26.9248 ANGLE = 17.5082 DIHED = 15.3475 - 1-4 NB = 15.9241 1-4 EEL = -637.6785 VDWAALS = 2784.3487 - EELEC = -21231.8820 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59477.1332 - Density = 0.9980 - DV/DL = 45.3337 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 490000 TIME(PS) = 1000.000 TEMP(K) = 302.30 PRESS = 0.0 - Etot = -15435.1924 EKtot = 3574.3147 EPtot = -19009.5071 - BOND = 26.9248 ANGLE = 17.5082 DIHED = 15.3475 - 1-4 NB = 15.9241 1-4 EEL = -637.6785 VDWAALS = 2784.3487 - EELEC = -21231.8820 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59477.1332 - Density = 0.9993 - DV/DL = 45.3337 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 415.78 - SC_Etot= 8.6755 SC_EKtot= 8.6755 SC_EPtot = 0.0000 - SC_BOND= 1.1749 SC_ANGLE= 4.0433 SC_DIHED = 3.2616 - SC_14NB= 0.9192 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 491000 TIME(PS) = 1002.000 TEMP(K) = 301.80 PRESS = 0.0 - Etot = -15630.4586 EKtot = 3562.1772 EPtot = -19192.6358 - BOND = 37.3687 ANGLE = 21.2187 DIHED = 21.2833 - 1-4 NB = 14.8238 1-4 EEL = -644.1604 VDWAALS = 2865.3170 - EELEC = -21508.4870 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59375.1572 - Density = 0.9997 - DV/DL = 21.4304 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 491000 TIME(PS) = 1002.000 TEMP(K) = 301.76 PRESS = 0.0 - Etot = -15624.6534 EKtot = 3567.9824 EPtot = -19192.6358 - BOND = 37.3687 ANGLE = 21.2187 DIHED = 21.2833 - 1-4 NB = 14.8238 1-4 EEL = -644.1604 VDWAALS = 2865.3170 - EELEC = -21508.4870 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59375.1572 - Density = 1.0010 - DV/DL = 21.4304 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 293.28 - SC_Etot= 6.1195 SC_EKtot= 6.1195 SC_EPtot = 0.0000 - SC_BOND= 1.6720 SC_ANGLE= 2.2448 SC_DIHED = 3.1028 - SC_14NB= 0.1482 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 492000 TIME(PS) = 1004.000 TEMP(K) = 296.68 PRESS = 0.0 - Etot = -15511.2638 EKtot = 3501.7097 EPtot = -19012.9735 - BOND = 27.2570 ANGLE = 16.2349 DIHED = 19.9235 - 1-4 NB = 14.2941 1-4 EEL = -643.4098 VDWAALS = 2703.1543 - EELEC = -21150.4276 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59902.7763 - Density = 0.9909 - DV/DL = 22.1997 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 492000 TIME(PS) = 1004.000 TEMP(K) = 296.37 PRESS = 0.0 - Etot = -15508.7555 EKtot = 3504.2180 EPtot = -19012.9735 - BOND = 27.2570 ANGLE = 16.2349 DIHED = 19.9235 - 1-4 NB = 14.2941 1-4 EEL = -643.4098 VDWAALS = 2703.1543 - EELEC = -21150.4276 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59902.7763 - Density = 0.9922 - DV/DL = 22.1997 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 142.41 - SC_Etot= 2.9715 SC_EKtot= 2.9715 SC_EPtot = 0.0000 - SC_BOND= 2.1366 SC_ANGLE= 5.5346 SC_DIHED = 3.0408 - SC_14NB= 0.2435 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 493000 TIME(PS) = 1006.000 TEMP(K) = 298.25 PRESS = 0.0 - Etot = -15493.6870 EKtot = 3520.1711 EPtot = -19013.8581 - BOND = 30.3031 ANGLE = 18.8958 DIHED = 12.1951 - 1-4 NB = 14.0996 1-4 EEL = -636.1582 VDWAALS = 2784.5066 - EELEC = -21237.7002 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59977.8779 - Density = 0.9897 - DV/DL = 47.5904 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 493000 TIME(PS) = 1006.000 TEMP(K) = 297.97 PRESS = 0.0 - Etot = -15490.6865 EKtot = 3523.1716 EPtot = -19013.8581 - BOND = 30.3031 ANGLE = 18.8958 DIHED = 12.1951 - 1-4 NB = 14.0996 1-4 EEL = -636.1582 VDWAALS = 2784.5066 - EELEC = -21237.7002 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59977.8779 - Density = 0.9909 - DV/DL = 47.5904 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 212.60 - SC_Etot= 4.4360 SC_EKtot= 4.4360 SC_EPtot = 0.0000 - SC_BOND= 2.8009 SC_ANGLE= 2.9389 SC_DIHED = 2.9206 - SC_14NB= 0.1947 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 494000 TIME(PS) = 1008.000 TEMP(K) = 300.86 PRESS = 0.0 - Etot = -15526.1189 EKtot = 3551.0813 EPtot = -19077.2002 - BOND = 27.6598 ANGLE = 17.2727 DIHED = 19.4042 - 1-4 NB = 15.0729 1-4 EEL = -641.1820 VDWAALS = 2805.5242 - EELEC = -21320.9521 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60254.4244 - Density = 0.9852 - DV/DL = 29.6992 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 494000 TIME(PS) = 1008.000 TEMP(K) = 300.62 PRESS = 0.0 - Etot = -15522.7285 EKtot = 3554.4717 EPtot = -19077.2002 - BOND = 27.6598 ANGLE = 17.2727 DIHED = 19.4042 - 1-4 NB = 15.0729 1-4 EEL = -641.1820 VDWAALS = 2805.5242 - EELEC = -21320.9521 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60254.4244 - Density = 0.9864 - DV/DL = 29.6992 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 211.03 - SC_Etot= 4.4032 SC_EKtot= 4.4032 SC_EPtot = 0.0000 - SC_BOND= 4.9316 SC_ANGLE= 1.5847 SC_DIHED = 5.3355 - SC_14NB= 0.1519 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 495000 TIME(PS) = 1010.000 TEMP(K) = 300.65 PRESS = 0.0 - Etot = -15412.5393 EKtot = 3548.5715 EPtot = -18961.1108 - BOND = 26.6143 ANGLE = 20.1074 DIHED = 19.7237 - 1-4 NB = 14.5356 1-4 EEL = -637.2968 VDWAALS = 2734.1717 - EELEC = -21138.9666 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59767.8158 - Density = 0.9932 - DV/DL = 38.2217 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 495000 TIME(PS) = 1010.000 TEMP(K) = 300.49 PRESS = 0.0 - Etot = -15408.1665 EKtot = 3552.9443 EPtot = -18961.1108 - BOND = 26.6143 ANGLE = 20.1074 DIHED = 19.7237 - 1-4 NB = 14.5356 1-4 EEL = -637.2968 VDWAALS = 2734.1717 - EELEC = -21138.9666 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59767.8158 - Density = 0.9944 - DV/DL = 38.2217 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 234.23 - SC_Etot= 4.8874 SC_EKtot= 4.8874 SC_EPtot = 0.0000 - SC_BOND= 3.0245 SC_ANGLE= 4.8988 SC_DIHED = 4.4749 - SC_14NB= 0.3820 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 496000 TIME(PS) = 1012.000 TEMP(K) = 298.09 PRESS = 0.0 - Etot = -15493.0937 EKtot = 3518.3193 EPtot = -19011.4130 - BOND = 30.4299 ANGLE = 22.2609 DIHED = 16.5424 - 1-4 NB = 17.0321 1-4 EEL = -643.6080 VDWAALS = 2769.4322 - EELEC = -21223.5024 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59835.8441 - Density = 0.9920 - DV/DL = 36.7097 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 496000 TIME(PS) = 1012.000 TEMP(K) = 297.91 PRESS = 0.0 - Etot = -15488.9358 EKtot = 3522.4773 EPtot = -19011.4130 - BOND = 30.4299 ANGLE = 22.2609 DIHED = 16.5424 - 1-4 NB = 17.0321 1-4 EEL = -643.6080 VDWAALS = 2769.4322 - EELEC = -21223.5024 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59835.8441 - Density = 0.9933 - DV/DL = 36.7097 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 202.08 - SC_Etot= 4.2166 SC_EKtot= 4.2166 SC_EPtot = 0.0000 - SC_BOND= 2.0830 SC_ANGLE= 2.6356 SC_DIHED = 5.7214 - SC_14NB= 0.4588 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 497000 TIME(PS) = 1014.000 TEMP(K) = 297.63 PRESS = 0.0 - Etot = -15527.4710 EKtot = 3512.9570 EPtot = -19040.4280 - BOND = 30.1717 ANGLE = 23.6326 DIHED = 13.3084 - 1-4 NB = 14.9629 1-4 EEL = -645.4876 VDWAALS = 2697.1047 - EELEC = -21174.1207 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60119.8716 - Density = 0.9874 - DV/DL = 41.7843 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 497000 TIME(PS) = 1014.000 TEMP(K) = 297.53 PRESS = 0.0 - Etot = -15522.5181 EKtot = 3517.9099 EPtot = -19040.4280 - BOND = 30.1717 ANGLE = 23.6326 DIHED = 13.3084 - 1-4 NB = 14.9629 1-4 EEL = -645.4876 VDWAALS = 2697.1047 - EELEC = -21174.1207 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60119.8716 - Density = 0.9886 - DV/DL = 41.7843 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 243.76 - SC_Etot= 5.0863 SC_EKtot= 5.0863 SC_EPtot = 0.0000 - SC_BOND= 2.1047 SC_ANGLE= 3.1098 SC_DIHED = 3.4495 - SC_14NB= 0.7352 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 498000 TIME(PS) = 1016.000 TEMP(K) = 290.74 PRESS = 0.0 - Etot = -15570.6974 EKtot = 3431.6304 EPtot = -19002.3277 - BOND = 29.0550 ANGLE = 25.5095 DIHED = 22.5140 - 1-4 NB = 15.6647 1-4 EEL = -644.2998 VDWAALS = 2650.5499 - EELEC = -21101.3210 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60067.9888 - Density = 0.9882 - DV/DL = 53.5158 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 498000 TIME(PS) = 1016.000 TEMP(K) = 290.63 PRESS = 0.0 - Etot = -15565.9513 EKtot = 3436.3765 EPtot = -19002.3277 - BOND = 29.0550 ANGLE = 25.5095 DIHED = 22.5140 - 1-4 NB = 15.6647 1-4 EEL = -644.2998 VDWAALS = 2650.5499 - EELEC = -21101.3210 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60067.9888 - Density = 0.9894 - DV/DL = 53.5158 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 238.55 - SC_Etot= 4.9774 SC_EKtot= 4.9774 SC_EPtot = 0.0000 - SC_BOND= 2.6206 SC_ANGLE= 5.3467 SC_DIHED = 3.9582 - SC_14NB= 0.5514 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 499000 TIME(PS) = 1018.000 TEMP(K) = 300.18 PRESS = 0.0 - Etot = -15501.9197 EKtot = 3543.0024 EPtot = -19044.9222 - BOND = 27.5774 ANGLE = 20.2258 DIHED = 14.6692 - 1-4 NB = 14.3568 1-4 EEL = -639.4733 VDWAALS = 2871.1508 - EELEC = -21353.4290 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59492.1708 - Density = 0.9978 - DV/DL = 41.0064 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 499000 TIME(PS) = 1018.000 TEMP(K) = 300.28 PRESS = 0.0 - Etot = -15494.4815 EKtot = 3550.4407 EPtot = -19044.9222 - BOND = 27.5774 ANGLE = 20.2258 DIHED = 14.6692 - 1-4 NB = 14.3568 1-4 EEL = -639.4733 VDWAALS = 2871.1508 - EELEC = -21353.4290 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59492.1708 - Density = 0.9990 - DV/DL = 41.0064 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 388.26 - SC_Etot= 8.1011 SC_EKtot= 8.1011 SC_EPtot = 0.0000 - SC_BOND= 1.8492 SC_ANGLE= 5.1723 SC_DIHED = 3.8905 - SC_14NB= 0.3714 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 299.24 PRESS = 0.0 - Etot = -15454.3206 EKtot = 3531.8821 EPtot = -18986.2027 - BOND = 22.9838 ANGLE = 17.5884 DIHED = 15.6340 - 1-4 NB = 17.3935 1-4 EEL = -640.2493 VDWAALS = 2766.0401 - EELEC = -21185.5932 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59173.6729 - Density = 1.0031 - DV/DL = 37.4478 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 299.13 PRESS = 0.0 - Etot = -15449.3111 EKtot = 3536.8916 EPtot = -18986.2027 - BOND = 22.9838 ANGLE = 17.5884 DIHED = 15.6340 - 1-4 NB = 17.3935 1-4 EEL = -640.2493 VDWAALS = 2766.0401 - EELEC = -21185.5932 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59173.6729 - Density = 1.0044 - DV/DL = 37.4478 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 256.97 - SC_Etot= 5.3619 SC_EKtot= 5.3619 SC_EPtot = 0.0000 - SC_BOND= 2.7979 SC_ANGLE= 2.3461 SC_DIHED = 4.7025 - SC_14NB= -0.0491 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.40 PRESS = 0.0 - Etot = -15496.9645 EKtot = 3522.0194 EPtot = -19018.9839 - BOND = 28.9950 ANGLE = 20.7230 DIHED = 16.2958 - 1-4 NB = 14.9091 1-4 EEL = -640.3631 VDWAALS = 2783.1345 - EELEC = -21242.6783 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59966.7396 - Density = 0.9899 - DV/DL = 33.3535 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.86 PRESS = 0.0 - Etot = 76.7004 EKtot = 45.6081 EPtot = 64.3741 - BOND = 3.7041 ANGLE = 3.6669 DIHED = 3.6625 - 1-4 NB = 1.3726 1-4 EEL = 4.2910 VDWAALS = 67.4139 - EELEC = 104.5053 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 359.2898 - Density = 0.0059 - DV/DL = 11.1190 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.33 PRESS = 0.0 - Etot = -15491.5665 EKtot = 3527.4174 EPtot = -19018.9839 - BOND = 28.9950 ANGLE = 20.7230 DIHED = 16.2958 - 1-4 NB = 14.9091 1-4 EEL = -640.3631 VDWAALS = 2783.1345 - EELEC = -21242.6783 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59966.7396 - Density = 0.9911 - DV/DL = 33.3535 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 293.46 - SC_Etot= 15.8722 SC_EKtot= 6.1231 SC_EPtot = 9.7491 - SC_BOND= 2.6383 SC_ANGLE= 2.9707 SC_DIHED = 3.8726 - SC_14NB= 0.3661 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.86 PRESS = 0.0 - Etot = 76.6801 EKtot = 45.6293 EPtot = 64.3741 - BOND = 3.7041 ANGLE = 3.6669 DIHED = 3.6625 - 1-4 NB = 1.3726 1-4 EEL = 4.2910 VDWAALS = 67.4139 - EELEC = 104.5053 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 359.2898 - Density = 0.0059 - DV/DL = 11.1190 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 90.46 - SC_Etot= 3.0082 SC_EKtot= 1.8874 SC_EPtot = 2.3404 - SC_BOND= 1.4146 SC_ANGLE= 1.3531 SC_DIHED = 0.8860 - SC_14NB= 0.2464 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.86 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 33.0149 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3364 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 33.0149 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 500000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.41 PRESS = 0.0 - Etot = -15499.2015 EKtot = 3522.0772 EPtot = -19021.2787 - BOND = 29.1158 ANGLE = 20.2158 DIHED = 17.0492 - 1-4 NB = 15.0243 1-4 EEL = -639.8959 VDWAALS = 2786.2425 - EELEC = -21249.0303 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60008.0474 - Density = 0.9892 - DV/DL = 34.7885 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.85 PRESS = 0.0 - Etot = 147.6496 EKtot = 57.2798 EPtot = 111.9788 - BOND = 3.8084 ANGLE = 3.5849 DIHED = 3.4971 - 1-4 NB = 1.4372 1-4 EEL = 4.2620 VDWAALS = 80.2820 - EELEC = 170.0557 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 391.6352 - Density = 0.0064 - DV/DL = 11.2069 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 500000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.35 PRESS = 0.0 - Etot = -15493.7061 EKtot = 3527.5726 EPtot = -19021.2787 - BOND = 29.1158 ANGLE = 20.2158 DIHED = 17.0492 - 1-4 NB = 15.0243 1-4 EEL = -639.8959 VDWAALS = 2786.2425 - EELEC = -21249.0303 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60008.0474 - Density = 0.9905 - DV/DL = 34.7885 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 298.93 - SC_Etot= 16.1215 SC_EKtot= 6.2373 SC_EPtot = 9.8842 - SC_BOND= 2.7979 SC_ANGLE= 2.9223 SC_DIHED = 3.8943 - SC_14NB= 0.3698 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.85 PRESS = 0.0 - Etot = 147.6970 EKtot = 57.3386 EPtot = 111.9788 - BOND = 3.8084 ANGLE = 3.5849 DIHED = 3.4971 - 1-4 NB = 1.4372 1-4 EEL = 4.2620 VDWAALS = 80.2820 - EELEC = 170.0557 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 391.6352 - Density = 0.0065 - DV/DL = 11.2069 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 92.07 - SC_Etot= 3.1041 SC_EKtot= 1.9210 SC_EPtot = 2.4250 - SC_BOND= 1.5364 SC_ANGLE= 1.2909 SC_DIHED = 0.9069 - SC_14NB= 0.2475 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 500000 STEPS - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.85 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 34.4398 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3361 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 34.4398 - ------------------------------------------------------------------------------ - -| MC Barostat: 5000 volume changes attempted. -| MC Barostat: 2018 changes successful ( 40.36%) - ------------------------------------------------------------------------------ - --------------------------------------------------------------------------------- - 5. TIMINGS --------------------------------------------------------------------------------- - -| NonSetup CPU Time in Major Routines: -| -| Routine Sec % -| ------------------------------ -| Nonbond 221.96 81.08 -| Bond 0.00 0.00 -| Angle 0.00 0.00 -| Dihedral 0.00 0.00 -| Shake 5.12 1.87 -| RunMD 44.56 16.28 -| Other 2.13 0.78 -| ------------------------------ -| Total 273.77 - -| PME Nonbond Pairlist CPU Time: -| -| Routine Sec % -| --------------------------------- -| Set Up Cit 0.00 0.00 -| Build List 0.00 0.00 -| --------------------------------- -| Total 0.00 0.00 - -| PME Direct Force CPU Time: -| -| Routine Sec % -| --------------------------------- -| NonBonded Calc 0.00 0.00 -| Exclude Masked 0.00 0.00 -| Other 0.48 0.18 -| --------------------------------- -| Total 0.48 0.18 - -| PME Reciprocal Force CPU Time: -| -| Routine Sec % -| --------------------------------- -| 1D bspline 0.00 0.00 -| Grid Charges 0.00 0.00 -| Scalar Sum 0.00 0.00 -| Gradient Sum 0.00 0.00 -| FFT 0.00 0.00 -| --------------------------------- -| Total 0.00 0.00 - -| Final Performance Info: -| ----------------------------------------------------- -| Average timings for last 63000 steps: -| Elapsed(s) = 34.99 Per Step(ms) = 0.56 -| ns/day = 311.13 seconds/ns = 277.70 -| -| Average timings for all steps: -| Elapsed(s) = 275.13 Per Step(ms) = 0.55 -| ns/day = 314.03 seconds/ns = 275.13 -| ----------------------------------------------------- - -| Setup CPU time: 0.88 seconds -| NonSetup CPU time: 273.77 seconds -| Total CPU time: 274.64 seconds 0.08 hours - -| Setup wall time: 1 seconds -| NonSetup wall time: 275 seconds -| Total wall time: 276 seconds 0.08 hours diff --git a/src/alchemtest/amber/simplesolvated/vdw/0.20634/ti-0.20634.out.tar.bz2 b/src/alchemtest/amber/simplesolvated/vdw/0.20634/ti-0.20634.out.tar.bz2 new file mode 100644 index 0000000000000000000000000000000000000000..a83a170d5d3e4cca5d38e293ebca283c548814a5 GIT binary patch literal 64960 zcmX`S3p~@`|2VEfAGOsdVqZ&-eFu{Ldbb*W-1b=RBY1d7iKHJdfvXCaykbwT&^5E11Pp%)p`l z-u}z@_wUPi(7%5_@BVx9^WVRJU-|j?gm9Vee1~2is9Jd~pgzFIcV59ksyq{wbp9>h zfi_2g>etEPmvEUMZTx< zu!@iG@}b28llBR1d=L2!2p^Q-Q&0TyIqG7^^veSer5pHo?Z|7=MFGA;A0F~a@xgug zF7xsEtgjy!zsGmTl~4ShcpTql5Feb6kIBb(Se{e%>cP2l^a$qSp*AV){`URbKfVSZ zDw}J$+*%YF|B>(DDE2nsdtCNn2(WB?yWNiYW$22avy%!n4KQm?1_w=$z0f1ymeq_;%8^l zr@aQk6L|stQ0>=tUnUPz8tJzC;rlw(E6*##L%!D2j^uZ}9#2@Dh8>H4barc+YlKY; z-wkj$xYxe;Qt!Fp2Vdg#qxNx+@6|e05NDgG8d_=RTaTrW(nAkqW<+ka#|59^T0-2P zhkKHDbwlA*SJ1v$XOlO}2G8FN9{0<_Fd$Sqs`FVx_`ZbWN7(}3@^ z`$jmT#Q+Z1EG;d)_jMt?b{8h%uM?DCcC(Vp5*FGu1Jao!wTZSXzFpo(CIAFfNHrS&F_jwn*3-TUW_USZcow+_4y zS&V6n+icA3JE(;1TOM<7H+d_`TF8*7_d8$+iVle(mR040c04wC5ibfmpai7xEjVe4T+clsV;Kuy|G;q6 zSbMm=unRj3`jvp)c`M#>u;j@Rzn8W+|gO`*_O$geRixnoM4Ij<~Tt_hV z-m!{Hm-$W=-jlR6F{^DUZ8JOW%LZ+<-G#dR)J+hUZ77X8&O4xt^G( z@=kqR-642^x87{;(?r8r%5{~xeDs`vo>dMQT3xuW3YyU^A*50A6*3t1) zWvzW34=w2GN^vEX2mc@4954@9SIL`W$s1T+<)J$8;Jjxok9b|}ssAnCNa*FUgH}WH zK(+s)!`qNUj=keZP)d%Y1NDDw@i^kK?+E5W9UUFo*bg2sfsDmtuikz~E)+z4{CD@E z2dMW&vooV)cgR__z)0oNj}uaN6!+!=FhM1B&E(G?|5laG69hjuvBg}jvz$OrCgW*m z1X(?=?w+?j=g<6Y@CEzt&zA?X8b|itJhaG5rBL^J)vQqOdP_i^(!!4Y1rdapZgHppKAPUm5+pxj8}kmbc~ zY^2`_5MMDW;LfQxT}ucn-7chC7rBLkRWuX%(^U2an|-;Hxpgn{hA2v zG6f*%$7>?@t^f<@_&l-s#}!@wLg$Flc14}NTlI?X#~Hpws+=o~80$A=tmiRu?PChxjVO;&-?Pk#UNi#P}P8SDztP9;@yePO0v?L*l%tC z|I23Q72|M)X301GD<_W57F?0W6IVq$szVnI7aV)OG_&r!&pD<)-4Yo?nEzCBsWkUX zjB}({@zAQz+oxf-v_e^RMFXW@OHQ1dbSAzzHkW^_Lp)(-W@2-<&0E{)FUY^d;C;V{Xe^^dtv1$g^z6CT* zgLi}UP6p_!d*sADeHwWf@HA8|NBzu-!N`qT<-AMRLl)0MUU;dm(DgPUo>F>QPQw9) zOttj0Hb9*OasTQ!;p1KDdYVA?77SS7MbaL;Qd>R@d{M^9NwKp-RI2`=>TNLqEG-G2@*%7{|2>%vJ zAbS*C4U7Nm`o$Q(8ED^4@*P7OIwd+!&x~o*?U!YIU$g_qyHz0~H^HZ~dFt=Bwq9z&GF zRtRzH3vpr2W)uZ-j9 zOKH)XB`V^mfWrcb<@}i5Tsxj{lVMqC?f4S&X?&_4tD%J}4&6Y^ZNoP;8FbN()Q&WR zxlJfrt8poGfl`&39n!mi3t>0U>2O7w*-#a&4y`$5qMP{~Ij#@~=m!8~VeG@QBqE>> zH4Z{#&7sZYE_WvaFUG3IUhWb_UZrp}Gv$!3A?12Z(YCo!2Blhoz`z7{kHD5y3^<9K zA_|ui;rK*=DV&-pDtNI+Tc}-*!jn=JmmnJwiwm71Oan=>6k-WdfslYDZ&YJVM`&|f zTK^h5Hq*}G6kIk%pKP4R=FS28juAjAeWZRFWhop)N;lScs*s0aA*MG3h?jwqLJC4S zNGF0E)>{TUjU{^}rge<339-`EfnEqC73alIicc&@A>dty6|^PMF%rh!Qh`0%g&vo? 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a/src/alchemtest/amber/simplesolvated/vdw/0.43738/ti-0.43738.out b/src/alchemtest/amber/simplesolvated/vdw/0.43738/ti-0.43738.out deleted file mode 100644 index eadf142..0000000 --- a/src/alchemtest/amber/simplesolvated/vdw/0.43738/ti-0.43738.out +++ /dev/null @@ -1,19965 +0,0 @@ - - ------------------------------------------------------- - Amber 16 PMEMD 2016 - ------------------------------------------------------- - -| PMEMD implementation of SANDER, Release 16 - -| Run on 09/25/2017 at 15:28:20 - -| Executable path: /software/amber16_latest_patched/bin/pmemd.cuda -| Working directory: /free_energy/17124-1~18637-1/solvated/vdw/0.43738 -| Hostname: stxcompute012 - - [-O]verwriting output - -File Assignments: -| MDIN: ti.in -| MDOUT: ti-0.43738.out -| INPCRD: heat-0.43738.rst7 -| PARM: ti.parm7 -| RESTRT: ti-0.43738.rst7 -| REFC: heat-0.43738.rst7 -| MDVEL: mdvel -| MDEN: ti-0.43738.en -| MDCRD: ti-0.43738.nc -| MDINFO: ti-0.43738.info -| MDFRC: mdfrc - - - Here is the input file: - -TI/FEP, NpT, vdW+bonded transformation - &cntrl - ! please adjust namelist parameters to your needs! - - ! parameters for general MD - imin = 0, nstlim = 500000, irest = 1, ntx = 5, dt = 0.002, - ntt = 3, temp0 = 298.0, gamma_ln = 2.0, ig = -1, - ntb = 2, - ntp = 1, barostat = 2, pres0 = 1.01325, taup = 2.0, - ntwe = 1000, ntwx = 10000, ntpr = 1000, ntwr = 50000, ntave = 50000, - ioutfm = 1, iwrap = 1, ntxo = 2, - - ! parameters for alchemical free energy simulation - ntc = 2, ntf = 1, - noshakemask = ':1,2', - - icfe = 1, ifsc = 1, clambda = 0.43738, scalpha = 0.5, scbeta = 12.0, - ifmbar = 0, bar_intervall = 500, bar_l_min = 0.0, bar_l_max = 1.0, - bar_l_incr = 0.1, ! ntpr = bar_intervall for alchemical analysis tool - - timask1=':1', timask2=':2', -scmask1='', -scmask2=':2@C28,O29,C30,H50,H51,H52,H53', - crgmask = '', - / - &ewald - / - - -Note: ig = -1. Setting random seed to 353788 based on wallclock time in - microseconds. -| irandom = 1, using AMBER's internal random number generator (default). - -|--------------------- INFORMATION ---------------------- -| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. -| Version 16.0.0 -| -| 02/25/2016 -| -| Implementation by: -| Ross C. Walker (SDSC) -| Scott Le Grand (nVIDIA) -| -| Precision model in use: -| [SPFP] - Single Precision Forces, 64-bit Fixed Point -| Accumulation. (Default) -| -|-------------------------------------------------------- - -|----------------- CITATION INFORMATION ----------------- -| -| When publishing work that utilized the CUDA version -| of AMBER, please cite the following in addition to -| the regular AMBER citations: -| -| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan -| Poole; Scott Le Grand; Ross C. Walker "Routine -| microsecond molecular dynamics simulations with -| AMBER - Part II: Particle Mesh Ewald", J. Chem. -| Theory Comput., 2013, 9 (9), pp3878-3888, -| DOI: 10.1021/ct400314y. -| -| - Andreas W. Goetz; Mark J. Williamson; Dong Xu; -| Duncan Poole; Scott Le Grand; Ross C. Walker -| "Routine microsecond molecular dynamics simulations -| with AMBER - Part I: Generalized Born", J. Chem. -| Theory Comput., 2012, 8 (5), pp1542-1555. -| -| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker -| "SPFP: Speed without compromise - a mixed precision -| model for GPU accelerated molecular dynamics -| simulations.", Comp. Phys. Comm., 2013, 184 -| pp374-380, DOI: 10.1016/j.cpc.2012.09.022 -| -|-------------------------------------------------------- - -|------------------- GPU DEVICE INFO -------------------- -| -| CUDA_VISIBLE_DEVICES: 2 -| CUDA Capable Devices Detected: 1 -| CUDA Device ID in use: 0 -| CUDA Device Name: GeForce GTX 1080 Ti -| CUDA Device Global Mem Size: 11172 MB -| CUDA Device Num Multiprocessors: 28 -| CUDA Device Core Freq: 1.58 GHz -| -|-------------------------------------------------------- - - -| Conditional Compilation Defines Used: -| PUBFFT -| BINTRAJ -| CUDA -| EMIL - -| Largest sphere to fit in unit cell has radius = 17.062 - -| New format PARM file being parsed. -| Version = 1.000 Date = 09/25/17 Time = 14:55:59 - -| Note: 1-4 EEL scale factors are being read from the topology file. - -| Note: 1-4 VDW scale factors are being read from the topology file. -| Duplicated 0 dihedrals - -| Duplicated 0 dihedrals - --------------------------------------------------------------------------------- - 1. RESOURCE USE: --------------------------------------------------------------------------------- - - getting box info from netcdf restart file - NATOM = 5979 NTYPES = 16 NBONH = 5922 MBONA = 59 - NTHETH = 86 MTHETA = 80 NPHIH = 132 MPHIA = 124 - NHPARM = 0 NPARM = 0 NNB = 8319 NRES = 1962 - NBONA = 59 NTHETA = 80 NPHIA = 124 NUMBND = 21 - NUMANG = 31 NPTRA = 21 NATYP = 17 NPHB = 1 - IFBOX = 1 NMXRS = 53 IFCAP = 0 NEXTRA = 0 - NCOPY = 0 - -| Coordinate Index Table dimensions: 9 9 7 -| Direct force subcell size = 4.5418 4.7790 4.8749 - - BOX TYPE: RECTILINEAR - --------------------------------------------------------------------------------- - 2. CONTROL DATA FOR THE RUN --------------------------------------------------------------------------------- - -L0 - -General flags: - imin = 0, nmropt = 0 - -Nature and format of input: - ntx = 5, irest = 1, ntrx = 1 - -Nature and format of output: - ntxo = 2, ntpr = 1000, ntrx = 1, ntwr = 50000 - iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 1000 - ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 - -Potential function: - ntf = 1, ntb = 2, igb = 0, nsnb = 25 - ipol = 0, gbsa = 0, iesp = 0 - dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 - -Frozen or restrained atoms: - ibelly = 0, ntr = 0 - -Molecular dynamics: - nstlim = 500000, nscm = 1000, nrespa = 1 - t = 0.00000, dt = 0.00200, vlimit = -1.00000 - -Langevin dynamics temperature regulation: - ig = 353788 - temp0 = 298.00000, tempi = 0.00000, gamma_ln= 2.00000 - -Pressure regulation: - ntp = 1 - pres0 = 1.01325, comp = 44.60000, taup = 2.00000 - Monte-Carlo Barostat: - mcbarint = 100 - -SHAKE: - ntc = 2, jfastw = 0 - tol = 0.00001 - -Free energy options: - icfe = 1, ifsc = 1, klambda = 1 - clambda = 0.4374, scalpha = 0.5000, scbeta = 12.0000 - sceeorder = 2 - dynlmb = 0.0000 logdvdl = 0 - -| Intermolecular bonds treatment: -| no_intermolecular_bonds = 1 - -| Energy averages sample interval: -| ene_avg_sampling = 1 - -Ewald parameters: - verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 - vdwmeth = 1, eedmeth = 1, netfrc = 1 - Box X = 40.877 Box Y = 43.011 Box Z = 34.124 - Alpha = 90.000 Beta = 90.000 Gamma = 90.000 - NFFT1 = 48 NFFT2 = 48 NFFT3 = 36 - Cutoff= 8.000 Tol =0.100E-04 - Ewald Coefficient = 0.34864 - Interpolation order = 4 - TI Mask 1 :1; matches 46 atoms - TI Mask 2 :2; matches 53 atoms - TI region 1: 5926 atoms - TI region 2: 5933 atoms - SC Mask 2 :2@C28,O29,C30,H50,H51,H52,H53; matches 7 atoms - Noshake mask :1,2; matches 99 atoms. -| MONTE CARLO BAROSTAT IMPORTANT NOTE: -| The Monte-Carlo barostat does not require the virial to adjust the system volume. -| Since it is an expensive calculation, it is skipped for efficiency. A side-effect -| is that the reported pressure is always 0 because it is not calculated. - --------------------------------------------------------------------------------- - 3. ATOMIC COORDINATES AND VELOCITIES --------------------------------------------------------------------------------- - -L0 - begin time read from input coords = 20.000 ps - - - Molecule 1 is partially softcore - Molecule 2 is partially softcore - Number of triangulated 3-point waters found: 1960 - Removing shake constraints from C27 L0 1 -- H44 L0 1 - Removing shake constraints from C27 L0 1 -- H45 L0 1 - Removing shake constraints from C27 L0 1 -- H46 L0 1 - Removing shake constraints from C25 L0 1 -- H43 L0 1 - Removing shake constraints from C21 L0 1 -- H42 L0 1 - Removing shake constraints from C20 L0 1 -- H39 L0 1 - Removing shake constraints from C20 L0 1 -- H40 L0 1 - Removing shake constraints from C20 L0 1 -- H41 L0 1 - Removing shake constraints from C16 L0 1 -- H37 L0 1 - Removing shake constraints from C16 L0 1 -- H38 L0 1 - Removing shake constraints from N13 L0 1 -- H36 L0 1 - Removing shake constraints from N9 L0 1 -- H35 L0 1 - Removing shake constraints from N9 L0 1 -- H34 L0 1 - Removing shake constraints from C7 L0 1 -- H33 L0 1 - Removing shake constraints from C2 L0 1 -- H31 L0 1 - Removing shake constraints from C2 L0 1 -- H32 L0 1 - Removing shake constraints from C1 L0 1 -- H28 L0 1 - Removing shake constraints from C1 L0 1 -- H29 L0 1 - Removing shake constraints from C1 L0 1 -- H30 L0 1 - Removing shake constraints from C30 INT 2 -- H52 INT 2 - Removing shake constraints from C30 INT 2 -- H53 INT 2 - Removing shake constraints from C30 INT 2 -- H51 INT 2 - Removing shake constraints from C26 INT 2 -- H47 INT 2 - Removing shake constraints from C26 INT 2 -- H48 INT 2 - Removing shake constraints from C26 INT 2 -- H49 INT 2 - Removing shake constraints from C24 INT 2 -- H46 INT 2 - Removing shake constraints from N27 INT 2 -- H50 INT 2 - Removing shake constraints from C21 INT 2 -- H45 INT 2 - Removing shake constraints from C20 INT 2 -- H42 INT 2 - Removing shake constraints from C20 INT 2 -- H43 INT 2 - Removing shake constraints from C20 INT 2 -- H44 INT 2 - Removing shake constraints from C16 INT 2 -- H40 INT 2 - Removing shake constraints from C16 INT 2 -- H41 INT 2 - Removing shake constraints from N13 INT 2 -- H39 INT 2 - Removing shake constraints from N9 INT 2 -- H38 INT 2 - Removing shake constraints from N9 INT 2 -- H37 INT 2 - Removing shake constraints from C7 INT 2 -- H36 INT 2 - Removing shake constraints from C2 INT 2 -- H34 INT 2 - Removing shake constraints from C2 INT 2 -- H35 INT 2 - Removing shake constraints from C1 INT 2 -- H31 INT 2 - Removing shake constraints from C1 INT 2 -- H32 INT 2 - Removing shake constraints from C1 INT 2 -- H33 INT 2 - WARNING: SHAKEn bond for atoms 69 96 is partially softcore. - Coordinates for common atoms will be synchronized from V0. - Consider using noshake mask or disabling SHAKE. - - Number of shake restraints removed in TI region 1 : 19 - Number of shake restraints removed in TI region 2 : 23 - - Sum of charges for TI region 1 = 0.00001100 - Forcing neutrality... - - - Sum of charges for TI region 2 = 0.00001100 - Forcing neutrality... - -| Dynamic Memory, Types Used: -| Reals 428528 -| Integers 233929 - -| Nonbonded Pairs Initial Allocation: 998642 - -| GPU memory information (estimate): -| KB of GPU memory in use: 34015 -| KB of CPU memory in use: 7999 - --------------------------------------------------------------------------------- - 4. RESULTS --------------------------------------------------------------------------------- - - --------------------------------------------------- - APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION - using 5000.0 points per unit in tabled values - TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff -| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 -| CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960 - --------------------------------------------------- -|--------------------------------------------------- -| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION -| with 50.0 points per unit in tabled values -| Relative Error Limit not exceeded for r .gt. 2.47 -| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION -| with 50.0 points per unit in tabled values -| Relative Error Limit not exceeded for r .gt. 2.89 -|--------------------------------------------------- - DOF for the SC part 2 of the system: 21 - -| TI region 1 - - - NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 281.84 PRESS = 0.0 - Etot = -16211.8213 EKtot = 3326.5776 EPtot = -19538.3990 - BOND = 35.0006 ANGLE = 21.7471 DIHED = 17.9429 - 1-4 NB = 12.5117 1-4 EEL = -633.0607 VDWAALS = 3083.8947 - EELEC = -22076.4353 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60904.8642 - Density = 0.9746 - DV/DL = 8.1980 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 281.68 PRESS = 0.0 - Etot = -16207.8511 EKtot = 3330.5479 EPtot = -19538.3990 - BOND = 35.0006 ANGLE = 21.7471 DIHED = 17.9429 - 1-4 NB = 12.5117 1-4 EEL = -633.0607 VDWAALS = 3083.8947 - EELEC = -22076.4353 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60904.8642 - Density = 0.9758 - DV/DL = 8.1980 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 208.45 - SC_Etot= 4.3494 SC_EKtot= 4.3494 SC_EPtot = 0.0000 - SC_BOND= 2.4947 SC_ANGLE= 2.5272 SC_DIHED = 2.7293 - SC_14NB= 0.4223 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 295.16 PRESS = 0.0 - Etot = -15548.2373 EKtot = 3483.7295 EPtot = -19031.9668 - BOND = 31.1033 ANGLE = 17.3208 DIHED = 16.1357 - 1-4 NB = 13.8447 1-4 EEL = -635.2656 VDWAALS = 2893.7319 - EELEC = -21368.8377 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60764.2803 - Density = 0.9769 - DV/DL = 1.6248 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 295.02 PRESS = 0.0 - Etot = -15543.7131 EKtot = 3488.2537 EPtot = -19031.9668 - BOND = 31.1033 ANGLE = 17.3208 DIHED = 16.1357 - 1-4 NB = 13.8447 1-4 EEL = -635.2656 VDWAALS = 2893.7319 - EELEC = -21368.8377 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60764.2803 - Density = 0.9781 - DV/DL = 1.6248 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 260.53 - SC_Etot= 5.4361 SC_EKtot= 5.4361 SC_EPtot = 0.0000 - SC_BOND= 2.0780 SC_ANGLE= 4.4644 SC_DIHED = 3.0274 - SC_14NB= 0.1652 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 295.56 PRESS = 0.0 - Etot = -15585.2283 EKtot = 3488.4526 EPtot = -19073.6809 - BOND = 36.7177 ANGLE = 27.3910 DIHED = 15.5674 - 1-4 NB = 14.3519 1-4 EEL = -642.0735 VDWAALS = 2910.7860 - EELEC = -21436.4214 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59886.2555 - Density = 0.9912 - DV/DL = 3.7231 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 295.23 PRESS = 0.0 - Etot = -15582.9092 EKtot = 3490.7717 EPtot = -19073.6809 - BOND = 36.7177 ANGLE = 27.3910 DIHED = 15.5674 - 1-4 NB = 14.3519 1-4 EEL = -642.0735 VDWAALS = 2910.7860 - EELEC = -21436.4214 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59886.2555 - Density = 0.9924 - DV/DL = 3.7231 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 195.69 - SC_Etot= 4.0831 SC_EKtot= 4.0831 SC_EPtot = 0.0000 - SC_BOND= 1.8939 SC_ANGLE= 3.5001 SC_DIHED = 4.4479 - SC_14NB= 0.4798 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 293.66 PRESS = 0.0 - Etot = -15497.8917 EKtot = 3466.0967 EPtot = -18963.9884 - BOND = 30.0338 ANGLE = 20.8712 DIHED = 11.7379 - 1-4 NB = 15.2180 1-4 EEL = -641.5958 VDWAALS = 2760.8748 - EELEC = -21161.1282 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59646.1380 - Density = 0.9952 - DV/DL = -1.7335 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 293.53 PRESS = 0.0 - Etot = -15493.3404 EKtot = 3470.6479 EPtot = -18963.9884 - BOND = 30.0338 ANGLE = 20.8712 DIHED = 11.7379 - 1-4 NB = 15.2180 1-4 EEL = -641.5958 VDWAALS = 2760.8748 - EELEC = -21161.1282 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59646.1380 - Density = 0.9964 - DV/DL = -1.7335 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 270.64 - SC_Etot= 5.6470 SC_EKtot= 5.6470 SC_EPtot = 0.0000 - SC_BOND= 2.4527 SC_ANGLE= 0.9232 SC_DIHED = 3.4710 - SC_14NB= 0.3616 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 302.20 PRESS = 0.0 - Etot = -15423.8003 EKtot = 3566.8198 EPtot = -18990.6201 - BOND = 35.7724 ANGLE = 22.4663 DIHED = 8.7026 - 1-4 NB = 13.1530 1-4 EEL = -632.0828 VDWAALS = 2694.6664 - EELEC = -21133.2980 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60007.5458 - Density = 0.9892 - DV/DL = 6.9393 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 302.10 PRESS = 0.0 - Etot = -15418.6865 EKtot = 3571.9336 EPtot = -18990.6201 - BOND = 35.7724 ANGLE = 22.4663 DIHED = 8.7026 - 1-4 NB = 13.1530 1-4 EEL = -632.0828 VDWAALS = 2694.6664 - EELEC = -21133.2980 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60007.5458 - Density = 0.9904 - DV/DL = 6.9393 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 255.92 - SC_Etot= 5.3399 SC_EKtot= 5.3399 SC_EPtot = 0.0000 - SC_BOND= 2.7367 SC_ANGLE= 3.9675 SC_DIHED = 3.4401 - SC_14NB= 0.2536 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 296.95 PRESS = 0.0 - Etot = -15521.4526 EKtot = 3504.8765 EPtot = -19026.3291 - BOND = 28.2044 ANGLE = 29.6509 DIHED = 19.7163 - 1-4 NB = 16.1864 1-4 EEL = -642.5028 VDWAALS = 2823.4468 - EELEC = -21301.0311 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60033.2979 - Density = 0.9888 - DV/DL = -19.9213 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 297.15 PRESS = 0.0 - Etot = -15512.8618 EKtot = 3513.4673 EPtot = -19026.3291 - BOND = 28.2044 ANGLE = 29.6509 DIHED = 19.7163 - 1-4 NB = 16.1864 1-4 EEL = -642.5028 VDWAALS = 2823.4468 - EELEC = -21301.0311 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60033.2979 - Density = 0.9900 - DV/DL = -19.9213 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 428.80 - SC_Etot= 8.9471 SC_EKtot= 8.9471 SC_EPtot = 0.0000 - SC_BOND= 2.0335 SC_ANGLE= 5.2648 SC_DIHED = 5.4852 - SC_14NB= 0.2763 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 302.52 PRESS = 0.0 - Etot = -15507.4211 EKtot = 3570.6187 EPtot = -19078.0398 - BOND = 35.1085 ANGLE = 21.3426 DIHED = 14.4992 - 1-4 NB = 15.2207 1-4 EEL = -640.9479 VDWAALS = 2785.0140 - EELEC = -21308.2769 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60462.8089 - Density = 0.9818 - DV/DL = 4.0870 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 302.38 PRESS = 0.0 - Etot = -15502.7056 EKtot = 3575.3342 EPtot = -19078.0398 - BOND = 35.1085 ANGLE = 21.3426 DIHED = 14.4992 - 1-4 NB = 15.2207 1-4 EEL = -640.9479 VDWAALS = 2785.0140 - EELEC = -21308.2769 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60462.8089 - Density = 0.9830 - DV/DL = 4.0870 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 311.70 - SC_Etot= 6.5037 SC_EKtot= 6.5037 SC_EPtot = 0.0000 - SC_BOND= 1.3040 SC_ANGLE= 1.4180 SC_DIHED = 2.8359 - SC_14NB= 0.5841 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 292.97 PRESS = 0.0 - Etot = -15572.4448 EKtot = 3457.8696 EPtot = -19030.3144 - BOND = 30.6231 ANGLE = 19.0173 DIHED = 18.5786 - 1-4 NB = 16.7565 1-4 EEL = -643.2906 VDWAALS = 2686.4708 - EELEC = -21158.4702 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59837.3465 - Density = 0.9920 - DV/DL = 3.8338 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 292.89 PRESS = 0.0 - Etot = -15567.3000 EKtot = 3463.0144 EPtot = -19030.3144 - BOND = 30.6231 ANGLE = 19.0173 DIHED = 18.5786 - 1-4 NB = 16.7565 1-4 EEL = -643.2906 VDWAALS = 2686.4708 - EELEC = -21158.4702 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59837.3465 - Density = 0.9932 - DV/DL = 3.8338 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 265.70 - SC_Etot= 5.5439 SC_EKtot= 5.5439 SC_EPtot = 0.0000 - SC_BOND= 1.4991 SC_ANGLE= 2.3585 SC_DIHED = 5.2258 - SC_14NB= 0.4053 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 300.52 PRESS = 0.0 - Etot = -15427.0374 EKtot = 3547.0571 EPtot = -18974.0945 - BOND = 30.4397 ANGLE = 16.9912 DIHED = 17.5102 - 1-4 NB = 15.8328 1-4 EEL = -634.8758 VDWAALS = 2730.8496 - EELEC = -21150.8423 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60478.5041 - Density = 0.9815 - DV/DL = 3.2550 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 300.58 PRESS = 0.0 - Etot = -15420.1287 EKtot = 3553.9658 EPtot = -18974.0945 - BOND = 30.4397 ANGLE = 16.9912 DIHED = 17.5102 - 1-4 NB = 15.8328 1-4 EEL = -634.8758 VDWAALS = 2730.8496 - EELEC = -21150.8423 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60478.5041 - Density = 0.9827 - DV/DL = 3.2550 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 361.49 - SC_Etot= 7.5426 SC_EKtot= 7.5426 SC_EPtot = 0.0000 - SC_BOND= 0.9571 SC_ANGLE= 1.6478 SC_DIHED = 4.8889 - SC_14NB= 0.5867 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 300.76 PRESS = 0.0 - Etot = -15462.5965 EKtot = 3549.9011 EPtot = -19012.4976 - BOND = 35.1208 ANGLE = 21.6002 DIHED = 15.1422 - 1-4 NB = 16.2117 1-4 EEL = -645.4991 VDWAALS = 2885.1099 - EELEC = -21340.1834 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60126.4324 - Density = 0.9872 - DV/DL = -0.9425 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 300.48 PRESS = 0.0 - Etot = -15459.6456 EKtot = 3552.8521 EPtot = -19012.4976 - BOND = 35.1208 ANGLE = 21.6002 DIHED = 15.1422 - 1-4 NB = 16.2117 1-4 EEL = -645.4991 VDWAALS = 2885.1099 - EELEC = -21340.1834 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60126.4324 - Density = 0.9885 - DV/DL = -0.9425 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 154.39 - SC_Etot= 3.2215 SC_EKtot= 3.2215 SC_EPtot = 0.0000 - SC_BOND= 2.7167 SC_ANGLE= 3.4600 SC_DIHED = 3.1746 - SC_14NB= 1.0977 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 292.79 PRESS = 0.0 - Etot = -15489.6160 EKtot = 3455.7996 EPtot = -18945.4155 - BOND = 29.5676 ANGLE = 22.4584 DIHED = 12.2346 - 1-4 NB = 14.8200 1-4 EEL = -641.3737 VDWAALS = 2861.4058 - EELEC = -21244.5283 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60509.2903 - Density = 0.9810 - DV/DL = -3.4336 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 292.70 PRESS = 0.0 - Etot = -15484.5813 EKtot = 3460.8342 EPtot = -18945.4155 - BOND = 29.5676 ANGLE = 22.4584 DIHED = 12.2346 - 1-4 NB = 14.8200 1-4 EEL = -641.3737 VDWAALS = 2861.4058 - EELEC = -21244.5283 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60509.2903 - Density = 0.9822 - DV/DL = -3.4336 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 267.76 - SC_Etot= 5.5869 SC_EKtot= 5.5869 SC_EPtot = 0.0000 - SC_BOND= 2.1017 SC_ANGLE= 2.4254 SC_DIHED = 3.5000 - SC_14NB= 0.2295 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 294.12 PRESS = 0.0 - Etot = -15574.7870 EKtot = 3471.4504 EPtot = -19046.2374 - BOND = 32.3604 ANGLE = 13.5382 DIHED = 15.3580 - 1-4 NB = 15.5206 1-4 EEL = -645.6707 VDWAALS = 2804.6875 - EELEC = -21282.0314 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60749.6614 - Density = 0.9771 - DV/DL = -4.5592 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 293.97 PRESS = 0.0 - Etot = -15570.3971 EKtot = 3475.8403 EPtot = -19046.2374 - BOND = 32.3604 ANGLE = 13.5382 DIHED = 15.3580 - 1-4 NB = 15.5206 1-4 EEL = -645.6707 VDWAALS = 2804.6875 - EELEC = -21282.0314 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60749.6614 - Density = 0.9783 - DV/DL = -4.5592 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 245.13 - SC_Etot= 5.1149 SC_EKtot= 5.1149 SC_EPtot = 0.0000 - SC_BOND= 5.6226 SC_ANGLE= 2.0266 SC_DIHED = 3.4953 - SC_14NB= 0.4776 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 299.54 PRESS = 0.0 - Etot = -15508.7704 EKtot = 3535.4011 EPtot = -19044.1715 - BOND = 33.7832 ANGLE = 22.9085 DIHED = 12.9873 - 1-4 NB = 14.9615 1-4 EEL = -636.6616 VDWAALS = 2695.8771 - EELEC = -21188.0276 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60618.0774 - Density = 0.9792 - DV/DL = -5.6985 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 299.67 PRESS = 0.0 - Etot = -15500.9643 EKtot = 3543.2073 EPtot = -19044.1715 - BOND = 33.7832 ANGLE = 22.9085 DIHED = 12.9873 - 1-4 NB = 14.9615 1-4 EEL = -636.6616 VDWAALS = 2695.8771 - EELEC = -21188.0276 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60618.0774 - Density = 0.9804 - DV/DL = -5.6985 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 381.69 - SC_Etot= 7.9643 SC_EKtot= 7.9643 SC_EPtot = 0.0000 - SC_BOND= 2.3822 SC_ANGLE= 2.4143 SC_DIHED = 3.5238 - SC_14NB= 0.4280 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 296.72 PRESS = 0.0 - Etot = -15434.6241 EKtot = 3502.1243 EPtot = -18936.7483 - BOND = 34.7743 ANGLE = 16.7990 DIHED = 15.7480 - 1-4 NB = 13.1904 1-4 EEL = -636.0520 VDWAALS = 2743.6063 - EELEC = -21124.8142 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60359.8702 - Density = 0.9834 - DV/DL = 12.1212 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 296.60 PRESS = 0.0 - Etot = -15429.7683 EKtot = 3506.9800 EPtot = -18936.7483 - BOND = 34.7743 ANGLE = 16.7990 DIHED = 15.7480 - 1-4 NB = 13.1904 1-4 EEL = -636.0520 VDWAALS = 2743.6063 - EELEC = -21124.8142 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60359.8702 - Density = 0.9846 - DV/DL = 12.1212 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 301.28 - SC_Etot= 6.2863 SC_EKtot= 6.2863 SC_EPtot = 0.0000 - SC_BOND= 2.5574 SC_ANGLE= 2.1179 SC_DIHED = 3.2739 - SC_14NB= 0.4723 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 299.18 PRESS = 0.0 - Etot = -15413.5750 EKtot = 3531.1558 EPtot = -18944.7308 - BOND = 36.6127 ANGLE = 19.2544 DIHED = 14.6129 - 1-4 NB = 15.0208 1-4 EEL = -639.8294 VDWAALS = 2902.3304 - EELEC = -21292.7327 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60381.3639 - Density = 0.9831 - DV/DL = 7.8644 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 299.31 PRESS = 0.0 - Etot = -15405.7643 EKtot = 3538.9666 EPtot = -18944.7308 - BOND = 36.6127 ANGLE = 19.2544 DIHED = 14.6129 - 1-4 NB = 15.0208 1-4 EEL = -639.8294 VDWAALS = 2902.3304 - EELEC = -21292.7327 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60381.3639 - Density = 0.9843 - DV/DL = 7.8644 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 378.00 - SC_Etot= 7.8872 SC_EKtot= 7.8872 SC_EPtot = 0.0000 - SC_BOND= 1.7630 SC_ANGLE= 1.5895 SC_DIHED = 4.8957 - SC_14NB= 0.7689 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 294.01 PRESS = 0.0 - Etot = -15557.4696 EKtot = 3470.1333 EPtot = -19027.6029 - BOND = 29.9220 ANGLE = 19.9672 DIHED = 14.1823 - 1-4 NB = 11.8205 1-4 EEL = -636.2403 VDWAALS = 2761.9606 - EELEC = -21229.2152 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60213.1365 - Density = 0.9858 - DV/DL = 0.9289 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 293.82 PRESS = 0.0 - Etot = -15553.5116 EKtot = 3474.0913 EPtot = -19027.6029 - BOND = 29.9220 ANGLE = 19.9672 DIHED = 14.1823 - 1-4 NB = 11.8205 1-4 EEL = -636.2403 VDWAALS = 2761.9606 - EELEC = -21229.2152 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60213.1365 - Density = 0.9870 - DV/DL = 0.9289 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 236.23 - SC_Etot= 4.9290 SC_EKtot= 4.9290 SC_EPtot = 0.0000 - SC_BOND= 5.1446 SC_ANGLE= 5.5293 SC_DIHED = 2.7594 - SC_14NB= 0.2377 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 296.08 PRESS = 0.0 - Etot = -15507.0848 EKtot = 3494.6057 EPtot = -19001.6905 - BOND = 31.9084 ANGLE = 20.6936 DIHED = 11.3715 - 1-4 NB = 15.6902 1-4 EEL = -637.5069 VDWAALS = 2862.2473 - EELEC = -21306.0947 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60195.7499 - Density = 0.9861 - DV/DL = 4.9598 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 296.05 PRESS = 0.0 - Etot = -15501.2059 EKtot = 3500.4846 EPtot = -19001.6905 - BOND = 31.9084 ANGLE = 20.6936 DIHED = 11.3715 - 1-4 NB = 15.6902 1-4 EEL = -637.5069 VDWAALS = 2862.2473 - EELEC = -21306.0947 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60195.7499 - Density = 0.9873 - DV/DL = 4.9598 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 355.86 - SC_Etot= 7.4253 SC_EKtot= 7.4253 SC_EPtot = 0.0000 - SC_BOND= 2.0223 SC_ANGLE= 3.0507 SC_DIHED = 3.5819 - SC_14NB= 0.6911 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 296.76 PRESS = 0.0 - Etot = -15486.9494 EKtot = 3502.6013 EPtot = -18989.5507 - BOND = 38.3783 ANGLE = 16.4442 DIHED = 19.7943 - 1-4 NB = 16.3019 1-4 EEL = -648.0385 VDWAALS = 2735.5481 - EELEC = -21167.9790 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59930.8013 - Density = 0.9905 - DV/DL = 8.9125 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 296.71 PRESS = 0.0 - Etot = -15481.2975 EKtot = 3508.2532 EPtot = -18989.5507 - BOND = 38.3783 ANGLE = 16.4442 DIHED = 19.7943 - 1-4 NB = 16.3019 1-4 EEL = -648.0385 VDWAALS = 2735.5481 - EELEC = -21167.9790 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59930.8013 - Density = 0.9917 - DV/DL = 8.9125 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 322.71 - SC_Etot= 6.7335 SC_EKtot= 6.7335 SC_EPtot = 0.0000 - SC_BOND= 2.6783 SC_ANGLE= 4.3748 SC_DIHED = 3.6497 - SC_14NB= 0.3373 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 305.29 PRESS = 0.0 - Etot = -15434.3964 EKtot = 3603.3457 EPtot = -19037.7421 - BOND = 26.9196 ANGLE = 15.8510 DIHED = 17.1491 - 1-4 NB = 15.1928 1-4 EEL = -640.6957 VDWAALS = 2663.6814 - EELEC = -21135.8403 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.6715 - Density = 0.9898 - DV/DL = 0.9728 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 305.48 PRESS = 0.0 - Etot = -15425.7748 EKtot = 3611.9673 EPtot = -19037.7421 - BOND = 26.9196 ANGLE = 15.8510 DIHED = 17.1491 - 1-4 NB = 15.1928 1-4 EEL = -640.6957 VDWAALS = 2663.6814 - EELEC = -21135.8403 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.6715 - Density = 0.9910 - DV/DL = 0.9728 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 441.82 - SC_Etot= 9.2188 SC_EKtot= 9.2188 SC_EPtot = 0.0000 - SC_BOND= 1.9366 SC_ANGLE= 3.1091 SC_DIHED = 5.3756 - SC_14NB= 0.0484 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 294.10 PRESS = 0.0 - Etot = -15529.0716 EKtot = 3471.2275 EPtot = -19000.2991 - BOND = 28.4015 ANGLE = 20.4431 DIHED = 17.0109 - 1-4 NB = 15.9083 1-4 EEL = -637.4341 VDWAALS = 2859.9169 - EELEC = -21304.5459 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60011.7303 - Density = 0.9891 - DV/DL = 4.2513 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 294.02 PRESS = 0.0 - Etot = -15523.8714 EKtot = 3476.4277 EPtot = -19000.2991 - BOND = 28.4015 ANGLE = 20.4431 DIHED = 17.0109 - 1-4 NB = 15.9083 1-4 EEL = -637.4341 VDWAALS = 2859.9169 - EELEC = -21304.5459 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60011.7303 - Density = 0.9904 - DV/DL = 4.2513 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 268.59 - SC_Etot= 5.6043 SC_EKtot= 5.6043 SC_EPtot = 0.0000 - SC_BOND= 0.6254 SC_ANGLE= 2.0645 SC_DIHED = 4.7343 - SC_14NB= 0.5659 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 296.98 PRESS = 0.0 - Etot = -15532.0589 EKtot = 3505.1982 EPtot = -19037.2571 - BOND = 28.8989 ANGLE = 19.7685 DIHED = 21.3322 - 1-4 NB = 15.2879 1-4 EEL = -641.1521 VDWAALS = 2684.2670 - EELEC = -21165.6596 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60314.2054 - Density = 0.9842 - DV/DL = -9.1548 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 296.39 PRESS = 0.0 - Etot = -15532.7908 EKtot = 3504.4663 EPtot = -19037.2571 - BOND = 28.8989 ANGLE = 19.7685 DIHED = 21.3322 - 1-4 NB = 15.2879 1-4 EEL = -641.1521 VDWAALS = 2684.2670 - EELEC = -21165.6596 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60314.2054 - Density = 0.9854 - DV/DL = -9.1548 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 217.22 - SC_Etot= 4.5324 SC_EKtot= 4.5324 SC_EPtot = 0.0000 - SC_BOND= 2.0503 SC_ANGLE= 2.8020 SC_DIHED = 3.0485 - SC_14NB= 0.4988 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 297.11 PRESS = 0.0 - Etot = -15471.2123 EKtot = 3506.8135 EPtot = -18978.0258 - BOND = 29.6490 ANGLE = 27.9067 DIHED = 19.2262 - 1-4 NB = 14.5535 1-4 EEL = -642.5023 VDWAALS = 2589.4120 - EELEC = -21016.2710 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60130.4856 - Density = 0.9872 - DV/DL = -3.8469 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 297.09 PRESS = 0.0 - Etot = -15465.2521 EKtot = 3512.7737 EPtot = -18978.0258 - BOND = 29.6490 ANGLE = 27.9067 DIHED = 19.2262 - 1-4 NB = 14.5535 1-4 EEL = -642.5023 VDWAALS = 2589.4120 - EELEC = -21016.2710 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60130.4856 - Density = 0.9884 - DV/DL = -3.8469 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 297.63 - SC_Etot= 6.2102 SC_EKtot= 6.2102 SC_EPtot = 0.0000 - SC_BOND= 4.1015 SC_ANGLE= 1.5856 SC_DIHED = 3.5798 - SC_14NB= 0.0765 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 297.94 PRESS = 0.0 - Etot = -15453.0056 EKtot = 3516.5923 EPtot = -18969.5979 - BOND = 35.8769 ANGLE = 24.5449 DIHED = 17.4541 - 1-4 NB = 15.0307 1-4 EEL = -645.4547 VDWAALS = 2756.3020 - EELEC = -21173.3518 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60335.0172 - Density = 0.9838 - DV/DL = 6.8816 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 298.39 PRESS = 0.0 - Etot = -15441.5286 EKtot = 3528.0693 EPtot = -18969.5979 - BOND = 35.8769 ANGLE = 24.5449 DIHED = 17.4541 - 1-4 NB = 15.0307 1-4 EEL = -645.4547 VDWAALS = 2756.3020 - EELEC = -21173.3518 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60335.0172 - Density = 0.9850 - DV/DL = 6.8816 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 582.66 - SC_Etot= 12.1574 SC_EKtot= 12.1574 SC_EPtot = 0.0000 - SC_BOND= 5.7362 SC_ANGLE= 1.9171 SC_DIHED = 3.7756 - SC_14NB= 0.5579 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 294.89 PRESS = 0.0 - Etot = -15357.5415 EKtot = 3480.5913 EPtot = -18838.1328 - BOND = 29.8325 ANGLE = 26.9188 DIHED = 18.9233 - 1-4 NB = 13.3988 1-4 EEL = -634.0162 VDWAALS = 2702.7675 - EELEC = -20995.9574 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61115.8108 - Density = 0.9713 - DV/DL = 10.1627 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 294.60 PRESS = 0.0 - Etot = -15354.8484 EKtot = 3483.2844 EPtot = -18838.1328 - BOND = 29.8325 ANGLE = 26.9188 DIHED = 18.9233 - 1-4 NB = 13.3988 1-4 EEL = -634.0162 VDWAALS = 2702.7675 - EELEC = -20995.9574 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61115.8108 - Density = 0.9725 - DV/DL = 10.1627 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 198.06 - SC_Etot= 4.1325 SC_EKtot= 4.1325 SC_EPtot = 0.0000 - SC_BOND= 1.0792 SC_ANGLE= 1.0728 SC_DIHED = 3.1259 - SC_14NB= 0.6018 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 301.68 PRESS = 0.0 - Etot = -15362.7559 EKtot = 3560.7256 EPtot = -18923.4815 - BOND = 35.0689 ANGLE = 20.8179 DIHED = 17.5583 - 1-4 NB = 14.3220 1-4 EEL = -643.0906 VDWAALS = 2651.2097 - EELEC = -21019.3678 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60362.7412 - Density = 0.9834 - DV/DL = 7.9464 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 301.63 PRESS = 0.0 - Etot = -15357.0733 EKtot = 3566.4082 EPtot = -18923.4815 - BOND = 35.0689 ANGLE = 20.8179 DIHED = 17.5583 - 1-4 NB = 14.3220 1-4 EEL = -643.0906 VDWAALS = 2651.2097 - EELEC = -21019.3678 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60362.7412 - Density = 0.9846 - DV/DL = 7.9464 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 297.13 - SC_Etot= 6.1999 SC_EKtot= 6.1999 SC_EPtot = 0.0000 - SC_BOND= 2.4734 SC_ANGLE= 1.5394 SC_DIHED = 3.1117 - SC_14NB= 0.8449 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 298.61 PRESS = 0.0 - Etot = -15383.2966 EKtot = 3524.4243 EPtot = -18907.7209 - BOND = 33.9169 ANGLE = 19.7348 DIHED = 13.1421 - 1-4 NB = 13.0542 1-4 EEL = -632.8849 VDWAALS = 2733.9920 - EELEC = -21088.6758 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60180.7867 - Density = 0.9864 - DV/DL = -7.4638 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 298.30 PRESS = 0.0 - Etot = -15380.6320 EKtot = 3527.0889 EPtot = -18907.7209 - BOND = 33.9169 ANGLE = 19.7348 DIHED = 13.1421 - 1-4 NB = 13.0542 1-4 EEL = -632.8849 VDWAALS = 2733.9920 - EELEC = -21088.6758 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60180.7867 - Density = 0.9876 - DV/DL = -7.4638 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 214.92 - SC_Etot= 4.4843 SC_EKtot= 4.4843 SC_EPtot = 0.0000 - SC_BOND= 2.7011 SC_ANGLE= 2.1399 SC_DIHED = 3.7933 - SC_14NB= 0.5463 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 309.82 PRESS = 0.0 - Etot = -15317.2726 EKtot = 3656.7808 EPtot = -18974.0534 - BOND = 26.3121 ANGLE = 18.6672 DIHED = 14.0310 - 1-4 NB = 16.4556 1-4 EEL = -636.9084 VDWAALS = 2720.7785 - EELEC = -21133.3893 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60205.4085 - Density = 0.9860 - DV/DL = 3.3656 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 309.67 PRESS = 0.0 - Etot = -15312.5673 EKtot = 3661.4861 EPtot = -18974.0534 - BOND = 26.3121 ANGLE = 18.6672 DIHED = 14.0310 - 1-4 NB = 16.4556 1-4 EEL = -636.9084 VDWAALS = 2720.7785 - EELEC = -21133.3893 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60205.4085 - Density = 0.9872 - DV/DL = 3.3656 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 238.95 - SC_Etot= 4.9858 SC_EKtot= 4.9858 SC_EPtot = 0.0000 - SC_BOND= 4.6570 SC_ANGLE= 4.7663 SC_DIHED = 3.0466 - SC_14NB= 0.6378 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 296.09 PRESS = 0.0 - Etot = -15533.3642 EKtot = 3494.7327 EPtot = -19028.0969 - BOND = 27.5358 ANGLE = 16.2245 DIHED = 12.2561 - 1-4 NB = 15.5496 1-4 EEL = -640.7943 VDWAALS = 2831.8689 - EELEC = -21290.7375 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60047.1522 - Density = 0.9886 - DV/DL = 9.6314 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 296.12 PRESS = 0.0 - Etot = -15526.8950 EKtot = 3501.2019 EPtot = -19028.0969 - BOND = 27.5358 ANGLE = 16.2245 DIHED = 12.2561 - 1-4 NB = 15.5496 1-4 EEL = -640.7943 VDWAALS = 2831.8689 - EELEC = -21290.7375 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60047.1522 - Density = 0.9898 - DV/DL = 9.6314 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 411.70 - SC_Etot= 8.5904 SC_EKtot= 8.5904 SC_EPtot = 0.0000 - SC_BOND= 2.5032 SC_ANGLE= 2.5947 SC_DIHED = 3.2722 - SC_14NB= 1.2105 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 306.77 PRESS = 0.0 - Etot = -15413.4378 EKtot = 3620.8003 EPtot = -19034.2381 - BOND = 26.6503 ANGLE = 17.6656 DIHED = 15.4236 - 1-4 NB = 12.9957 1-4 EEL = -634.6447 VDWAALS = 2804.9228 - EELEC = -21277.2515 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60028.7682 - Density = 0.9889 - DV/DL = -1.6976 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 306.99 PRESS = 0.0 - Etot = -15404.3997 EKtot = 3629.8384 EPtot = -19034.2381 - BOND = 26.6503 ANGLE = 17.6656 DIHED = 15.4236 - 1-4 NB = 12.9957 1-4 EEL = -634.6447 VDWAALS = 2804.9228 - EELEC = -21277.2515 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60028.7682 - Density = 0.9901 - DV/DL = -1.6976 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 466.29 - SC_Etot= 9.7293 SC_EKtot= 9.7293 SC_EPtot = 0.0000 - SC_BOND= 2.6653 SC_ANGLE= 2.7708 SC_DIHED = 3.2879 - SC_14NB= 0.4143 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 296.55 PRESS = 0.0 - Etot = -15542.6670 EKtot = 3500.1086 EPtot = -19042.7756 - BOND = 26.9795 ANGLE = 19.4653 DIHED = 14.6233 - 1-4 NB = 12.0020 1-4 EEL = -631.8232 VDWAALS = 2749.1437 - EELEC = -21233.1662 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59949.9089 - Density = 0.9902 - DV/DL = 0.4663 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 296.62 PRESS = 0.0 - Etot = -15535.6570 EKtot = 3507.1187 EPtot = -19042.7756 - BOND = 26.9795 ANGLE = 19.4653 DIHED = 14.6233 - 1-4 NB = 12.0020 1-4 EEL = -631.8232 VDWAALS = 2749.1437 - EELEC = -21233.1662 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59949.9089 - Density = 0.9914 - DV/DL = 0.4663 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 347.85 - SC_Etot= 7.2581 SC_EKtot= 7.2581 SC_EPtot = 0.0000 - SC_BOND= 4.6734 SC_ANGLE= 3.1047 SC_DIHED = 3.3662 - SC_14NB= 0.4703 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 290.46 PRESS = 0.0 - Etot = -15639.4167 EKtot = 3428.2507 EPtot = -19067.6674 - BOND = 29.9562 ANGLE = 12.8858 DIHED = 13.7700 - 1-4 NB = 15.0424 1-4 EEL = -638.6301 VDWAALS = 2787.6769 - EELEC = -21288.3685 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59747.6936 - Density = 0.9935 - DV/DL = 1.0446 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 290.74 PRESS = 0.0 - Etot = -15630.0534 EKtot = 3437.6140 EPtot = -19067.6674 - BOND = 29.9562 ANGLE = 12.8858 DIHED = 13.7700 - 1-4 NB = 15.0424 1-4 EEL = -638.6301 VDWAALS = 2787.6769 - EELEC = -21288.3685 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59747.6936 - Density = 0.9947 - DV/DL = 1.0446 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 470.83 - SC_Etot= 9.8240 SC_EKtot= 9.8240 SC_EPtot = 0.0000 - SC_BOND= 2.8632 SC_ANGLE= 2.5686 SC_DIHED = 2.7598 - SC_14NB= 0.3074 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 302.29 PRESS = 0.0 - Etot = -15433.4452 EKtot = 3567.8845 EPtot = -19001.3297 - BOND = 31.1028 ANGLE = 22.1711 DIHED = 21.0237 - 1-4 NB = 14.4824 1-4 EEL = -645.4976 VDWAALS = 2781.0816 - EELEC = -21225.6937 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60080.5105 - Density = 0.9880 - DV/DL = 9.2542 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 302.37 PRESS = 0.0 - Etot = -15426.1640 EKtot = 3575.1658 EPtot = -19001.3297 - BOND = 31.1028 ANGLE = 22.1711 DIHED = 21.0237 - 1-4 NB = 14.4824 1-4 EEL = -645.4976 VDWAALS = 2781.0816 - EELEC = -21225.6937 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60080.5105 - Density = 0.9892 - DV/DL = 9.2542 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 353.88 - SC_Etot= 7.3840 SC_EKtot= 7.3840 SC_EPtot = 0.0000 - SC_BOND= 1.8558 SC_ANGLE= 3.3881 SC_DIHED = 4.3302 - SC_14NB= 0.1387 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 292.86 PRESS = 0.0 - Etot = -15499.8588 EKtot = 3456.6616 EPtot = -18956.5204 - BOND = 31.4669 ANGLE = 18.5686 DIHED = 17.6542 - 1-4 NB = 17.8696 1-4 EEL = -646.8077 VDWAALS = 2737.4706 - EELEC = -21132.7425 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60101.6594 - Density = 0.9877 - DV/DL = -2.2144 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 292.81 PRESS = 0.0 - Etot = -15494.3485 EKtot = 3462.1719 EPtot = -18956.5204 - BOND = 31.4669 ANGLE = 18.5686 DIHED = 17.6542 - 1-4 NB = 17.8696 1-4 EEL = -646.8077 VDWAALS = 2737.4706 - EELEC = -21132.7425 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60101.6594 - Density = 0.9889 - DV/DL = -2.2144 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 270.76 - SC_Etot= 5.6495 SC_EKtot= 5.6495 SC_EPtot = 0.0000 - SC_BOND= 5.3095 SC_ANGLE= 4.0272 SC_DIHED = 4.5409 - SC_14NB= 0.4807 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 298.00 PRESS = 0.0 - Etot = -15383.9547 EKtot = 3517.2930 EPtot = -18901.2477 - BOND = 36.9085 ANGLE = 26.5226 DIHED = 19.0714 - 1-4 NB = 15.4916 1-4 EEL = -650.9111 VDWAALS = 2912.5299 - EELEC = -21260.8605 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60260.0015 - Density = 0.9851 - DV/DL = -1.4313 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 297.90 PRESS = 0.0 - Etot = -15378.9669 EKtot = 3522.2808 EPtot = -18901.2477 - BOND = 36.9085 ANGLE = 26.5226 DIHED = 19.0714 - 1-4 NB = 15.4916 1-4 EEL = -650.9111 VDWAALS = 2912.5299 - EELEC = -21260.8605 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60260.0015 - Density = 0.9863 - DV/DL = -1.4313 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 268.35 - SC_Etot= 5.5993 SC_EKtot= 5.5993 SC_EPtot = 0.0000 - SC_BOND= 6.0027 SC_ANGLE= 1.2561 SC_DIHED = 3.5188 - SC_14NB= 0.6482 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 300.03 PRESS = 0.0 - Etot = -15515.7273 EKtot = 3541.2012 EPtot = -19056.9285 - BOND = 25.1397 ANGLE = 17.9503 DIHED = 17.5789 - 1-4 NB = 13.8097 1-4 EEL = -637.3433 VDWAALS = 2763.9411 - EELEC = -21258.0049 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60297.9323 - Density = 0.9844 - DV/DL = -8.2453 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 299.77 PRESS = 0.0 - Etot = -15512.5080 EKtot = 3544.4204 EPtot = -19056.9285 - BOND = 25.1397 ANGLE = 17.9503 DIHED = 17.5789 - 1-4 NB = 13.8097 1-4 EEL = -637.3433 VDWAALS = 2763.9411 - EELEC = -21258.0049 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60297.9323 - Density = 0.9857 - DV/DL = -8.2453 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 168.97 - SC_Etot= 3.5257 SC_EKtot= 3.5257 SC_EPtot = 0.0000 - SC_BOND= 2.5084 SC_ANGLE= 3.0323 SC_DIHED = 3.5302 - SC_14NB= 0.8404 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 298.03 PRESS = 0.0 - Etot = -15406.8997 EKtot = 3517.5938 EPtot = -18924.4935 - BOND = 35.7092 ANGLE = 17.6911 DIHED = 17.3862 - 1-4 NB = 13.5981 1-4 EEL = -638.0464 VDWAALS = 2817.2540 - EELEC = -21188.0856 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60161.2793 - Density = 0.9867 - DV/DL = 1.4758 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 297.97 PRESS = 0.0 - Etot = -15401.3883 EKtot = 3523.1052 EPtot = -18924.4935 - BOND = 35.7092 ANGLE = 17.6911 DIHED = 17.3862 - 1-4 NB = 13.5981 1-4 EEL = -638.0464 VDWAALS = 2817.2540 - EELEC = -21188.0856 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60161.2793 - Density = 0.9879 - DV/DL = 1.4758 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 276.73 - SC_Etot= 5.7740 SC_EKtot= 5.7740 SC_EPtot = 0.0000 - SC_BOND= 11.6360 SC_ANGLE= 2.7947 SC_DIHED = 5.3684 - SC_14NB= 0.5283 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 293.21 PRESS = 0.0 - Etot = -15530.9050 EKtot = 3460.7817 EPtot = -18991.6867 - BOND = 34.3091 ANGLE = 13.9648 DIHED = 18.2250 - 1-4 NB = 15.2944 1-4 EEL = -641.8928 VDWAALS = 2804.4710 - EELEC = -21236.0583 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60159.4250 - Density = 0.9867 - DV/DL = 0.8874 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 293.23 PRESS = 0.0 - Etot = -15524.5527 EKtot = 3467.1340 EPtot = -18991.6867 - BOND = 34.3091 ANGLE = 13.9648 DIHED = 18.2250 - 1-4 NB = 15.2944 1-4 EEL = -641.8928 VDWAALS = 2804.4710 - EELEC = -21236.0583 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60159.4250 - Density = 0.9879 - DV/DL = 0.8874 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 331.80 - SC_Etot= 6.9232 SC_EKtot= 6.9232 SC_EPtot = 0.0000 - SC_BOND= 2.8983 SC_ANGLE= 7.1115 SC_DIHED = 4.3702 - SC_14NB= 0.3035 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 296.23 PRESS = 0.0 - Etot = -15589.8507 EKtot = 3496.3313 EPtot = -19086.1820 - BOND = 30.3982 ANGLE = 20.5315 DIHED = 15.0244 - 1-4 NB = 15.3741 1-4 EEL = -639.5727 VDWAALS = 2788.9036 - EELEC = -21316.8410 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60394.3094 - Density = 0.9829 - DV/DL = 3.7991 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 296.26 PRESS = 0.0 - Etot = -15583.3148 EKtot = 3502.8672 EPtot = -19086.1820 - BOND = 30.3982 ANGLE = 20.5315 DIHED = 15.0244 - 1-4 NB = 15.3741 1-4 EEL = -639.5727 VDWAALS = 2788.9036 - EELEC = -21316.8410 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60394.3094 - Density = 0.9841 - DV/DL = 3.7991 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 314.49 - SC_Etot= 6.5619 SC_EKtot= 6.5619 SC_EPtot = 0.0000 - SC_BOND= 2.9404 SC_ANGLE= 1.6820 SC_DIHED = 3.0071 - SC_14NB= 0.2251 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 298.08 PRESS = 0.0 - Etot = -15484.5033 EKtot = 3518.2505 EPtot = -19002.7538 - BOND = 35.1745 ANGLE = 22.8808 DIHED = 18.7159 - 1-4 NB = 16.2878 1-4 EEL = -641.4276 VDWAALS = 2606.8208 - EELEC = -21061.2060 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60209.7341 - Density = 0.9859 - DV/DL = -17.6273 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 297.65 PRESS = 0.0 - Etot = -15483.3900 EKtot = 3519.3638 EPtot = -19002.7538 - BOND = 35.1745 ANGLE = 22.8808 DIHED = 18.7159 - 1-4 NB = 16.2878 1-4 EEL = -641.4276 VDWAALS = 2606.8208 - EELEC = -21061.2060 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60209.7341 - Density = 0.9871 - DV/DL = -17.6273 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 185.17 - SC_Etot= 3.8636 SC_EKtot= 3.8636 SC_EPtot = 0.0000 - SC_BOND= 3.3943 SC_ANGLE= 2.7830 SC_DIHED = 3.4973 - SC_14NB= 0.5052 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 296.27 PRESS = 0.0 - Etot = -15413.0056 EKtot = 3496.8254 EPtot = -18909.8311 - BOND = 31.9147 ANGLE = 20.5774 DIHED = 24.3530 - 1-4 NB = 13.9314 1-4 EEL = -644.6414 VDWAALS = 2766.1373 - EELEC = -21122.1035 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60510.8887 - Density = 0.9810 - DV/DL = 7.5787 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 296.19 PRESS = 0.0 - Etot = -15407.7227 EKtot = 3502.1084 EPtot = -18909.8311 - BOND = 31.9147 ANGLE = 20.5774 DIHED = 24.3530 - 1-4 NB = 13.9314 1-4 EEL = -644.6414 VDWAALS = 2766.1373 - EELEC = -21122.1035 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60510.8887 - Density = 0.9822 - DV/DL = 7.5787 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 293.71 - SC_Etot= 6.1285 SC_EKtot= 6.1285 SC_EPtot = 0.0000 - SC_BOND= 2.6897 SC_ANGLE= 2.1868 SC_DIHED = 3.1631 - SC_14NB= 0.6253 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 291.46 PRESS = 0.0 - Etot = -15536.6659 EKtot = 3440.1384 EPtot = -18976.8043 - BOND = 27.2030 ANGLE = 16.7960 DIHED = 20.8792 - 1-4 NB = 14.8509 1-4 EEL = -648.3021 VDWAALS = 2895.1868 - EELEC = -21303.4181 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59854.6161 - Density = 0.9917 - DV/DL = -0.8611 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 291.45 PRESS = 0.0 - Etot = -15530.7479 EKtot = 3446.0564 EPtot = -18976.8043 - BOND = 27.2030 ANGLE = 16.7960 DIHED = 20.8792 - 1-4 NB = 14.8509 1-4 EEL = -648.3021 VDWAALS = 2895.1868 - EELEC = -21303.4181 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59854.6161 - Density = 0.9930 - DV/DL = -0.8611 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 308.32 - SC_Etot= 6.4332 SC_EKtot= 6.4332 SC_EPtot = 0.0000 - SC_BOND= 2.6677 SC_ANGLE= 4.0608 SC_DIHED = 4.9656 - SC_14NB= 0.3888 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 301.74 PRESS = 0.0 - Etot = -15526.8207 EKtot = 3561.4287 EPtot = -19088.2494 - BOND = 33.2726 ANGLE = 24.1968 DIHED = 12.1161 - 1-4 NB = 18.2686 1-4 EEL = -646.5062 VDWAALS = 2796.2596 - EELEC = -21325.8570 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59967.0439 - Density = 0.9899 - DV/DL = -4.4773 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 301.54 PRESS = 0.0 - Etot = -15522.8832 EKtot = 3565.3662 EPtot = -19088.2494 - BOND = 33.2726 ANGLE = 24.1968 DIHED = 12.1161 - 1-4 NB = 18.2686 1-4 EEL = -646.5062 VDWAALS = 2796.2596 - EELEC = -21325.8570 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59967.0439 - Density = 0.9911 - DV/DL = -4.4773 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 191.27 - SC_Etot= 3.9910 SC_EKtot= 3.9910 SC_EPtot = 0.0000 - SC_BOND= 1.4871 SC_ANGLE= 3.2551 SC_DIHED = 4.1217 - SC_14NB= 0.7739 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 297.74 PRESS = 0.0 - Etot = -15645.2697 EKtot = 3514.1570 EPtot = -19159.4267 - BOND = 27.0435 ANGLE = 23.1178 DIHED = 15.8799 - 1-4 NB = 13.6238 1-4 EEL = -634.3877 VDWAALS = 2842.4516 - EELEC = -21447.1555 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59698.3416 - Density = 0.9943 - DV/DL = -10.6982 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 297.55 PRESS = 0.0 - Etot = -15641.2990 EKtot = 3518.1277 EPtot = -19159.4267 - BOND = 27.0435 ANGLE = 23.1178 DIHED = 15.8799 - 1-4 NB = 13.6238 1-4 EEL = -634.3877 VDWAALS = 2842.4516 - EELEC = -21447.1555 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59698.3416 - Density = 0.9956 - DV/DL = -10.6982 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 214.34 - SC_Etot= 4.4724 SC_EKtot= 4.4724 SC_EPtot = 0.0000 - SC_BOND= 5.1615 SC_ANGLE= 2.8297 SC_DIHED = 3.7142 - SC_14NB= 1.1001 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 304.51 PRESS = 0.0 - Etot = -15455.8524 EKtot = 3594.0996 EPtot = -19049.9521 - BOND = 28.8655 ANGLE = 17.5859 DIHED = 18.0901 - 1-4 NB = 12.8336 1-4 EEL = -635.2502 VDWAALS = 2726.7512 - EELEC = -21218.8281 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59823.9073 - Density = 0.9922 - DV/DL = 7.5158 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 304.16 PRESS = 0.0 - Etot = -15453.5927 EKtot = 3596.3594 EPtot = -19049.9521 - BOND = 28.8655 ANGLE = 17.5859 DIHED = 18.0901 - 1-4 NB = 12.8336 1-4 EEL = -635.2502 VDWAALS = 2726.7512 - EELEC = -21218.8281 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59823.9073 - Density = 0.9935 - DV/DL = 7.5158 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 167.35 - SC_Etot= 3.4919 SC_EKtot= 3.4919 SC_EPtot = 0.0000 - SC_BOND= 0.8854 SC_ANGLE= 1.9589 SC_DIHED = 4.8120 - SC_14NB= 0.3452 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 296.50 PRESS = 0.0 - Etot = -15699.3894 EKtot = 3499.5361 EPtot = -19198.9256 - BOND = 33.5014 ANGLE = 22.2427 DIHED = 12.7689 - 1-4 NB = 15.3428 1-4 EEL = -643.4819 VDWAALS = 2749.9613 - EELEC = -21389.2607 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59688.8051 - Density = 0.9945 - DV/DL = -7.5015 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 296.63 PRESS = 0.0 - Etot = -15691.5857 EKtot = 3507.3398 EPtot = -19198.9256 - BOND = 33.5014 ANGLE = 22.2427 DIHED = 12.7689 - 1-4 NB = 15.3428 1-4 EEL = -643.4819 VDWAALS = 2749.9613 - EELEC = -21389.2607 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59688.8051 - Density = 0.9957 - DV/DL = -7.5015 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 462.76 - SC_Etot= 9.6557 SC_EKtot= 9.6557 SC_EPtot = 0.0000 - SC_BOND= 1.1285 SC_ANGLE= 1.7889 SC_DIHED = 3.9518 - SC_14NB= 0.7244 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 302.95 PRESS = 0.0 - Etot = -15483.0594 EKtot = 3575.7241 EPtot = -19058.7835 - BOND = 33.0908 ANGLE = 18.9403 DIHED = 12.3528 - 1-4 NB = 14.0434 1-4 EEL = -638.1747 VDWAALS = 2752.0060 - EELEC = -21251.0422 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59985.0833 - Density = 0.9896 - DV/DL = 5.3243 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 302.83 PRESS = 0.0 - Etot = -15478.1629 EKtot = 3580.6206 EPtot = -19058.7835 - BOND = 33.0908 ANGLE = 18.9403 DIHED = 12.3528 - 1-4 NB = 14.0434 1-4 EEL = -638.1747 VDWAALS = 2752.0060 - EELEC = -21251.0422 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59985.0833 - Density = 0.9908 - DV/DL = 5.3243 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 252.36 - SC_Etot= 5.2655 SC_EKtot= 5.2655 SC_EPtot = 0.0000 - SC_BOND= 1.4796 SC_ANGLE= 3.4318 SC_DIHED = 4.5075 - SC_14NB= 1.1534 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 296.32 PRESS = 0.0 - Etot = -15414.3576 EKtot = 3497.4404 EPtot = -18911.7980 - BOND = 29.4553 ANGLE = 22.0700 DIHED = 15.0880 - 1-4 NB = 13.5837 1-4 EEL = -643.7162 VDWAALS = 2850.0116 - EELEC = -21198.2904 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59903.1342 - Density = 0.9909 - DV/DL = -5.5096 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 296.51 PRESS = 0.0 - Etot = -15405.9342 EKtot = 3505.8638 EPtot = -18911.7980 - BOND = 29.4553 ANGLE = 22.0700 DIHED = 15.0880 - 1-4 NB = 13.5837 1-4 EEL = -643.7162 VDWAALS = 2850.0116 - EELEC = -21198.2904 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59903.1342 - Density = 0.9921 - DV/DL = -5.5096 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 458.16 - SC_Etot= 9.5597 SC_EKtot= 9.5597 SC_EPtot = 0.0000 - SC_BOND= 1.9339 SC_ANGLE= 1.4616 SC_DIHED = 4.5138 - SC_14NB= 0.2590 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 298.95 PRESS = 0.0 - Etot = -15580.5629 EKtot = 3528.5073 EPtot = -19109.0702 - BOND = 30.5092 ANGLE = 17.6477 DIHED = 12.2229 - 1-4 NB = 17.2563 1-4 EEL = -642.5266 VDWAALS = 2817.1279 - EELEC = -21361.3077 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59974.3345 - Density = 0.9898 - DV/DL = 0.3862 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 298.78 PRESS = 0.0 - Etot = -15576.3549 EKtot = 3532.7153 EPtot = -19109.0702 - BOND = 30.5092 ANGLE = 17.6477 DIHED = 12.2229 - 1-4 NB = 17.2563 1-4 EEL = -642.5266 VDWAALS = 2817.1279 - EELEC = -21361.3077 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59974.3345 - Density = 0.9910 - DV/DL = 0.3862 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 230.45 - SC_Etot= 4.8084 SC_EKtot= 4.8084 SC_EPtot = 0.0000 - SC_BOND= 4.8824 SC_ANGLE= 2.8630 SC_DIHED = 3.3759 - SC_14NB= 0.3783 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 296.29 PRESS = 0.0 - Etot = -15572.8085 EKtot = 3497.1040 EPtot = -19069.9125 - BOND = 30.5389 ANGLE = 23.6033 DIHED = 15.9629 - 1-4 NB = 13.8647 1-4 EEL = -646.0494 VDWAALS = 2791.3709 - EELEC = -21299.2039 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59838.5491 - Density = 0.9920 - DV/DL = 11.1974 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 296.22 PRESS = 0.0 - Etot = -15567.4245 EKtot = 3502.4880 EPtot = -19069.9125 - BOND = 30.5389 ANGLE = 23.6033 DIHED = 15.9629 - 1-4 NB = 13.8647 1-4 EEL = -646.0494 VDWAALS = 2791.3709 - EELEC = -21299.2039 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59838.5491 - Density = 0.9932 - DV/DL = 11.1974 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 282.81 - SC_Etot= 5.9011 SC_EKtot= 5.9011 SC_EPtot = 0.0000 - SC_BOND= 2.4633 SC_ANGLE= 3.0458 SC_DIHED = 2.8068 - SC_14NB= 0.3722 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 301.93 PRESS = 0.0 - Etot = -15431.4788 EKtot = 3563.6343 EPtot = -18995.1131 - BOND = 33.1088 ANGLE = 16.5587 DIHED = 14.8240 - 1-4 NB = 13.4931 1-4 EEL = -637.2379 VDWAALS = 2869.4238 - EELEC = -21305.2836 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59164.6252 - Density = 1.0033 - DV/DL = -1.8893 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 301.73 PRESS = 0.0 - Etot = -15427.5149 EKtot = 3567.5981 EPtot = -18995.1131 - BOND = 33.1088 ANGLE = 16.5587 DIHED = 14.8240 - 1-4 NB = 13.4931 1-4 EEL = -637.2379 VDWAALS = 2869.4238 - EELEC = -21305.2836 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59164.6252 - Density = 1.0045 - DV/DL = -1.8893 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 203.11 - SC_Etot= 4.2379 SC_EKtot= 4.2379 SC_EPtot = 0.0000 - SC_BOND= 2.7669 SC_ANGLE= 2.2392 SC_DIHED = 4.2452 - SC_14NB= 1.0177 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 296.85 PRESS = 0.0 - Etot = -15550.0587 EKtot = 3503.7149 EPtot = -19053.7736 - BOND = 31.6478 ANGLE = 20.4605 DIHED = 16.9327 - 1-4 NB = 14.9639 1-4 EEL = -640.6420 VDWAALS = 2800.2844 - EELEC = -21297.4210 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60182.8343 - Density = 0.9864 - DV/DL = 2.0793 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 9.99 PRESS = 0.0 - Etot = 391.6582 EKtot = 117.8841 EPtot = 283.9156 - BOND = 3.7475 ANGLE = 3.6541 DIHED = 3.2456 - 1-4 NB = 1.4412 1-4 EEL = 4.2984 VDWAALS = 140.6186 - EELEC = 411.8429 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 351.6820 - Density = 0.0058 - DV/DL = 9.5532 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 296.79 PRESS = 0.0 - Etot = -15544.6341 EKtot = 3509.1395 EPtot = -19053.7736 - BOND = 31.6478 ANGLE = 20.4605 DIHED = 16.9327 - 1-4 NB = 14.9639 1-4 EEL = -640.6420 VDWAALS = 2800.2844 - EELEC = -21297.4210 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60182.8343 - Density = 0.9876 - DV/DL = 2.0793 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 295.63 - SC_Etot= 16.2189 SC_EKtot= 6.1684 SC_EPtot = 10.0504 - SC_BOND= 2.7842 SC_ANGLE= 2.9180 SC_DIHED = 3.9251 - SC_14NB= 0.5248 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 9.99 PRESS = 0.0 - Etot = 391.8887 EKtot = 118.1412 EPtot = 283.9156 - BOND = 3.7475 ANGLE = 3.6541 DIHED = 3.2456 - 1-4 NB = 1.4412 1-4 EEL = 4.2984 VDWAALS = 140.6186 - EELEC = 411.8429 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 351.6820 - Density = 0.0058 - DV/DL = 9.5532 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 93.56 - SC_Etot= 3.2305 SC_EKtot= 1.9522 SC_EPtot = 2.5200 - SC_BOND= 1.6716 SC_ANGLE= 1.2768 SC_DIHED = 0.9404 - SC_14NB= 0.2883 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 9.99 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 2.0601 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3352 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 2.0601 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 306.62 PRESS = 0.0 - Etot = -15587.3614 EKtot = 3618.9968 EPtot = -19206.3582 - BOND = 35.8221 ANGLE = 15.8754 DIHED = 15.3203 - 1-4 NB = 18.5475 1-4 EEL = -641.2243 VDWAALS = 2794.3156 - EELEC = -21445.0149 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59439.4184 - Density = 0.9987 - DV/DL = 20.3479 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 306.42 PRESS = 0.0 - Etot = -15583.3028 EKtot = 3623.0554 EPtot = -19206.3582 - BOND = 35.8221 ANGLE = 15.8754 DIHED = 15.3203 - 1-4 NB = 18.5475 1-4 EEL = -641.2243 VDWAALS = 2794.3156 - EELEC = -21445.0149 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59439.4184 - Density = 0.9999 - DV/DL = 20.3479 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 203.25 - SC_Etot= 4.2409 SC_EKtot= 4.2409 SC_EPtot = 0.0000 - SC_BOND= 4.1756 SC_ANGLE= 2.7230 SC_DIHED = 3.0641 - SC_14NB= 0.1579 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 298.74 PRESS = 0.0 - Etot = -15574.7084 EKtot = 3526.0237 EPtot = -19100.7321 - BOND = 28.4592 ANGLE = 21.7841 DIHED = 13.0398 - 1-4 NB = 16.5396 1-4 EEL = -637.5326 VDWAALS = 2845.3123 - EELEC = -21388.3344 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59691.8156 - Density = 0.9944 - DV/DL = -6.3467 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 298.67 PRESS = 0.0 - Etot = -15569.3212 EKtot = 3531.4109 EPtot = -19100.7321 - BOND = 28.4592 ANGLE = 21.7841 DIHED = 13.0398 - 1-4 NB = 16.5396 1-4 EEL = -637.5326 VDWAALS = 2845.3123 - EELEC = -21388.3344 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59691.8156 - Density = 0.9957 - DV/DL = -6.3467 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 279.35 - SC_Etot= 5.8287 SC_EKtot= 5.8287 SC_EPtot = 0.0000 - SC_BOND= 2.3309 SC_ANGLE= 4.1397 SC_DIHED = 3.5945 - SC_14NB= 0.0237 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 297.54 PRESS = 0.0 - Etot = -15588.0280 EKtot = 3511.8096 EPtot = -19099.8376 - BOND = 30.8339 ANGLE = 21.2562 DIHED = 18.0715 - 1-4 NB = 13.3514 1-4 EEL = -638.3270 VDWAALS = 2751.0153 - EELEC = -21296.0389 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59802.3820 - Density = 0.9926 - DV/DL = 3.7396 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 297.45 PRESS = 0.0 - Etot = -15582.8820 EKtot = 3516.9556 EPtot = -19099.8376 - BOND = 30.8339 ANGLE = 21.2562 DIHED = 18.0715 - 1-4 NB = 13.3514 1-4 EEL = -638.3270 VDWAALS = 2751.0153 - EELEC = -21296.0389 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59802.3820 - Density = 0.9938 - DV/DL = 3.7396 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 266.89 - SC_Etot= 5.5688 SC_EKtot= 5.5688 SC_EPtot = 0.0000 - SC_BOND= 2.6490 SC_ANGLE= 2.7823 SC_DIHED = 3.6529 - SC_14NB= 0.5033 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 297.24 PRESS = 0.0 - Etot = -15573.6368 EKtot = 3508.2722 EPtot = -19081.9090 - BOND = 36.3698 ANGLE = 15.5941 DIHED = 11.5189 - 1-4 NB = 13.5959 1-4 EEL = -636.2907 VDWAALS = 2796.7748 - EELEC = -21319.4717 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59943.0576 - Density = 0.9903 - DV/DL = 10.1933 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 297.25 PRESS = 0.0 - Etot = -15567.2662 EKtot = 3514.6428 EPtot = -19081.9090 - BOND = 36.3698 ANGLE = 15.5941 DIHED = 11.5189 - 1-4 NB = 13.5959 1-4 EEL = -636.2907 VDWAALS = 2796.7748 - EELEC = -21319.4717 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59943.0576 - Density = 0.9915 - DV/DL = 10.1933 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 361.08 - SC_Etot= 7.5342 SC_EKtot= 7.5342 SC_EPtot = 0.0000 - SC_BOND= 0.8942 SC_ANGLE= 1.1044 SC_DIHED = 5.1435 - SC_14NB= 0.2138 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 305.78 PRESS = 0.0 - Etot = -15393.8534 EKtot = 3609.0742 EPtot = -19002.9276 - BOND = 36.4994 ANGLE = 23.5213 DIHED = 15.3866 - 1-4 NB = 15.5811 1-4 EEL = -638.2697 VDWAALS = 2770.7122 - EELEC = -21226.3587 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59491.8515 - Density = 0.9978 - DV/DL = -4.7895 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 305.83 PRESS = 0.0 - Etot = -15386.8520 EKtot = 3616.0757 EPtot = -19002.9276 - BOND = 36.4994 ANGLE = 23.5213 DIHED = 15.3866 - 1-4 NB = 15.5811 1-4 EEL = -638.2697 VDWAALS = 2770.7122 - EELEC = -21226.3587 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59491.8515 - Density = 0.9990 - DV/DL = -4.7895 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 350.21 - SC_Etot= 7.3073 SC_EKtot= 7.3073 SC_EPtot = 0.0000 - SC_BOND= 1.0925 SC_ANGLE= 3.8127 SC_DIHED = 3.4072 - SC_14NB= 0.6064 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 296.80 PRESS = 0.0 - Etot = -15447.5984 EKtot = 3503.1489 EPtot = -18950.7474 - BOND = 33.6948 ANGLE = 22.1232 DIHED = 17.7955 - 1-4 NB = 14.3897 1-4 EEL = -635.3484 VDWAALS = 2762.7336 - EELEC = -21166.1358 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59724.4778 - Density = 0.9939 - DV/DL = 1.0373 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 296.80 PRESS = 0.0 - Etot = -15441.4891 EKtot = 3509.2583 EPtot = -18950.7474 - BOND = 33.6948 ANGLE = 22.1232 DIHED = 17.7955 - 1-4 NB = 14.3897 1-4 EEL = -635.3484 VDWAALS = 2762.7336 - EELEC = -21166.1358 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59724.4778 - Density = 0.9951 - DV/DL = 1.0373 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 341.54 - SC_Etot= 7.1264 SC_EKtot= 7.1264 SC_EPtot = 0.0000 - SC_BOND= 1.8639 SC_ANGLE= 3.6016 SC_DIHED = 7.0484 - SC_14NB= 0.2055 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 301.50 PRESS = 0.0 - Etot = -15417.4698 EKtot = 3558.6035 EPtot = -18976.0733 - BOND = 33.0038 ANGLE = 19.2656 DIHED = 15.8711 - 1-4 NB = 15.5328 1-4 EEL = -645.1631 VDWAALS = 2820.0618 - EELEC = -21234.6451 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59886.8785 - Density = 0.9912 - DV/DL = 10.4387 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 301.23 PRESS = 0.0 - Etot = -15414.3521 EKtot = 3561.7212 EPtot = -18976.0733 - BOND = 33.0038 ANGLE = 19.2656 DIHED = 15.8711 - 1-4 NB = 15.5328 1-4 EEL = -645.1631 VDWAALS = 2820.0618 - EELEC = -21234.6451 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59886.8785 - Density = 0.9924 - DV/DL = 10.4387 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 236.94 - SC_Etot= 4.9439 SC_EKtot= 4.9439 SC_EPtot = 0.0000 - SC_BOND= 1.5313 SC_ANGLE= 2.3134 SC_DIHED = 4.9421 - SC_14NB= 0.6433 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 303.57 PRESS = 0.0 - Etot = -15551.8736 EKtot = 3583.0527 EPtot = -19134.9263 - BOND = 30.6032 ANGLE = 17.2770 DIHED = 17.1511 - 1-4 NB = 14.6216 1-4 EEL = -643.0147 VDWAALS = 2927.6125 - EELEC = -21499.1771 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59523.8639 - Density = 0.9972 - DV/DL = -2.5043 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 303.40 PRESS = 0.0 - Etot = -15547.5435 EKtot = 3587.3828 EPtot = -19134.9263 - BOND = 30.6032 ANGLE = 17.2770 DIHED = 17.1511 - 1-4 NB = 14.6216 1-4 EEL = -643.0147 VDWAALS = 2927.6125 - EELEC = -21499.1771 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59523.8639 - Density = 0.9985 - DV/DL = -2.5043 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 212.58 - SC_Etot= 4.4356 SC_EKtot= 4.4356 SC_EPtot = 0.0000 - SC_BOND= 0.7568 SC_ANGLE= 3.5173 SC_DIHED = 4.1609 - SC_14NB= 0.6371 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 300.90 PRESS = 0.0 - Etot = -15407.2148 EKtot = 3551.5579 EPtot = -18958.7727 - BOND = 32.7393 ANGLE = 25.3386 DIHED = 16.0212 - 1-4 NB = 15.0420 1-4 EEL = -643.0474 VDWAALS = 2888.8812 - EELEC = -21293.7477 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60074.5598 - Density = 0.9881 - DV/DL = 11.4191 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 300.82 PRESS = 0.0 - Etot = -15401.8950 EKtot = 3556.8777 EPtot = -18958.7727 - BOND = 32.7393 ANGLE = 25.3386 DIHED = 16.0212 - 1-4 NB = 15.0420 1-4 EEL = -643.0474 VDWAALS = 2888.8812 - EELEC = -21293.7477 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60074.5598 - Density = 0.9893 - DV/DL = 11.4191 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 267.66 - SC_Etot= 5.5850 SC_EKtot= 5.5850 SC_EPtot = 0.0000 - SC_BOND= 2.2696 SC_ANGLE= 2.0838 SC_DIHED = 4.0094 - SC_14NB= 0.9407 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 293.67 PRESS = 0.0 - Etot = -15517.7812 EKtot = 3466.1174 EPtot = -18983.8986 - BOND = 35.1090 ANGLE = 22.0122 DIHED = 15.9412 - 1-4 NB = 18.4054 1-4 EEL = -640.2127 VDWAALS = 2753.1437 - EELEC = -21188.2974 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60074.5598 - Density = 0.9881 - DV/DL = 20.6623 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 293.62 PRESS = 0.0 - Etot = -15512.1843 EKtot = 3471.7144 EPtot = -18983.8986 - BOND = 35.1090 ANGLE = 22.0122 DIHED = 15.9412 - 1-4 NB = 18.4054 1-4 EEL = -640.2127 VDWAALS = 2753.1437 - EELEC = -21188.2974 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60074.5598 - Density = 0.9893 - DV/DL = 20.6623 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 281.99 - SC_Etot= 5.8838 SC_EKtot= 5.8838 SC_EPtot = 0.0000 - SC_BOND= 3.2342 SC_ANGLE= 1.7221 SC_DIHED = 3.8441 - SC_14NB= 0.1967 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 300.01 PRESS = 0.0 - Etot = -15426.1091 EKtot = 3540.9932 EPtot = -18967.1022 - BOND = 33.1033 ANGLE = 29.3215 DIHED = 24.2639 - 1-4 NB = 12.9385 1-4 EEL = -640.7698 VDWAALS = 2695.7136 - EELEC = -21121.6733 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60108.5077 - Density = 0.9875 - DV/DL = 22.5673 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 299.79 PRESS = 0.0 - Etot = -15422.4111 EKtot = 3544.6912 EPtot = -18967.1022 - BOND = 33.1033 ANGLE = 29.3215 DIHED = 24.2639 - 1-4 NB = 12.9385 1-4 EEL = -640.7698 VDWAALS = 2695.7136 - EELEC = -21121.6733 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60108.5077 - Density = 0.9888 - DV/DL = 22.5673 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 191.36 - SC_Etot= 3.9927 SC_EKtot= 3.9927 SC_EPtot = 0.0000 - SC_BOND= 1.3536 SC_ANGLE= 2.6312 SC_DIHED = 4.9592 - SC_14NB= 0.9939 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 297.80 PRESS = 0.0 - Etot = -15600.0793 EKtot = 3514.9155 EPtot = -19114.9948 - BOND = 32.6693 ANGLE = 26.8972 DIHED = 19.9288 - 1-4 NB = 14.6687 1-4 EEL = -643.3782 VDWAALS = 2816.7631 - EELEC = -21382.5438 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60156.9488 - Density = 0.9867 - DV/DL = 3.6834 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 297.65 PRESS = 0.0 - Etot = -15595.5959 EKtot = 3519.3989 EPtot = -19114.9948 - BOND = 32.6693 ANGLE = 26.8972 DIHED = 19.9288 - 1-4 NB = 14.6687 1-4 EEL = -643.3782 VDWAALS = 2816.7631 - EELEC = -21382.5438 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60156.9488 - Density = 0.9880 - DV/DL = 3.6834 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 237.94 - SC_Etot= 4.9646 SC_EKtot= 4.9646 SC_EPtot = 0.0000 - SC_BOND= 3.1149 SC_ANGLE= 3.3512 SC_DIHED = 3.9680 - SC_14NB= 0.3970 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 295.10 PRESS = 0.0 - Etot = -15563.5490 EKtot = 3483.0654 EPtot = -19046.6144 - BOND = 31.1382 ANGLE = 20.3754 DIHED = 17.5466 - 1-4 NB = 13.1322 1-4 EEL = -635.1828 VDWAALS = 2815.1608 - EELEC = -21308.7848 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59833.5052 - Density = 0.9921 - DV/DL = -2.8159 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 295.07 PRESS = 0.0 - Etot = -15557.8070 EKtot = 3488.8074 EPtot = -19046.6144 - BOND = 31.1382 ANGLE = 20.3754 DIHED = 17.5466 - 1-4 NB = 13.1322 1-4 EEL = -635.1828 VDWAALS = 2815.1608 - EELEC = -21308.7848 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59833.5052 - Density = 0.9933 - DV/DL = -2.8159 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 320.90 - SC_Etot= 6.6958 SC_EKtot= 6.6958 SC_EPtot = 0.0000 - SC_BOND= 3.7625 SC_ANGLE= 2.9911 SC_DIHED = 4.5176 - SC_14NB= 0.4277 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 305.22 PRESS = 0.0 - Etot = -15478.8300 EKtot = 3602.5144 EPtot = -19081.3444 - BOND = 34.2176 ANGLE = 21.4447 DIHED = 18.9898 - 1-4 NB = 16.0277 1-4 EEL = -638.3820 VDWAALS = 2779.8222 - EELEC = -21313.4644 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60123.9954 - Density = 0.9873 - DV/DL = 0.0875 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 304.92 PRESS = 0.0 - Etot = -15476.0692 EKtot = 3605.2751 EPtot = -19081.3444 - BOND = 34.2176 ANGLE = 21.4447 DIHED = 18.9898 - 1-4 NB = 16.0277 1-4 EEL = -638.3820 VDWAALS = 2779.8222 - EELEC = -21313.4644 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60123.9954 - Density = 0.9885 - DV/DL = 0.0875 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 199.43 - SC_Etot= 4.1613 SC_EKtot= 4.1613 SC_EPtot = 0.0000 - SC_BOND= 2.6174 SC_ANGLE= 1.7111 SC_DIHED = 3.9480 - SC_14NB= 0.5667 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 296.15 PRESS = 0.0 - Etot = -15564.0136 EKtot = 3495.4146 EPtot = -19059.4281 - BOND = 28.0453 ANGLE = 20.9702 DIHED = 15.8109 - 1-4 NB = 14.3870 1-4 EEL = -633.1632 VDWAALS = 2850.6731 - EELEC = -21356.1516 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60748.5963 - Density = 0.9771 - DV/DL = 6.7839 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 295.91 PRESS = 0.0 - Etot = -15560.6429 EKtot = 3498.7852 EPtot = -19059.4281 - BOND = 28.0453 ANGLE = 20.9702 DIHED = 15.8109 - 1-4 NB = 14.3870 1-4 EEL = -633.1632 VDWAALS = 2850.6731 - EELEC = -21356.1516 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60748.5963 - Density = 0.9783 - DV/DL = 6.7839 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 162.75 - SC_Etot= 3.3959 SC_EKtot= 3.3959 SC_EPtot = 0.0000 - SC_BOND= 2.1263 SC_ANGLE= 2.6531 SC_DIHED = 4.2669 - SC_14NB= 0.1319 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 296.19 PRESS = 0.0 - Etot = -15475.8510 EKtot = 3495.9487 EPtot = -18971.7998 - BOND = 33.0582 ANGLE = 17.3430 DIHED = 14.6787 - 1-4 NB = 17.6599 1-4 EEL = -645.2997 VDWAALS = 2507.7485 - EELEC = -20916.9884 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60183.7417 - Density = 0.9863 - DV/DL = 16.1815 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 295.88 PRESS = 0.0 - Etot = -15473.3554 EKtot = 3498.4443 EPtot = -18971.7998 - BOND = 33.0582 ANGLE = 17.3430 DIHED = 14.6787 - 1-4 NB = 17.6599 1-4 EEL = -645.2997 VDWAALS = 2507.7485 - EELEC = -20916.9884 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60183.7417 - Density = 0.9875 - DV/DL = 16.1815 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 180.55 - SC_Etot= 3.7673 SC_EKtot= 3.7673 SC_EPtot = 0.0000 - SC_BOND= 3.3684 SC_ANGLE= 2.7415 SC_DIHED = 6.5316 - SC_14NB= 0.1988 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 289.01 PRESS = 0.0 - Etot = -15660.4170 EKtot = 3411.1611 EPtot = -19071.5782 - BOND = 35.3963 ANGLE = 21.8739 DIHED = 12.9596 - 1-4 NB = 14.6257 1-4 EEL = -637.1560 VDWAALS = 2910.5060 - EELEC = -21429.7837 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59776.3571 - Density = 0.9930 - DV/DL = -17.7875 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 289.08 PRESS = 0.0 - Etot = -15653.5337 EKtot = 3418.0444 EPtot = -19071.5782 - BOND = 35.3963 ANGLE = 21.8739 DIHED = 12.9596 - 1-4 NB = 14.6257 1-4 EEL = -637.1560 VDWAALS = 2910.5060 - EELEC = -21429.7837 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59776.3571 - Density = 0.9943 - DV/DL = -17.7875 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 353.94 - SC_Etot= 7.3852 SC_EKtot= 7.3852 SC_EPtot = 0.0000 - SC_BOND= 3.8466 SC_ANGLE= 3.0882 SC_DIHED = 3.5801 - SC_14NB= 0.9870 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 300.79 PRESS = 0.0 - Etot = -15526.5594 EKtot = 3550.2429 EPtot = -19076.8023 - BOND = 36.4231 ANGLE = 18.8626 DIHED = 13.5171 - 1-4 NB = 11.9561 1-4 EEL = -624.0765 VDWAALS = 2718.4748 - EELEC = -21251.9595 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60292.1507 - Density = 0.9845 - DV/DL = 0.3074 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 301.07 PRESS = 0.0 - Etot = -15516.9678 EKtot = 3559.8345 EPtot = -19076.8023 - BOND = 36.4231 ANGLE = 18.8626 DIHED = 13.5171 - 1-4 NB = 11.9561 1-4 EEL = -624.0765 VDWAALS = 2718.4748 - EELEC = -21251.9595 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60292.1507 - Density = 0.9857 - DV/DL = 0.3074 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 471.76 - SC_Etot= 9.8435 SC_EKtot= 9.8435 SC_EPtot = 0.0000 - SC_BOND= 2.3350 SC_ANGLE= 3.0269 SC_DIHED = 4.0872 - SC_14NB= 1.2653 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 302.34 PRESS = 0.0 - Etot = -15389.9728 EKtot = 3568.4531 EPtot = -18958.4259 - BOND = 29.4027 ANGLE = 22.4211 DIHED = 11.9163 - 1-4 NB = 15.8690 1-4 EEL = -632.9740 VDWAALS = 2691.3797 - EELEC = -21096.4406 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60741.5093 - Density = 0.9773 - DV/DL = 15.0041 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 302.30 PRESS = 0.0 - Etot = -15384.1285 EKtot = 3574.2974 EPtot = -18958.4259 - BOND = 29.4027 ANGLE = 22.4211 DIHED = 11.9163 - 1-4 NB = 15.8690 1-4 EEL = -632.9740 VDWAALS = 2691.3797 - EELEC = -21096.4406 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60741.5093 - Density = 0.9785 - DV/DL = 15.0041 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 296.12 - SC_Etot= 6.1787 SC_EKtot= 6.1787 SC_EPtot = 0.0000 - SC_BOND= 6.8327 SC_ANGLE= 3.1926 SC_DIHED = 4.3592 - SC_14NB= 0.4249 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 299.56 PRESS = 0.0 - Etot = -15518.0071 EKtot = 3535.6284 EPtot = -19053.6355 - BOND = 34.7178 ANGLE = 24.0179 DIHED = 16.0061 - 1-4 NB = 13.7391 1-4 EEL = -632.1083 VDWAALS = 2884.1904 - EELEC = -21394.1985 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60053.5739 - Density = 0.9884 - DV/DL = -0.2370 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 299.39 PRESS = 0.0 - Etot = -15513.7195 EKtot = 3539.9160 EPtot = -19053.6355 - BOND = 34.7178 ANGLE = 24.0179 DIHED = 16.0061 - 1-4 NB = 13.7391 1-4 EEL = -632.1083 VDWAALS = 2884.1904 - EELEC = -21394.1985 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60053.5739 - Density = 0.9897 - DV/DL = -0.2370 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 228.87 - SC_Etot= 4.7755 SC_EKtot= 4.7755 SC_EPtot = 0.0000 - SC_BOND= 3.9426 SC_ANGLE= 4.5793 SC_DIHED = 2.8602 - SC_14NB= 0.6662 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 302.45 PRESS = 0.0 - Etot = -15445.5246 EKtot = 3569.7576 EPtot = -19015.2822 - BOND = 26.6372 ANGLE = 18.6453 DIHED = 17.0531 - 1-4 NB = 13.6255 1-4 EEL = -627.8737 VDWAALS = 2752.1938 - EELEC = -21215.5634 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60206.0151 - Density = 0.9859 - DV/DL = 6.8586 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 302.30 PRESS = 0.0 - Etot = -15440.9650 EKtot = 3574.3171 EPtot = -19015.2822 - BOND = 26.6372 ANGLE = 18.6453 DIHED = 17.0531 - 1-4 NB = 13.6255 1-4 EEL = -627.8737 VDWAALS = 2752.1938 - EELEC = -21215.5634 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60206.0151 - Density = 0.9872 - DV/DL = 6.8586 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 302.68 - SC_Etot= 6.3155 SC_EKtot= 6.3155 SC_EPtot = 0.0000 - SC_BOND= 3.4548 SC_ANGLE= 3.1832 SC_DIHED = 3.6449 - SC_14NB= 0.1870 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 301.03 PRESS = 0.0 - Etot = -15521.7833 EKtot = 3552.9883 EPtot = -19074.7716 - BOND = 34.0607 ANGLE = 21.6700 DIHED = 16.5871 - 1-4 NB = 15.7501 1-4 EEL = -644.3852 VDWAALS = 2790.2835 - EELEC = -21308.7377 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59895.1505 - Density = 0.9911 - DV/DL = 0.7043 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 301.09 PRESS = 0.0 - Etot = -15514.7144 EKtot = 3560.0571 EPtot = -19074.7716 - BOND = 34.0607 ANGLE = 21.6700 DIHED = 16.5871 - 1-4 NB = 15.7501 1-4 EEL = -644.3852 VDWAALS = 2790.2835 - EELEC = -21308.7377 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59895.1505 - Density = 0.9923 - DV/DL = 0.7043 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 347.30 - SC_Etot= 7.2465 SC_EKtot= 7.2465 SC_EPtot = 0.0000 - SC_BOND= 0.6302 SC_ANGLE= 3.6496 SC_DIHED = 3.8452 - SC_14NB= 0.2233 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 297.09 PRESS = 0.0 - Etot = -15551.7104 EKtot = 3506.5869 EPtot = -19058.2973 - BOND = 29.2758 ANGLE = 18.4438 DIHED = 20.8406 - 1-4 NB = 14.6587 1-4 EEL = -638.1259 VDWAALS = 2696.1565 - EELEC = -21199.5467 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60132.0585 - Density = 0.9872 - DV/DL = -0.1587 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 296.69 PRESS = 0.0 - Etot = -15550.2485 EKtot = 3508.0488 EPtot = -19058.2973 - BOND = 29.2758 ANGLE = 18.4438 DIHED = 20.8406 - 1-4 NB = 14.6587 1-4 EEL = -638.1259 VDWAALS = 2696.1565 - EELEC = -21199.5467 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60132.0585 - Density = 0.9884 - DV/DL = -0.1587 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 72.70 - SC_Etot= 1.5169 SC_EKtot= 1.5169 SC_EPtot = 0.0000 - SC_BOND= 2.0539 SC_ANGLE= 2.6886 SC_DIHED = 4.0139 - SC_14NB= 0.3314 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 304.50 PRESS = 0.0 - Etot = -15331.8290 EKtot = 3593.9917 EPtot = -18925.8207 - BOND = 29.5551 ANGLE = 20.4468 DIHED = 20.4174 - 1-4 NB = 15.5736 1-4 EEL = -640.1716 VDWAALS = 2875.4989 - EELEC = -21247.1409 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60063.1781 - Density = 0.9883 - DV/DL = 8.2730 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 304.33 PRESS = 0.0 - Etot = -15327.5004 EKtot = 3598.3203 EPtot = -18925.8207 - BOND = 29.5551 ANGLE = 20.4468 DIHED = 20.4174 - 1-4 NB = 15.5736 1-4 EEL = -640.1716 VDWAALS = 2875.4989 - EELEC = -21247.1409 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60063.1781 - Density = 0.9895 - DV/DL = 8.2730 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 232.41 - SC_Etot= 4.8494 SC_EKtot= 4.8494 SC_EPtot = 0.0000 - SC_BOND= 2.9935 SC_ANGLE= 2.5230 SC_DIHED = 4.1904 - SC_14NB= 0.5130 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 299.71 PRESS = 0.0 - Etot = -15373.3916 EKtot = 3537.4507 EPtot = -18910.8422 - BOND = 33.4728 ANGLE = 21.8652 DIHED = 14.6581 - 1-4 NB = 15.1311 1-4 EEL = -635.9621 VDWAALS = 2926.3571 - EELEC = -21286.3643 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60195.5682 - Density = 0.9861 - DV/DL = 4.4329 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 299.60 PRESS = 0.0 - Etot = -15368.3955 EKtot = 3542.4468 EPtot = -18910.8422 - BOND = 33.4728 ANGLE = 21.8652 DIHED = 14.6581 - 1-4 NB = 15.1311 1-4 EEL = -635.9621 VDWAALS = 2926.3571 - EELEC = -21286.3643 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60195.5682 - Density = 0.9873 - DV/DL = 4.4329 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 248.19 - SC_Etot= 5.1787 SC_EKtot= 5.1787 SC_EPtot = 0.0000 - SC_BOND= 1.3836 SC_ANGLE= 2.9401 SC_DIHED = 3.4020 - SC_14NB= 0.4095 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 303.91 PRESS = 0.0 - Etot = -15491.1196 EKtot = 3587.0422 EPtot = -19078.1618 - BOND = 28.3434 ANGLE = 19.9885 DIHED = 22.6712 - 1-4 NB = 14.8942 1-4 EEL = -642.8324 VDWAALS = 2809.5885 - EELEC = -21330.8152 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60138.9386 - Density = 0.9870 - DV/DL = 2.3349 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 303.62 PRESS = 0.0 - Etot = -15488.1645 EKtot = 3589.9973 EPtot = -19078.1618 - BOND = 28.3434 ANGLE = 19.9885 DIHED = 22.6712 - 1-4 NB = 14.8942 1-4 EEL = -642.8324 VDWAALS = 2809.5885 - EELEC = -21330.8152 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60138.9386 - Density = 0.9883 - DV/DL = 2.3349 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 156.75 - SC_Etot= 3.2706 SC_EKtot= 3.2706 SC_EPtot = 0.0000 - SC_BOND= 3.1453 SC_ANGLE= 3.2343 SC_DIHED = 3.0674 - SC_14NB= 0.8496 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 298.49 PRESS = 0.0 - Etot = -15374.7072 EKtot = 3523.0830 EPtot = -18897.7902 - BOND = 31.3325 ANGLE = 16.5615 DIHED = 17.7871 - 1-4 NB = 17.2444 1-4 EEL = -643.7978 VDWAALS = 2706.9189 - EELEC = -21043.8369 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59727.9368 - Density = 0.9938 - DV/DL = 6.4846 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 298.35 PRESS = 0.0 - Etot = -15370.1281 EKtot = 3527.6621 EPtot = -18897.7902 - BOND = 31.3325 ANGLE = 16.5615 DIHED = 17.7871 - 1-4 NB = 17.2444 1-4 EEL = -643.7978 VDWAALS = 2706.9189 - EELEC = -21043.8369 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59727.9368 - Density = 0.9951 - DV/DL = 6.4846 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 281.20 - SC_Etot= 5.8673 SC_EKtot= 5.8673 SC_EPtot = 0.0000 - SC_BOND= 2.0156 SC_ANGLE= 1.0845 SC_DIHED = 3.2622 - SC_14NB= 0.2686 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 298.67 PRESS = 0.0 - Etot = -15575.1881 EKtot = 3525.1982 EPtot = -19100.3864 - BOND = 32.2800 ANGLE = 16.5078 DIHED = 19.6725 - 1-4 NB = 15.6088 1-4 EEL = -641.3966 VDWAALS = 2934.0232 - EELEC = -21477.0821 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59240.8650 - Density = 1.0020 - DV/DL = 4.9977 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 298.43 PRESS = 0.0 - Etot = -15571.7536 EKtot = 3528.6328 EPtot = -19100.3864 - BOND = 32.2800 ANGLE = 16.5078 DIHED = 19.6725 - 1-4 NB = 15.6088 1-4 EEL = -641.3966 VDWAALS = 2934.0232 - EELEC = -21477.0821 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59240.8650 - Density = 1.0032 - DV/DL = 4.9977 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 201.50 - SC_Etot= 4.2044 SC_EKtot= 4.2044 SC_EPtot = 0.0000 - SC_BOND= 3.1104 SC_ANGLE= 2.0721 SC_DIHED = 4.3595 - SC_14NB= 0.1505 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 300.42 PRESS = 0.0 - Etot = -15453.9625 EKtot = 3545.8098 EPtot = -18999.7723 - BOND = 35.7883 ANGLE = 25.6676 DIHED = 15.7619 - 1-4 NB = 13.6735 1-4 EEL = -634.2633 VDWAALS = 2719.5616 - EELEC = -21175.9618 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60227.6739 - Density = 0.9856 - DV/DL = 9.1268 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 300.25 PRESS = 0.0 - Etot = -15449.7032 EKtot = 3550.0691 EPtot = -18999.7723 - BOND = 35.7883 ANGLE = 25.6676 DIHED = 15.7619 - 1-4 NB = 13.6735 1-4 EEL = -634.2633 VDWAALS = 2719.5616 - EELEC = -21175.9618 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60227.6739 - Density = 0.9868 - DV/DL = 9.1268 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 278.54 - SC_Etot= 5.8118 SC_EKtot= 5.8118 SC_EPtot = 0.0000 - SC_BOND= 2.1287 SC_ANGLE= 2.2539 SC_DIHED = 3.2386 - SC_14NB= 0.3506 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 299.80 PRESS = 0.0 - Etot = -15478.9408 EKtot = 3538.4844 EPtot = -19017.4252 - BOND = 28.3052 ANGLE = 19.8946 DIHED = 14.1685 - 1-4 NB = 16.6784 1-4 EEL = -642.4020 VDWAALS = 2848.9007 - EELEC = -21302.9707 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59920.1888 - Density = 0.9906 - DV/DL = 4.0534 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 299.75 PRESS = 0.0 - Etot = -15473.2450 EKtot = 3544.1802 EPtot = -19017.4252 - BOND = 28.3052 ANGLE = 19.8946 DIHED = 14.1685 - 1-4 NB = 16.6784 1-4 EEL = -642.4020 VDWAALS = 2848.9007 - EELEC = -21302.9707 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59920.1888 - Density = 0.9919 - DV/DL = 4.0534 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 306.82 - SC_Etot= 6.4019 SC_EKtot= 6.4019 SC_EPtot = 0.0000 - SC_BOND= 2.9865 SC_ANGLE= 3.1818 SC_DIHED = 5.4543 - SC_14NB= 0.7527 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 297.33 PRESS = 0.0 - Etot = -15465.3247 EKtot = 3509.3145 EPtot = -18974.6391 - BOND = 31.0665 ANGLE = 18.0495 DIHED = 14.9433 - 1-4 NB = 14.6086 1-4 EEL = -634.8764 VDWAALS = 2705.8601 - EELEC = -21124.2908 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60568.8415 - Density = 0.9800 - DV/DL = -6.2104 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 297.25 PRESS = 0.0 - Etot = -15459.9775 EKtot = 3514.6616 EPtot = -18974.6391 - BOND = 31.0665 ANGLE = 18.0495 DIHED = 14.9433 - 1-4 NB = 14.6086 1-4 EEL = -634.8764 VDWAALS = 2705.8601 - EELEC = -21124.2908 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60568.8415 - Density = 0.9812 - DV/DL = -6.2104 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 279.95 - SC_Etot= 5.8414 SC_EKtot= 5.8414 SC_EPtot = 0.0000 - SC_BOND= 4.1883 SC_ANGLE= 2.5198 SC_DIHED = 2.7647 - SC_14NB= 0.2984 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 301.54 PRESS = 0.0 - Etot = -15442.5448 EKtot = 3559.0962 EPtot = -19001.6410 - BOND = 34.7877 ANGLE = 17.7691 DIHED = 20.0655 - 1-4 NB = 16.7011 1-4 EEL = -640.6371 VDWAALS = 2949.4782 - EELEC = -21399.8056 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59605.5369 - Density = 0.9959 - DV/DL = -9.4790 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 301.50 PRESS = 0.0 - Etot = -15436.7890 EKtot = 3564.8521 EPtot = -19001.6410 - BOND = 34.7877 ANGLE = 17.7691 DIHED = 20.0655 - 1-4 NB = 16.7011 1-4 EEL = -640.6371 VDWAALS = 2949.4782 - EELEC = -21399.8056 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59605.5369 - Density = 0.9971 - DV/DL = -9.4790 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 332.83 - SC_Etot= 6.9446 SC_EKtot= 6.9446 SC_EPtot = 0.0000 - SC_BOND= 2.0759 SC_ANGLE= 2.0254 SC_DIHED = 3.3076 - SC_14NB= 0.7707 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 302.22 PRESS = 0.0 - Etot = -15369.1617 EKtot = 3567.1138 EPtot = -18936.2755 - BOND = 32.9718 ANGLE = 26.4120 DIHED = 12.8643 - 1-4 NB = 15.1768 1-4 EEL = -643.5169 VDWAALS = 2808.7139 - EELEC = -21188.8974 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59884.0452 - Density = 0.9912 - DV/DL = 2.8553 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 301.89 PRESS = 0.0 - Etot = -15366.7433 EKtot = 3569.5322 EPtot = -18936.2755 - BOND = 32.9718 ANGLE = 26.4120 DIHED = 12.8643 - 1-4 NB = 15.1768 1-4 EEL = -643.5169 VDWAALS = 2808.7139 - EELEC = -21188.8974 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59884.0452 - Density = 0.9925 - DV/DL = 2.8553 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 140.27 - SC_Etot= 2.9268 SC_EKtot= 2.9268 SC_EPtot = 0.0000 - SC_BOND= 3.8215 SC_ANGLE= 2.8937 SC_DIHED = 2.8707 - SC_14NB= 0.3276 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 296.77 PRESS = 0.0 - Etot = -15471.8610 EKtot = 3502.8047 EPtot = -18974.6657 - BOND = 26.2883 ANGLE = 20.7542 DIHED = 16.6778 - 1-4 NB = 14.8922 1-4 EEL = -639.0965 VDWAALS = 2857.5085 - EELEC = -21271.6902 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60552.4970 - Density = 0.9803 - DV/DL = 2.0533 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 296.55 PRESS = 0.0 - Etot = -15468.3713 EKtot = 3506.2944 EPtot = -18974.6657 - BOND = 26.2883 ANGLE = 20.7542 DIHED = 16.6778 - 1-4 NB = 14.8922 1-4 EEL = -639.0965 VDWAALS = 2857.5085 - EELEC = -21271.6902 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60552.4970 - Density = 0.9815 - DV/DL = 2.0533 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 168.28 - SC_Etot= 3.5113 SC_EKtot= 3.5113 SC_EPtot = 0.0000 - SC_BOND= 1.3433 SC_ANGLE= 6.8791 SC_DIHED = 3.4977 - SC_14NB= 0.2338 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 295.13 PRESS = 0.0 - Etot = -15416.6358 EKtot = 3483.4260 EPtot = -18900.0619 - BOND = 26.0507 ANGLE = 18.1064 DIHED = 13.2449 - 1-4 NB = 15.3183 1-4 EEL = -640.2672 VDWAALS = 2765.7550 - EELEC = -21098.2701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60519.6539 - Density = 0.9808 - DV/DL = 3.6301 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 294.97 PRESS = 0.0 - Etot = -15412.4498 EKtot = 3487.6121 EPtot = -18900.0619 - BOND = 26.0507 ANGLE = 18.1064 DIHED = 13.2449 - 1-4 NB = 15.3183 1-4 EEL = -640.2672 VDWAALS = 2765.7550 - EELEC = -21098.2701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60519.6539 - Density = 0.9820 - DV/DL = 3.6301 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 227.87 - SC_Etot= 4.7546 SC_EKtot= 4.7546 SC_EPtot = 0.0000 - SC_BOND= 2.4178 SC_ANGLE= 3.1678 SC_DIHED = 2.8429 - SC_14NB= 1.0370 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 300.09 PRESS = 0.0 - Etot = -15513.6376 EKtot = 3541.9968 EPtot = -19055.6345 - BOND = 30.7049 ANGLE = 23.2535 DIHED = 12.5455 - 1-4 NB = 17.3687 1-4 EEL = -643.5598 VDWAALS = 2861.5252 - EELEC = -21357.4725 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60028.1878 - Density = 0.9889 - DV/DL = 0.4440 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 299.96 PRESS = 0.0 - Etot = -15508.9880 EKtot = 3546.6465 EPtot = -19055.6345 - BOND = 30.7049 ANGLE = 23.2535 DIHED = 12.5455 - 1-4 NB = 17.3687 1-4 EEL = -643.5598 VDWAALS = 2861.5252 - EELEC = -21357.4725 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60028.1878 - Density = 0.9901 - DV/DL = 0.4440 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 269.81 - SC_Etot= 5.6298 SC_EKtot= 5.6298 SC_EPtot = 0.0000 - SC_BOND= 1.3829 SC_ANGLE= 2.6914 SC_DIHED = 3.1510 - SC_14NB= 0.6830 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 298.12 PRESS = 0.0 - Etot = -15585.6925 EKtot = 3518.6716 EPtot = -19104.3641 - BOND = 27.8268 ANGLE = 22.0767 DIHED = 16.3194 - 1-4 NB = 14.4864 1-4 EEL = -634.1238 VDWAALS = 2796.4352 - EELEC = -21347.3850 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60221.5573 - Density = 0.9857 - DV/DL = 9.0743 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 297.85 PRESS = 0.0 - Etot = -15582.6818 EKtot = 3521.6824 EPtot = -19104.3641 - BOND = 27.8268 ANGLE = 22.0767 DIHED = 16.3194 - 1-4 NB = 14.4864 1-4 EEL = -634.1238 VDWAALS = 2796.4352 - EELEC = -21347.3850 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60221.5573 - Density = 0.9869 - DV/DL = 9.0743 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 206.86 - SC_Etot= 4.3162 SC_EKtot= 4.3162 SC_EPtot = 0.0000 - SC_BOND= 1.1070 SC_ANGLE= 1.5629 SC_DIHED = 3.1307 - SC_14NB= 0.8210 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 302.00 PRESS = 0.0 - Etot = -15440.5314 EKtot = 3564.5225 EPtot = -19005.0539 - BOND = 42.1335 ANGLE = 19.8973 DIHED = 14.8935 - 1-4 NB = 17.2528 1-4 EEL = -640.8709 VDWAALS = 2755.9055 - EELEC = -21214.2656 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59478.8196 - Density = 0.9980 - DV/DL = 16.9164 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 301.68 PRESS = 0.0 - Etot = -15438.0964 EKtot = 3566.9575 EPtot = -19005.0539 - BOND = 42.1335 ANGLE = 19.8973 DIHED = 14.8935 - 1-4 NB = 17.2528 1-4 EEL = -640.8709 VDWAALS = 2755.9055 - EELEC = -21214.2656 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59478.8196 - Density = 0.9992 - DV/DL = 16.9164 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 209.45 - SC_Etot= 4.3702 SC_EKtot= 4.3702 SC_EPtot = 0.0000 - SC_BOND= 2.5949 SC_ANGLE= 1.0048 SC_DIHED = 3.3848 - SC_14NB= 0.8716 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 289.54 PRESS = 0.0 - Etot = -15669.0801 EKtot = 3417.3674 EPtot = -19086.4475 - BOND = 27.5589 ANGLE = 21.3218 DIHED = 12.0899 - 1-4 NB = 16.8233 1-4 EEL = -640.1474 VDWAALS = 2829.8546 - EELEC = -21353.9486 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59661.2419 - Density = 0.9949 - DV/DL = -9.8382 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 289.20 PRESS = 0.0 - Etot = -15667.0351 EKtot = 3419.4124 EPtot = -19086.4475 - BOND = 27.5589 ANGLE = 21.3218 DIHED = 12.0899 - 1-4 NB = 16.8233 1-4 EEL = -640.1474 VDWAALS = 2829.8546 - EELEC = -21353.9486 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59661.2419 - Density = 0.9962 - DV/DL = -9.8382 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 162.98 - SC_Etot= 3.4007 SC_EKtot= 3.4007 SC_EPtot = 0.0000 - SC_BOND= 0.8023 SC_ANGLE= 3.3983 SC_DIHED = 2.8807 - SC_14NB= 1.0721 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 288.79 PRESS = 0.0 - Etot = -15603.0414 EKtot = 3408.5757 EPtot = -19011.6171 - BOND = 30.3549 ANGLE = 16.4725 DIHED = 12.5137 - 1-4 NB = 17.0076 1-4 EEL = -641.9756 VDWAALS = 2875.6189 - EELEC = -21321.6090 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59844.9538 - Density = 0.9919 - DV/DL = -10.3334 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 288.86 PRESS = 0.0 - Etot = -15596.2186 EKtot = 3415.3984 EPtot = -19011.6171 - BOND = 30.3549 ANGLE = 16.4725 DIHED = 12.5137 - 1-4 NB = 17.0076 1-4 EEL = -641.9756 VDWAALS = 2875.6189 - EELEC = -21321.6090 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59844.9538 - Density = 0.9931 - DV/DL = -10.3334 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 330.76 - SC_Etot= 6.9015 SC_EKtot= 6.9015 SC_EPtot = 0.0000 - SC_BOND= 2.3283 SC_ANGLE= 1.6663 SC_DIHED = 4.8353 - SC_14NB= 0.7583 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 298.25 PRESS = 0.0 - Etot = -15536.3399 EKtot = 3520.2698 EPtot = -19056.6097 - BOND = 33.8729 ANGLE = 20.8733 DIHED = 21.4491 - 1-4 NB = 15.6802 1-4 EEL = -642.7880 VDWAALS = 2758.0512 - EELEC = -21263.7484 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59988.4727 - Density = 0.9895 - DV/DL = -6.0091 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 297.93 PRESS = 0.0 - Etot = -15533.9580 EKtot = 3522.6516 EPtot = -19056.6097 - BOND = 33.8729 ANGLE = 20.8733 DIHED = 21.4491 - 1-4 NB = 15.6802 1-4 EEL = -642.7880 VDWAALS = 2758.0512 - EELEC = -21263.7484 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59988.4727 - Density = 0.9907 - DV/DL = -6.0091 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 141.16 - SC_Etot= 2.9454 SC_EKtot= 2.9454 SC_EPtot = 0.0000 - SC_BOND= 3.9962 SC_ANGLE= 3.3786 SC_DIHED = 3.4045 - SC_14NB= 0.6047 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 296.80 PRESS = 0.0 - Etot = -15561.0096 EKtot = 3503.0840 EPtot = -19064.0936 - BOND = 29.1474 ANGLE = 17.4449 DIHED = 22.5904 - 1-4 NB = 13.8037 1-4 EEL = -644.9219 VDWAALS = 2781.6512 - EELEC = -21283.8093 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59578.9300 - Density = 0.9963 - DV/DL = 5.7825 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 296.61 PRESS = 0.0 - Etot = -15557.0745 EKtot = 3507.0190 EPtot = -19064.0936 - BOND = 29.1474 ANGLE = 17.4449 DIHED = 22.5904 - 1-4 NB = 13.8037 1-4 EEL = -644.9219 VDWAALS = 2781.6512 - EELEC = -21283.8093 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59578.9300 - Density = 0.9975 - DV/DL = 5.7825 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 210.01 - SC_Etot= 4.3820 SC_EKtot= 4.3820 SC_EPtot = 0.0000 - SC_BOND= 1.0425 SC_ANGLE= 1.9835 SC_DIHED = 3.2421 - SC_14NB= 0.3094 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 297.72 PRESS = 0.0 - Etot = -15508.4277 EKtot = 3514.0112 EPtot = -19022.4390 - BOND = 31.1342 ANGLE = 17.6088 DIHED = 18.9756 - 1-4 NB = 14.3676 1-4 EEL = -641.9520 VDWAALS = 2771.9767 - EELEC = -21234.5499 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59738.9250 - Density = 0.9937 - DV/DL = 1.3923 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 297.43 PRESS = 0.0 - Etot = -15505.6516 EKtot = 3516.7874 EPtot = -19022.4390 - BOND = 31.1342 ANGLE = 17.6088 DIHED = 18.9756 - 1-4 NB = 14.3676 1-4 EEL = -641.9520 VDWAALS = 2771.9767 - EELEC = -21234.5499 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59738.9250 - Density = 0.9949 - DV/DL = 1.3923 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 146.06 - SC_Etot= 3.0476 SC_EKtot= 3.0476 SC_EPtot = 0.0000 - SC_BOND= 1.6785 SC_ANGLE= 4.7550 SC_DIHED = 3.9811 - SC_14NB= 0.4106 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 292.51 PRESS = 0.0 - Etot = -15668.4761 EKtot = 3452.4666 EPtot = -19120.9427 - BOND = 31.3029 ANGLE = 21.3326 DIHED = 12.3797 - 1-4 NB = 16.1253 1-4 EEL = -636.7460 VDWAALS = 2907.7542 - EELEC = -21473.0915 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59966.2238 - Density = 0.9899 - DV/DL = -9.6216 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 292.33 PRESS = 0.0 - Etot = -15664.4620 EKtot = 3456.4807 EPtot = -19120.9427 - BOND = 31.3029 ANGLE = 21.3326 DIHED = 12.3797 - 1-4 NB = 16.1253 1-4 EEL = -636.7460 VDWAALS = 2907.7542 - EELEC = -21473.0915 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59966.2238 - Density = 0.9911 - DV/DL = -9.6216 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 219.55 - SC_Etot= 4.5809 SC_EKtot= 4.5809 SC_EPtot = 0.0000 - SC_BOND= 2.0012 SC_ANGLE= 3.5236 SC_DIHED = 4.1380 - SC_14NB= 0.5737 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 299.51 PRESS = 0.0 - Etot = -15542.9529 EKtot = 3535.0935 EPtot = -19078.0464 - BOND = 35.2600 ANGLE = 15.7866 DIHED = 16.8277 - 1-4 NB = 14.0068 1-4 EEL = -644.4889 VDWAALS = 2713.1679 - EELEC = -21228.6065 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60193.3130 - Density = 0.9862 - DV/DL = -4.3575 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 299.54 PRESS = 0.0 - Etot = -15536.2930 EKtot = 3541.7534 EPtot = -19078.0464 - BOND = 35.2600 ANGLE = 15.7866 DIHED = 16.8277 - 1-4 NB = 14.0068 1-4 EEL = -644.4889 VDWAALS = 2713.1679 - EELEC = -21228.6065 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60193.3130 - Density = 0.9874 - DV/DL = -4.3575 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 383.01 - SC_Etot= 7.9916 SC_EKtot= 7.9916 SC_EPtot = 0.0000 - SC_BOND= 2.5604 SC_ANGLE= 2.4791 SC_DIHED = 4.7662 - SC_14NB= 0.7423 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 297.39 PRESS = 0.0 - Etot = -15524.5827 EKtot = 3510.1160 EPtot = -19034.6986 - BOND = 28.6796 ANGLE = 16.7521 DIHED = 20.2731 - 1-4 NB = 15.7954 1-4 EEL = -643.4129 VDWAALS = 2840.1696 - EELEC = -21312.9555 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60583.9971 - Density = 0.9798 - DV/DL = 2.1880 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 296.99 PRESS = 0.0 - Etot = -15523.1364 EKtot = 3511.5623 EPtot = -19034.6986 - BOND = 28.6796 ANGLE = 16.7521 DIHED = 20.2731 - 1-4 NB = 15.7954 1-4 EEL = -643.4129 VDWAALS = 2840.1696 - EELEC = -21312.9555 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60583.9971 - Density = 0.9810 - DV/DL = 2.1880 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 121.68 - SC_Etot= 2.5389 SC_EKtot= 2.5389 SC_EPtot = 0.0000 - SC_BOND= 2.4851 SC_ANGLE= 6.2687 SC_DIHED = 3.1485 - SC_14NB= 0.6735 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 305.06 PRESS = 0.0 - Etot = -15373.3665 EKtot = 3600.6523 EPtot = -18974.0188 - BOND = 35.1099 ANGLE = 23.1010 DIHED = 17.3205 - 1-4 NB = 14.9871 1-4 EEL = -644.9144 VDWAALS = 2877.3245 - EELEC = -21296.9474 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60376.6728 - Density = 0.9832 - DV/DL = 13.0086 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 304.82 PRESS = 0.0 - Etot = -15369.8523 EKtot = 3604.1665 EPtot = -18974.0188 - BOND = 35.1099 ANGLE = 23.1010 DIHED = 17.3205 - 1-4 NB = 14.9871 1-4 EEL = -644.9144 VDWAALS = 2877.3245 - EELEC = -21296.9474 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60376.6728 - Density = 0.9844 - DV/DL = 13.0086 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 183.10 - SC_Etot= 3.8204 SC_EKtot= 3.8204 SC_EPtot = 0.0000 - SC_BOND= 3.2793 SC_ANGLE= 3.6905 SC_DIHED = 3.4342 - SC_14NB= 0.3330 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 295.14 PRESS = 0.0 - Etot = -15544.7222 EKtot = 3483.5205 EPtot = -19028.2427 - BOND = 29.1473 ANGLE = 20.3407 DIHED = 16.2158 - 1-4 NB = 19.5033 1-4 EEL = -637.9141 VDWAALS = 2738.9400 - EELEC = -21214.4757 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60268.6103 - Density = 0.9849 - DV/DL = -10.1950 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 295.21 PRESS = 0.0 - Etot = -15537.7903 EKtot = 3490.4524 EPtot = -19028.2427 - BOND = 29.1473 ANGLE = 20.3407 DIHED = 16.2158 - 1-4 NB = 19.5033 1-4 EEL = -637.9141 VDWAALS = 2738.9400 - EELEC = -21214.4757 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60268.6103 - Density = 0.9861 - DV/DL = -10.1950 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 337.55 - SC_Etot= 7.0431 SC_EKtot= 7.0431 SC_EPtot = 0.0000 - SC_BOND= 0.6456 SC_ANGLE= 3.1678 SC_DIHED = 4.8714 - SC_14NB= 0.9476 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 298.84 PRESS = 0.0 - Etot = -15596.1293 EKtot = 3527.1470 EPtot = -19123.2763 - BOND = 29.6695 ANGLE = 18.7158 DIHED = 15.7062 - 1-4 NB = 15.1099 1-4 EEL = -638.0000 VDWAALS = 2871.1063 - EELEC = -21435.5838 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60114.0620 - Density = 0.9875 - DV/DL = 10.4564 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 298.54 PRESS = 0.0 - Etot = -15593.4154 EKtot = 3529.8608 EPtot = -19123.2763 - BOND = 29.6695 ANGLE = 18.7158 DIHED = 15.7062 - 1-4 NB = 15.1099 1-4 EEL = -638.0000 VDWAALS = 2871.1063 - EELEC = -21435.5838 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60114.0620 - Density = 0.9887 - DV/DL = 10.4564 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 173.23 - SC_Etot= 3.6145 SC_EKtot= 3.6145 SC_EPtot = 0.0000 - SC_BOND= 4.2700 SC_ANGLE= 2.0606 SC_DIHED = 3.1824 - SC_14NB= 0.8224 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 298.86 PRESS = 0.0 - Etot = -15471.8886 EKtot = 3527.4797 EPtot = -18999.3683 - BOND = 33.7440 ANGLE = 16.1459 DIHED = 18.9836 - 1-4 NB = 14.7115 1-4 EEL = -642.0665 VDWAALS = 2771.7174 - EELEC = -21212.6043 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60006.9694 - Density = 0.9892 - DV/DL = -10.1986 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 298.90 PRESS = 0.0 - Etot = -15465.2851 EKtot = 3534.0833 EPtot = -18999.3683 - BOND = 33.7440 ANGLE = 16.1459 DIHED = 18.9836 - 1-4 NB = 14.7115 1-4 EEL = -642.0665 VDWAALS = 2771.7174 - EELEC = -21212.6043 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60006.9694 - Density = 0.9904 - DV/DL = -10.1986 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 341.97 - SC_Etot= 7.1353 SC_EKtot= 7.1353 SC_EPtot = 0.0000 - SC_BOND= 1.0443 SC_ANGLE= 4.8692 SC_DIHED = 3.9476 - SC_14NB= 0.4055 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 298.13 PRESS = 0.0 - Etot = -15498.9623 EKtot = 3518.8295 EPtot = -19017.7918 - BOND = 32.1227 ANGLE = 20.4683 DIHED = 17.0442 - 1-4 NB = 15.0491 1-4 EEL = -639.7739 VDWAALS = 2785.3083 - EELEC = -21248.0103 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60038.9226 - Density = 0.9887 - DV/DL = 1.9398 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.93 PRESS = 0.0 - Etot = 84.9775 EKtot = 46.3728 EPtot = 70.6736 - BOND = 3.8236 ANGLE = 3.5471 DIHED = 3.4380 - 1-4 NB = 1.4477 1-4 EEL = 4.2503 VDWAALS = 68.9855 - EELEC = 111.9629 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 362.5629 - Density = 0.0060 - DV/DL = 9.8239 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 298.07 PRESS = 0.0 - Etot = -15493.5149 EKtot = 3524.2769 EPtot = -19017.7918 - BOND = 32.1227 ANGLE = 20.4683 DIHED = 17.0442 - 1-4 NB = 15.0491 1-4 EEL = -639.7739 VDWAALS = 2785.3083 - EELEC = -21248.0103 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60038.9226 - Density = 0.9899 - DV/DL = 1.9398 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 296.90 - SC_Etot= 16.1091 SC_EKtot= 6.1949 SC_EPtot = 9.9141 - SC_BOND= 2.5551 SC_ANGLE= 2.9867 SC_DIHED = 3.9466 - SC_14NB= 0.5259 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.92 PRESS = 0.0 - Etot = 84.9343 EKtot = 46.3206 EPtot = 70.6736 - BOND = 3.8236 ANGLE = 3.5471 DIHED = 3.4380 - 1-4 NB = 1.4477 1-4 EEL = 4.2503 VDWAALS = 68.9855 - EELEC = 111.9629 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 362.5629 - Density = 0.0060 - DV/DL = 9.8239 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 89.79 - SC_Etot= 2.9246 SC_EKtot= 1.8734 SC_EPtot = 2.3201 - SC_BOND= 1.3282 SC_ANGLE= 1.3259 SC_DIHED = 0.9682 - SC_14NB= 0.2874 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.92 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 1.9236 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3360 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 1.9236 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 305.04 PRESS = 0.0 - Etot = -15486.8459 EKtot = 3600.3271 EPtot = -19087.1730 - BOND = 35.5973 ANGLE = 23.1919 DIHED = 20.7209 - 1-4 NB = 16.2613 1-4 EEL = -641.4922 VDWAALS = 2734.3544 - EELEC = -21275.8066 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59443.0423 - Density = 0.9986 - DV/DL = 4.5411 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 304.85 PRESS = 0.0 - Etot = -15482.7292 EKtot = 3604.4438 EPtot = -19087.1730 - BOND = 35.5973 ANGLE = 23.1919 DIHED = 20.7209 - 1-4 NB = 16.2613 1-4 EEL = -641.4922 VDWAALS = 2734.3544 - EELEC = -21275.8066 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59443.0423 - Density = 0.9998 - DV/DL = 4.5411 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 220.62 - SC_Etot= 4.6034 SC_EKtot= 4.6034 SC_EPtot = 0.0000 - SC_BOND= 2.7452 SC_ANGLE= 1.6527 SC_DIHED = 4.0254 - SC_14NB= 0.4974 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 294.54 PRESS = 0.0 - Etot = -15478.7330 EKtot = 3476.3940 EPtot = -18955.1271 - BOND = 38.6471 ANGLE = 22.4464 DIHED = 13.6010 - 1-4 NB = 13.0223 1-4 EEL = -636.6775 VDWAALS = 2778.5538 - EELEC = -21184.7202 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.7981 - Density = 0.9879 - DV/DL = -6.9481 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 294.57 PRESS = 0.0 - Etot = -15472.1950 EKtot = 3482.9321 EPtot = -18955.1271 - BOND = 38.6471 ANGLE = 22.4464 DIHED = 13.6010 - 1-4 NB = 13.0223 1-4 EEL = -636.6775 VDWAALS = 2778.5538 - EELEC = -21184.7202 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.7981 - Density = 0.9892 - DV/DL = -6.9481 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 338.60 - SC_Etot= 7.0650 SC_EKtot= 7.0650 SC_EPtot = 0.0000 - SC_BOND= 2.4538 SC_ANGLE= 1.5427 SC_DIHED = 2.8669 - SC_14NB= 0.4548 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 294.63 PRESS = 0.0 - Etot = -15524.0858 EKtot = 3477.5513 EPtot = -19001.6371 - BOND = 39.3257 ANGLE = 21.2644 DIHED = 15.6594 - 1-4 NB = 16.7884 1-4 EEL = -647.0669 VDWAALS = 2693.6281 - EELEC = -21141.2361 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60059.3339 - Density = 0.9884 - DV/DL = -1.9965 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 294.48 PRESS = 0.0 - Etot = -15519.7480 EKtot = 3481.8892 EPtot = -19001.6371 - BOND = 39.3257 ANGLE = 21.2644 DIHED = 15.6594 - 1-4 NB = 16.7884 1-4 EEL = -647.0669 VDWAALS = 2693.6281 - EELEC = -21141.2361 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60059.3339 - Density = 0.9896 - DV/DL = -1.9965 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 264.21 - SC_Etot= 5.5128 SC_EKtot= 5.5128 SC_EPtot = 0.0000 - SC_BOND= 0.5732 SC_ANGLE= 2.1774 SC_DIHED = 5.7766 - SC_14NB= 0.2891 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 300.47 PRESS = 0.0 - Etot = -15557.6323 EKtot = 3546.3835 EPtot = -19104.0158 - BOND = 32.8181 ANGLE = 22.1678 DIHED = 17.0039 - 1-4 NB = 15.9543 1-4 EEL = -637.9304 VDWAALS = 2742.6767 - EELEC = -21296.7061 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60080.4964 - Density = 0.9880 - DV/DL = 8.8716 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 300.40 PRESS = 0.0 - Etot = -15552.1213 EKtot = 3551.8945 EPtot = -19104.0158 - BOND = 32.8181 ANGLE = 22.1678 DIHED = 17.0039 - 1-4 NB = 15.9543 1-4 EEL = -637.9304 VDWAALS = 2742.6767 - EELEC = -21296.7061 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60080.4964 - Density = 0.9892 - DV/DL = 8.8716 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 283.93 - SC_Etot= 5.9244 SC_EKtot= 5.9244 SC_EPtot = 0.0000 - SC_BOND= 2.7270 SC_ANGLE= 4.1255 SC_DIHED = 3.0746 - SC_14NB= 0.3664 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 305.17 PRESS = 0.0 - Etot = -15450.4801 EKtot = 3601.8655 EPtot = -19052.3456 - BOND = 32.7024 ANGLE = 21.4272 DIHED = 11.9364 - 1-4 NB = 16.3248 1-4 EEL = -636.2940 VDWAALS = 2775.3260 - EELEC = -21273.7684 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59550.0888 - Density = 0.9968 - DV/DL = 4.8779 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 305.03 PRESS = 0.0 - Etot = -15445.6879 EKtot = 3606.6577 EPtot = -19052.3456 - BOND = 32.7024 ANGLE = 21.4272 DIHED = 11.9364 - 1-4 NB = 16.3248 1-4 EEL = -636.2940 VDWAALS = 2775.3260 - EELEC = -21273.7684 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59550.0888 - Density = 0.9980 - DV/DL = 4.8779 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 246.34 - SC_Etot= 5.1400 SC_EKtot= 5.1400 SC_EPtot = 0.0000 - SC_BOND= 4.3869 SC_ANGLE= 4.6170 SC_DIHED = 4.7495 - SC_14NB= 0.6544 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 299.98 PRESS = 0.0 - Etot = -15446.7779 EKtot = 3540.6367 EPtot = -18987.4146 - BOND = 38.1124 ANGLE = 15.0023 DIHED = 18.6209 - 1-4 NB = 17.2762 1-4 EEL = -636.7814 VDWAALS = 2755.4847 - EELEC = -21195.1297 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60013.7896 - Density = 0.9891 - DV/DL = -1.4817 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 299.83 PRESS = 0.0 - Etot = -15442.3269 EKtot = 3545.0876 EPtot = -18987.4146 - BOND = 38.1124 ANGLE = 15.0023 DIHED = 18.6209 - 1-4 NB = 17.2762 1-4 EEL = -636.7814 VDWAALS = 2755.4847 - EELEC = -21195.1297 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60013.7896 - Density = 0.9903 - DV/DL = -1.4817 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 228.06 - SC_Etot= 4.7587 SC_EKtot= 4.7587 SC_EPtot = 0.0000 - SC_BOND= 0.9221 SC_ANGLE= 2.9947 SC_DIHED = 4.2858 - SC_14NB= 0.8889 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 298.14 PRESS = 0.0 - Etot = -15477.0065 EKtot = 3518.9719 EPtot = -18995.9784 - BOND = 29.4312 ANGLE = 18.5709 DIHED = 20.6309 - 1-4 NB = 14.1513 1-4 EEL = -635.2476 VDWAALS = 2874.2457 - EELEC = -21317.7608 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59645.1553 - Density = 0.9952 - DV/DL = -0.5693 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 297.87 PRESS = 0.0 - Etot = -15474.0329 EKtot = 3521.9456 EPtot = -18995.9784 - BOND = 29.4312 ANGLE = 18.5709 DIHED = 20.6309 - 1-4 NB = 14.1513 1-4 EEL = -635.2476 VDWAALS = 2874.2457 - EELEC = -21317.7608 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59645.1553 - Density = 0.9964 - DV/DL = -0.5693 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 196.70 - SC_Etot= 4.1041 SC_EKtot= 4.1041 SC_EPtot = 0.0000 - SC_BOND= 1.2293 SC_ANGLE= 3.5849 SC_DIHED = 3.5787 - SC_14NB= 0.1672 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 294.84 PRESS = 0.0 - Etot = -15496.8331 EKtot = 3479.9631 EPtot = -18976.7962 - BOND = 31.7601 ANGLE = 21.3855 DIHED = 23.3444 - 1-4 NB = 18.8970 1-4 EEL = -647.1419 VDWAALS = 2734.9953 - EELEC = -21160.0366 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59588.4291 - Density = 0.9962 - DV/DL = 15.6462 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 295.14 PRESS = 0.0 - Etot = -15487.0743 EKtot = 3489.7219 EPtot = -18976.7962 - BOND = 31.7601 ANGLE = 21.3855 DIHED = 23.3444 - 1-4 NB = 18.8970 1-4 EEL = -647.1419 VDWAALS = 2734.9953 - EELEC = -21160.0366 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59588.4291 - Density = 0.9974 - DV/DL = 15.6462 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 488.31 - SC_Etot= 10.1888 SC_EKtot= 10.1888 SC_EPtot = 0.0000 - SC_BOND= 1.4677 SC_ANGLE= 2.3489 SC_DIHED = 3.7063 - SC_14NB= 0.4213 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 298.94 PRESS = 0.0 - Etot = -15545.2381 EKtot = 3528.3560 EPtot = -19073.5941 - BOND = 35.6863 ANGLE = 19.8049 DIHED = 15.0127 - 1-4 NB = 18.2490 1-4 EEL = -652.2276 VDWAALS = 2821.1660 - EELEC = -21331.2854 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59921.8501 - Density = 0.9906 - DV/DL = 2.5924 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 298.73 PRESS = 0.0 - Etot = -15541.5091 EKtot = 3532.0850 EPtot = -19073.5941 - BOND = 35.6863 ANGLE = 19.8049 DIHED = 15.0127 - 1-4 NB = 18.2490 1-4 EEL = -652.2276 VDWAALS = 2821.1660 - EELEC = -21331.2854 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59921.8501 - Density = 0.9918 - DV/DL = 2.5924 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 213.03 - SC_Etot= 4.4450 SC_EKtot= 4.4450 SC_EPtot = 0.0000 - SC_BOND= 5.0994 SC_ANGLE= 1.5170 SC_DIHED = 4.7910 - SC_14NB= 0.3522 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 297.59 PRESS = 0.0 - Etot = -15494.0398 EKtot = 3512.4116 EPtot = -19006.4514 - BOND = 28.0769 ANGLE = 20.9287 DIHED = 15.9388 - 1-4 NB = 14.0105 1-4 EEL = -633.8706 VDWAALS = 2890.8238 - EELEC = -21342.3595 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60403.6797 - Density = 0.9827 - DV/DL = -6.7079 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 297.81 PRESS = 0.0 - Etot = -15485.1719 EKtot = 3521.2795 EPtot = -19006.4514 - BOND = 28.0769 ANGLE = 20.9287 DIHED = 15.9388 - 1-4 NB = 14.0105 1-4 EEL = -633.8706 VDWAALS = 2890.8238 - EELEC = -21342.3595 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60403.6797 - Density = 0.9839 - DV/DL = -6.7079 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 479.93 - SC_Etot= 10.0141 SC_EKtot= 10.0141 SC_EPtot = 0.0000 - SC_BOND= 2.1991 SC_ANGLE= 2.1906 SC_DIHED = 4.0806 - SC_14NB= 0.4422 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 299.09 PRESS = 0.0 - Etot = -15482.9479 EKtot = 3530.1423 EPtot = -19013.0902 - BOND = 32.3212 ANGLE = 22.1588 DIHED = 14.4746 - 1-4 NB = 13.7565 1-4 EEL = -639.7844 VDWAALS = 2899.2733 - EELEC = -21355.2902 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60129.0275 - Density = 0.9872 - DV/DL = -0.1508 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 298.88 PRESS = 0.0 - Etot = -15479.1823 EKtot = 3533.9080 EPtot = -19013.0902 - BOND = 32.3212 ANGLE = 22.1588 DIHED = 14.4746 - 1-4 NB = 13.7565 1-4 EEL = -639.7844 VDWAALS = 2899.2733 - EELEC = -21355.2902 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60129.0275 - Density = 0.9884 - DV/DL = -0.1508 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 187.20 - SC_Etot= 3.9060 SC_EKtot= 3.9060 SC_EPtot = 0.0000 - SC_BOND= 3.3113 SC_ANGLE= 4.2858 SC_DIHED = 2.7333 - SC_14NB= 0.1082 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 297.38 PRESS = 0.0 - Etot = -15499.3438 EKtot = 3509.9448 EPtot = -19009.2886 - BOND = 33.5608 ANGLE = 18.4021 DIHED = 10.5426 - 1-4 NB = 16.6295 1-4 EEL = -645.9726 VDWAALS = 2858.8395 - EELEC = -21301.2904 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60237.1281 - Density = 0.9854 - DV/DL = 1.1264 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 297.24 PRESS = 0.0 - Etot = -15494.7886 EKtot = 3514.5000 EPtot = -19009.2886 - BOND = 33.5608 ANGLE = 18.4021 DIHED = 10.5426 - 1-4 NB = 16.6295 1-4 EEL = -645.9726 VDWAALS = 2858.8395 - EELEC = -21301.2904 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60237.1281 - Density = 0.9866 - DV/DL = 1.1264 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 229.09 - SC_Etot= 4.7801 SC_EKtot= 4.7801 SC_EPtot = 0.0000 - SC_BOND= 1.5132 SC_ANGLE= 2.9586 SC_DIHED = 3.2046 - SC_14NB= 0.2732 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 299.10 PRESS = 0.0 - Etot = -15420.8845 EKtot = 3530.2844 EPtot = -18951.1689 - BOND = 27.6564 ANGLE = 18.4626 DIHED = 15.8234 - 1-4 NB = 16.6037 1-4 EEL = -644.6163 VDWAALS = 2744.8664 - EELEC = -21129.9650 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60442.7706 - Density = 0.9821 - DV/DL = -18.6661 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 298.96 PRESS = 0.0 - Etot = -15416.3164 EKtot = 3534.8525 EPtot = -18951.1689 - BOND = 27.6564 ANGLE = 18.4626 DIHED = 15.8234 - 1-4 NB = 16.6037 1-4 EEL = -644.6163 VDWAALS = 2744.8664 - EELEC = -21129.9650 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60442.7706 - Density = 0.9833 - DV/DL = -18.6661 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 267.94 - SC_Etot= 5.5907 SC_EKtot= 5.5907 SC_EPtot = 0.0000 - SC_BOND= 5.8310 SC_ANGLE= 3.1342 SC_DIHED = 3.5843 - SC_14NB= 0.4270 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 302.96 PRESS = 0.0 - Etot = -15427.0593 EKtot = 3575.8098 EPtot = -19002.8691 - BOND = 37.8294 ANGLE = 21.8972 DIHED = 11.9867 - 1-4 NB = 15.6447 1-4 EEL = -642.6841 VDWAALS = 2893.5953 - EELEC = -21341.1382 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59959.0836 - Density = 0.9900 - DV/DL = -6.7188 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 302.79 PRESS = 0.0 - Etot = -15422.6916 EKtot = 3580.1775 EPtot = -19002.8691 - BOND = 37.8294 ANGLE = 21.8972 DIHED = 11.9867 - 1-4 NB = 15.6447 1-4 EEL = -642.6841 VDWAALS = 2893.5953 - EELEC = -21341.1382 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59959.0836 - Density = 0.9912 - DV/DL = -6.7188 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 227.11 - SC_Etot= 4.7387 SC_EKtot= 4.7387 SC_EPtot = 0.0000 - SC_BOND= 4.6943 SC_ANGLE= 0.8899 SC_DIHED = 3.6463 - SC_14NB= 0.9103 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 305.40 PRESS = 0.0 - Etot = -15430.9137 EKtot = 3604.5767 EPtot = -19035.4904 - BOND = 30.4293 ANGLE = 16.8853 DIHED = 13.2997 - 1-4 NB = 12.7716 1-4 EEL = -638.0898 VDWAALS = 2813.5650 - EELEC = -21284.3515 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59736.2748 - Density = 0.9937 - DV/DL = 4.0395 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 305.11 PRESS = 0.0 - Etot = -15427.8964 EKtot = 3607.5940 EPtot = -19035.4904 - BOND = 30.4293 ANGLE = 16.8853 DIHED = 13.2997 - 1-4 NB = 12.7716 1-4 EEL = -638.0898 VDWAALS = 2813.5650 - EELEC = -21284.3515 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59736.2748 - Density = 0.9949 - DV/DL = 4.0395 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 186.40 - SC_Etot= 3.8893 SC_EKtot= 3.8893 SC_EPtot = 0.0000 - SC_BOND= 1.9744 SC_ANGLE= 1.0012 SC_DIHED = 3.2145 - SC_14NB= 1.0074 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 293.73 PRESS = 0.0 - Etot = -15622.5720 EKtot = 3466.8843 EPtot = -19089.4563 - BOND = 28.0923 ANGLE = 20.5887 DIHED = 18.2534 - 1-4 NB = 14.5747 1-4 EEL = -634.3229 VDWAALS = 2848.4081 - EELEC = -21385.0507 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59791.4263 - Density = 0.9928 - DV/DL = -2.7497 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 293.57 PRESS = 0.0 - Etot = -15618.3528 EKtot = 3471.1035 EPtot = -19089.4563 - BOND = 28.0923 ANGLE = 20.5887 DIHED = 18.2534 - 1-4 NB = 14.5747 1-4 EEL = -634.3229 VDWAALS = 2848.4081 - EELEC = -21385.0507 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59791.4263 - Density = 0.9940 - DV/DL = -2.7497 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 268.82 - SC_Etot= 5.6092 SC_EKtot= 5.6092 SC_EPtot = 0.0000 - SC_BOND= 3.8644 SC_ANGLE= 1.7807 SC_DIHED = 4.4396 - SC_14NB= 0.1143 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 297.02 PRESS = 0.0 - Etot = -15594.9875 EKtot = 3505.6504 EPtot = -19100.6379 - BOND = 37.9080 ANGLE = 23.1853 DIHED = 12.4940 - 1-4 NB = 16.1393 1-4 EEL = -640.3789 VDWAALS = 2834.5540 - EELEC = -21384.5396 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59505.3421 - Density = 0.9976 - DV/DL = 0.2399 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 296.74 PRESS = 0.0 - Etot = -15592.0300 EKtot = 3508.6079 EPtot = -19100.6379 - BOND = 37.9080 ANGLE = 23.1853 DIHED = 12.4940 - 1-4 NB = 16.1393 1-4 EEL = -640.3789 VDWAALS = 2834.5540 - EELEC = -21384.5396 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59505.3421 - Density = 0.9988 - DV/DL = 0.2399 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 172.47 - SC_Etot= 3.5986 SC_EKtot= 3.5986 SC_EPtot = 0.0000 - SC_BOND= 2.9705 SC_ANGLE= 3.6312 SC_DIHED = 3.8843 - SC_14NB= 0.3585 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 293.61 PRESS = 0.0 - Etot = -15617.3394 EKtot = 3465.4426 EPtot = -19082.7820 - BOND = 40.3294 ANGLE = 25.9295 DIHED = 16.7122 - 1-4 NB = 13.5504 1-4 EEL = -642.4159 VDWAALS = 2773.2443 - EELEC = -21310.1319 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59821.0205 - Density = 0.9923 - DV/DL = -14.6747 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 293.49 PRESS = 0.0 - Etot = -15612.5948 EKtot = 3470.1873 EPtot = -19082.7820 - BOND = 40.3294 ANGLE = 25.9295 DIHED = 16.7122 - 1-4 NB = 13.5504 1-4 EEL = -642.4159 VDWAALS = 2773.2443 - EELEC = -21310.1319 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59821.0205 - Density = 0.9935 - DV/DL = -14.6747 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 304.28 - SC_Etot= 6.3490 SC_EKtot= 6.3490 SC_EPtot = 0.0000 - SC_BOND= 2.9013 SC_ANGLE= 3.1472 SC_DIHED = 3.6194 - SC_14NB= 0.1957 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 293.26 PRESS = 0.0 - Etot = -15484.4005 EKtot = 3461.3606 EPtot = -18945.7611 - BOND = 37.5730 ANGLE = 24.0288 DIHED = 11.8329 - 1-4 NB = 18.6949 1-4 EEL = -648.6741 VDWAALS = 2687.8711 - EELEC = -21077.0876 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60100.2286 - Density = 0.9877 - DV/DL = 17.3370 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 293.11 PRESS = 0.0 - Etot = -15480.0509 EKtot = 3465.7102 EPtot = -18945.7611 - BOND = 37.5730 ANGLE = 24.0288 DIHED = 11.8329 - 1-4 NB = 18.6949 1-4 EEL = -648.6741 VDWAALS = 2687.8711 - EELEC = -21077.0876 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60100.2286 - Density = 0.9889 - DV/DL = 17.3370 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 265.47 - SC_Etot= 5.5392 SC_EKtot= 5.5392 SC_EPtot = 0.0000 - SC_BOND= 2.0052 SC_ANGLE= 8.8105 SC_DIHED = 4.9762 - SC_14NB= 0.7809 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 307.89 PRESS = 0.0 - Etot = -15363.5498 EKtot = 3633.9888 EPtot = -18997.5386 - BOND = 42.0122 ANGLE = 30.3255 DIHED = 25.4293 - 1-4 NB = 14.8399 1-4 EEL = -644.7890 VDWAALS = 2788.9131 - EELEC = -21254.2695 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60232.2534 - Density = 0.9855 - DV/DL = 10.7865 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 307.87 PRESS = 0.0 - Etot = -15357.3335 EKtot = 3640.2051 EPtot = -18997.5386 - BOND = 42.0122 ANGLE = 30.3255 DIHED = 25.4293 - 1-4 NB = 14.8399 1-4 EEL = -644.7890 VDWAALS = 2788.9131 - EELEC = -21254.2695 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60232.2534 - Density = 0.9867 - DV/DL = 10.7865 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 442.69 - SC_Etot= 9.2370 SC_EKtot= 9.2370 SC_EPtot = 0.0000 - SC_BOND= 4.7829 SC_ANGLE= 3.5266 SC_DIHED = 3.6150 - SC_14NB= 0.4159 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 292.83 PRESS = 0.0 - Etot = -15624.5250 EKtot = 3456.2581 EPtot = -19080.7831 - BOND = 27.2554 ANGLE = 23.0788 DIHED = 19.3712 - 1-4 NB = 13.6603 1-4 EEL = -636.2404 VDWAALS = 2747.1074 - EELEC = -21275.0159 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60165.7732 - Density = 0.9866 - DV/DL = 13.1455 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 292.69 PRESS = 0.0 - Etot = -15620.1012 EKtot = 3460.6819 EPtot = -19080.7831 - BOND = 27.2554 ANGLE = 23.0788 DIHED = 19.3712 - 1-4 NB = 13.6603 1-4 EEL = -636.2404 VDWAALS = 2747.1074 - EELEC = -21275.0159 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60165.7732 - Density = 0.9878 - DV/DL = 13.1455 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 251.54 - SC_Etot= 5.2485 SC_EKtot= 5.2485 SC_EPtot = 0.0000 - SC_BOND= 0.3391 SC_ANGLE= 3.0677 SC_DIHED = 4.0824 - SC_14NB= 0.4040 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 301.64 PRESS = 0.0 - Etot = -15447.1938 EKtot = 3560.2458 EPtot = -19007.4396 - BOND = 25.8984 ANGLE = 15.0735 DIHED = 26.2276 - 1-4 NB = 12.7593 1-4 EEL = -641.1781 VDWAALS = 2826.7875 - EELEC = -21273.0080 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60350.7068 - Density = 0.9836 - DV/DL = 3.4644 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 301.69 PRESS = 0.0 - Etot = -15440.3134 EKtot = 3567.1262 EPtot = -19007.4396 - BOND = 25.8984 ANGLE = 15.0735 DIHED = 26.2276 - 1-4 NB = 12.7593 1-4 EEL = -641.1781 VDWAALS = 2826.7875 - EELEC = -21273.0080 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60350.7068 - Density = 0.9848 - DV/DL = 3.4644 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 337.15 - SC_Etot= 7.0347 SC_EKtot= 7.0347 SC_EPtot = 0.0000 - SC_BOND= 2.7097 SC_ANGLE= 1.7684 SC_DIHED = 3.5898 - SC_14NB= 0.1913 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 294.20 PRESS = 0.0 - Etot = -15455.3002 EKtot = 3472.4062 EPtot = -18927.7065 - BOND = 27.7756 ANGLE = 19.4712 DIHED = 17.0949 - 1-4 NB = 14.9267 1-4 EEL = -637.2143 VDWAALS = 2712.3721 - EELEC = -21082.1327 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60347.5135 - Density = 0.9836 - DV/DL = 3.2043 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 293.88 PRESS = 0.0 - Etot = -15452.8896 EKtot = 3474.8169 EPtot = -18927.7065 - BOND = 27.7756 ANGLE = 19.4712 DIHED = 17.0949 - 1-4 NB = 14.9267 1-4 EEL = -637.2143 VDWAALS = 2712.3721 - EELEC = -21082.1327 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60347.5135 - Density = 0.9848 - DV/DL = 3.2043 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 238.45 - SC_Etot= 4.9755 SC_EKtot= 4.9755 SC_EPtot = 0.0000 - SC_BOND= 1.4633 SC_ANGLE= 2.1979 SC_DIHED = 3.9725 - SC_14NB= 0.3955 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 300.63 PRESS = 0.0 - Etot = -15477.4492 EKtot = 3548.3174 EPtot = -19025.7666 - BOND = 32.3386 ANGLE = 26.4395 DIHED = 14.8502 - 1-4 NB = 15.2577 1-4 EEL = -636.2994 VDWAALS = 2780.4422 - EELEC = -21258.7953 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60500.7334 - Density = 0.9811 - DV/DL = 6.8974 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 300.57 PRESS = 0.0 - Etot = -15471.9028 EKtot = 3553.8638 EPtot = -19025.7666 - BOND = 32.3386 ANGLE = 26.4395 DIHED = 14.8502 - 1-4 NB = 15.2577 1-4 EEL = -636.2994 VDWAALS = 2780.4422 - EELEC = -21258.7953 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60500.7334 - Density = 0.9823 - DV/DL = 6.8974 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 292.25 - SC_Etot= 6.0979 SC_EKtot= 6.0979 SC_EPtot = 0.0000 - SC_BOND= 1.6984 SC_ANGLE= 2.4946 SC_DIHED = 4.4370 - SC_14NB= 0.7480 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 307.34 PRESS = 0.0 - Etot = -15411.9017 EKtot = 3627.4805 EPtot = -19039.3822 - BOND = 33.2352 ANGLE = 15.6728 DIHED = 17.7624 - 1-4 NB = 15.7364 1-4 EEL = -644.9182 VDWAALS = 2715.0259 - EELEC = -21191.8968 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60070.4404 - Density = 0.9882 - DV/DL = 5.0173 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 307.21 PRESS = 0.0 - Etot = -15406.9903 EKtot = 3632.3918 EPtot = -19039.3822 - BOND = 33.2352 ANGLE = 15.6728 DIHED = 17.7624 - 1-4 NB = 15.7364 1-4 EEL = -644.9182 VDWAALS = 2715.0259 - EELEC = -21191.8968 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60070.4404 - Density = 0.9894 - DV/DL = 5.0173 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 257.37 - SC_Etot= 5.3702 SC_EKtot= 5.3702 SC_EPtot = 0.0000 - SC_BOND= 2.3240 SC_ANGLE= 1.0025 SC_DIHED = 2.7247 - SC_14NB= 0.4046 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 294.72 PRESS = 0.0 - Etot = -15546.6914 EKtot = 3478.5576 EPtot = -19025.2491 - BOND = 29.7270 ANGLE = 25.6960 DIHED = 14.6941 - 1-4 NB = 13.5071 1-4 EEL = -640.4349 VDWAALS = 2796.5062 - EELEC = -21264.9445 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59612.3688 - Density = 0.9958 - DV/DL = -22.3323 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 294.90 PRESS = 0.0 - Etot = -15538.3736 EKtot = 3486.8755 EPtot = -19025.2491 - BOND = 29.7270 ANGLE = 25.6960 DIHED = 14.6941 - 1-4 NB = 13.5071 1-4 EEL = -640.4349 VDWAALS = 2796.5062 - EELEC = -21264.9445 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59612.3688 - Density = 0.9970 - DV/DL = -22.3323 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 429.99 - SC_Etot= 8.9720 SC_EKtot= 8.9720 SC_EPtot = 0.0000 - SC_BOND= 1.5442 SC_ANGLE= 1.8122 SC_DIHED = 4.7110 - SC_14NB= 0.3429 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 296.74 PRESS = 0.0 - Etot = -15543.3065 EKtot = 3502.3530 EPtot = -19045.6595 - BOND = 32.8076 ANGLE = 19.1643 DIHED = 15.5022 - 1-4 NB = 16.5926 1-4 EEL = -643.3165 VDWAALS = 2858.9700 - EELEC = -21345.3797 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60419.5732 - Density = 0.9825 - DV/DL = 17.8038 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 296.71 PRESS = 0.0 - Etot = -15537.4466 EKtot = 3508.2129 EPtot = -19045.6595 - BOND = 32.8076 ANGLE = 19.1643 DIHED = 15.5022 - 1-4 NB = 16.5926 1-4 EEL = -643.3165 VDWAALS = 2858.9700 - EELEC = -21345.3797 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60419.5732 - Density = 0.9837 - DV/DL = 17.8038 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 330.76 - SC_Etot= 6.9014 SC_EKtot= 6.9014 SC_EPtot = 0.0000 - SC_BOND= 3.0668 SC_ANGLE= 5.7356 SC_DIHED = 3.5885 - SC_14NB= 0.0269 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 304.52 PRESS = 0.0 - Etot = -15381.3076 EKtot = 3594.2700 EPtot = -18975.5776 - BOND = 27.1876 ANGLE = 22.5960 DIHED = 16.3159 - 1-4 NB = 12.7324 1-4 EEL = -636.7090 VDWAALS = 2799.3421 - EELEC = -21217.0425 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60419.5732 - Density = 0.9825 - DV/DL = -4.3928 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 304.65 PRESS = 0.0 - Etot = -15373.4722 EKtot = 3602.1055 EPtot = -18975.5776 - BOND = 27.1876 ANGLE = 22.5960 DIHED = 16.3159 - 1-4 NB = 12.7324 1-4 EEL = -636.7090 VDWAALS = 2799.3421 - EELEC = -21217.0425 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60419.5732 - Density = 0.9837 - DV/DL = -4.3928 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 393.42 - SC_Etot= 8.2088 SC_EKtot= 8.2088 SC_EPtot = 0.0000 - SC_BOND= 5.1445 SC_ANGLE= 3.3185 SC_DIHED = 5.0691 - SC_14NB= 0.7913 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 295.18 PRESS = 0.0 - Etot = -15502.6775 EKtot = 3483.9609 EPtot = -18986.6384 - BOND = 37.1646 ANGLE = 20.3899 DIHED = 14.1491 - 1-4 NB = 14.4821 1-4 EEL = -637.3956 VDWAALS = 2770.3550 - EELEC = -21205.7835 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60681.9255 - Density = 0.9782 - DV/DL = -6.1827 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 295.23 PRESS = 0.0 - Etot = -15495.9588 EKtot = 3490.6797 EPtot = -18986.6384 - BOND = 37.1646 ANGLE = 20.3899 DIHED = 14.1491 - 1-4 NB = 14.4821 1-4 EEL = -637.3956 VDWAALS = 2770.3550 - EELEC = -21205.7835 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60681.9255 - Density = 0.9794 - DV/DL = -6.1827 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 374.52 - SC_Etot= 7.8145 SC_EKtot= 7.8145 SC_EPtot = 0.0000 - SC_BOND= 2.9850 SC_ANGLE= 2.2339 SC_DIHED = 3.8216 - SC_14NB= 0.1982 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 305.85 PRESS = 0.0 - Etot = -15286.5632 EKtot = 3609.8933 EPtot = -18896.4565 - BOND = 32.7517 ANGLE = 21.2904 DIHED = 11.9897 - 1-4 NB = 13.7187 1-4 EEL = -639.8741 VDWAALS = 2791.5649 - EELEC = -21127.8978 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61030.2898 - Density = 0.9726 - DV/DL = 1.1945 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 306.09 PRESS = 0.0 - Etot = -15277.3701 EKtot = 3619.0864 EPtot = -18896.4565 - BOND = 32.7517 ANGLE = 21.2904 DIHED = 11.9897 - 1-4 NB = 13.7187 1-4 EEL = -639.8741 VDWAALS = 2791.5649 - EELEC = -21127.8978 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61030.2898 - Density = 0.9738 - DV/DL = 1.1945 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 465.15 - SC_Etot= 9.7055 SC_EKtot= 9.7055 SC_EPtot = 0.0000 - SC_BOND= 2.6000 SC_ANGLE= 3.4342 SC_DIHED = 3.6431 - SC_14NB= 1.2560 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 286.17 PRESS = 0.0 - Etot = -15611.5166 EKtot = 3377.6704 EPtot = -18989.1870 - BOND = 28.9871 ANGLE = 21.9061 DIHED = 13.3663 - 1-4 NB = 15.4699 1-4 EEL = -641.9995 VDWAALS = 2742.5613 - EELEC = -21169.4783 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60279.8141 - Density = 0.9847 - DV/DL = -4.1088 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 286.03 PRESS = 0.0 - Etot = -15607.2475 EKtot = 3381.9395 EPtot = -18989.1870 - BOND = 28.9871 ANGLE = 21.9061 DIHED = 13.3663 - 1-4 NB = 15.4699 1-4 EEL = -641.9995 VDWAALS = 2742.5613 - EELEC = -21169.4783 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60279.8141 - Density = 0.9859 - DV/DL = -4.1088 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 225.62 - SC_Etot= 4.7078 SC_EKtot= 4.7078 SC_EPtot = 0.0000 - SC_BOND= 2.0697 SC_ANGLE= 3.6578 SC_DIHED = 5.4389 - SC_14NB= 0.6840 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 302.32 PRESS = 0.0 - Etot = -15405.7681 EKtot = 3568.3018 EPtot = -18974.0699 - BOND = 32.8403 ANGLE = 17.5766 DIHED = 26.7009 - 1-4 NB = 16.0803 1-4 EEL = -639.9763 VDWAALS = 2833.8348 - EELEC = -21261.1265 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59958.4873 - Density = 0.9900 - DV/DL = 4.8595 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 302.56 PRESS = 0.0 - Etot = -15396.7225 EKtot = 3577.3474 EPtot = -18974.0699 - BOND = 32.8403 ANGLE = 17.5766 DIHED = 26.7009 - 1-4 NB = 16.0803 1-4 EEL = -639.9763 VDWAALS = 2833.8348 - EELEC = -21261.1265 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59958.4873 - Density = 0.9912 - DV/DL = 4.8595 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 441.53 - SC_Etot= 9.2126 SC_EKtot= 9.2126 SC_EPtot = 0.0000 - SC_BOND= 2.5351 SC_ANGLE= 1.0376 SC_DIHED = 3.3470 - SC_14NB= 0.7241 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 305.65 PRESS = 0.0 - Etot = -15384.9466 EKtot = 3607.5193 EPtot = -18992.4658 - BOND = 34.0309 ANGLE = 15.2542 DIHED = 21.1567 - 1-4 NB = 15.4134 1-4 EEL = -639.2790 VDWAALS = 2791.4164 - EELEC = -21230.4585 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60372.5292 - Density = 0.9832 - DV/DL = 6.5502 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 305.51 PRESS = 0.0 - Etot = -15380.2193 EKtot = 3612.2466 EPtot = -18992.4658 - BOND = 34.0309 ANGLE = 15.2542 DIHED = 21.1567 - 1-4 NB = 15.4134 1-4 EEL = -639.2790 VDWAALS = 2791.4164 - EELEC = -21230.4585 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60372.5292 - Density = 0.9844 - DV/DL = 6.5502 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 263.59 - SC_Etot= 5.5000 SC_EKtot= 5.5000 SC_EPtot = 0.0000 - SC_BOND= 2.2498 SC_ANGLE= 2.9655 SC_DIHED = 3.9116 - SC_14NB= 0.1767 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 295.86 PRESS = 0.0 - Etot = -15581.0618 EKtot = 3492.0559 EPtot = -19073.1177 - BOND = 29.9224 ANGLE = 25.1609 DIHED = 24.2688 - 1-4 NB = 14.9769 1-4 EEL = -643.2462 VDWAALS = 2666.4946 - EELEC = -21190.6951 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60906.5796 - Density = 0.9746 - DV/DL = -9.9242 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 295.89 PRESS = 0.0 - Etot = -15574.5462 EKtot = 3498.5715 EPtot = -19073.1177 - BOND = 29.9224 ANGLE = 25.1609 DIHED = 24.2688 - 1-4 NB = 14.9769 1-4 EEL = -643.2462 VDWAALS = 2666.4946 - EELEC = -21190.6951 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60906.5796 - Density = 0.9758 - DV/DL = -9.9242 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 313.72 - SC_Etot= 6.5459 SC_EKtot= 6.5459 SC_EPtot = 0.0000 - SC_BOND= 1.4259 SC_ANGLE= 1.1154 SC_DIHED = 3.2705 - SC_14NB= 0.7834 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 294.23 PRESS = 0.0 - Etot = -15570.7716 EKtot = 3472.8044 EPtot = -19043.5760 - BOND = 26.0346 ANGLE = 25.9064 DIHED = 17.1146 - 1-4 NB = 14.8186 1-4 EEL = -641.1271 VDWAALS = 2951.7548 - EELEC = -21438.0779 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59986.0974 - Density = 0.9896 - DV/DL = 3.8492 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 294.04 PRESS = 0.0 - Etot = -15566.9637 EKtot = 3476.6123 EPtot = -19043.5760 - BOND = 26.0346 ANGLE = 25.9064 DIHED = 17.1146 - 1-4 NB = 14.8186 1-4 EEL = -641.1271 VDWAALS = 2951.7548 - EELEC = -21438.0779 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59986.0974 - Density = 0.9908 - DV/DL = 3.8492 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 183.68 - SC_Etot= 3.8326 SC_EKtot= 3.8326 SC_EPtot = 0.0000 - SC_BOND= 2.4635 SC_ANGLE= 3.8161 SC_DIHED = 2.8206 - SC_14NB= 0.6575 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 300.55 PRESS = 0.0 - Etot = -15410.8562 EKtot = 3547.3811 EPtot = -18958.2373 - BOND = 29.5492 ANGLE = 15.8020 DIHED = 29.6278 - 1-4 NB = 13.7520 1-4 EEL = -641.2065 VDWAALS = 2729.1761 - EELEC = -21134.9379 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60520.5215 - Density = 0.9808 - DV/DL = -6.8648 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 300.42 PRESS = 0.0 - Etot = -15406.1286 EKtot = 3552.1086 EPtot = -18958.2373 - BOND = 29.5492 ANGLE = 15.8020 DIHED = 29.6278 - 1-4 NB = 13.7520 1-4 EEL = -641.2065 VDWAALS = 2729.1761 - EELEC = -21134.9379 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60520.5215 - Density = 0.9820 - DV/DL = -6.8648 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 237.52 - SC_Etot= 4.9560 SC_EKtot= 4.9560 SC_EPtot = 0.0000 - SC_BOND= 3.5014 SC_ANGLE= 0.7675 SC_DIHED = 4.5775 - SC_14NB= 1.0357 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 301.40 PRESS = 0.0 - Etot = -15396.4804 EKtot = 3557.3716 EPtot = -18953.8520 - BOND = 34.3287 ANGLE = 19.3157 DIHED = 22.6449 - 1-4 NB = 14.0018 1-4 EEL = -642.4375 VDWAALS = 2809.7857 - EELEC = -21211.4915 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60283.4944 - Density = 0.9847 - DV/DL = 7.9741 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 301.50 PRESS = 0.0 - Etot = -15388.9438 EKtot = 3564.9082 EPtot = -18953.8520 - BOND = 34.3287 ANGLE = 19.3157 DIHED = 22.6449 - 1-4 NB = 14.0018 1-4 EEL = -642.4375 VDWAALS = 2809.7857 - EELEC = -21211.4915 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60283.4944 - Density = 0.9859 - DV/DL = 7.9741 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 448.76 - SC_Etot= 9.3637 SC_EKtot= 9.3637 SC_EPtot = 0.0000 - SC_BOND= 1.4140 SC_ANGLE= 3.4025 SC_DIHED = 4.5636 - SC_14NB= 0.1888 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 298.16 PRESS = 0.0 - Etot = -15416.8293 EKtot = 3519.1289 EPtot = -18935.9582 - BOND = 35.4070 ANGLE = 23.7610 DIHED = 20.1473 - 1-4 NB = 13.9863 1-4 EEL = -635.6116 VDWAALS = 2909.0679 - EELEC = -21302.7161 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60025.2450 - Density = 0.9889 - DV/DL = 10.9022 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 298.02 PRESS = 0.0 - Etot = -15412.2401 EKtot = 3523.7180 EPtot = -18935.9582 - BOND = 35.4070 ANGLE = 23.7610 DIHED = 20.1473 - 1-4 NB = 13.9863 1-4 EEL = -635.6116 VDWAALS = 2909.0679 - EELEC = -21302.7161 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60025.2450 - Density = 0.9901 - DV/DL = 10.9022 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 247.73 - SC_Etot= 5.1690 SC_EKtot= 5.1690 SC_EPtot = 0.0000 - SC_BOND= 2.4199 SC_ANGLE= 2.2047 SC_DIHED = 4.4562 - SC_14NB= 0.3183 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 298.67 PRESS = 0.0 - Etot = -15439.7406 EKtot = 3525.2017 EPtot = -18964.9423 - BOND = 34.3755 ANGLE = 27.5930 DIHED = 16.1495 - 1-4 NB = 13.0672 1-4 EEL = -642.2480 VDWAALS = 2807.7779 - EELEC = -21221.6573 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60447.7323 - Density = 0.9820 - DV/DL = 17.3249 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 298.52 PRESS = 0.0 - Etot = -15435.3170 EKtot = 3529.6252 EPtot = -18964.9423 - BOND = 34.3755 ANGLE = 27.5930 DIHED = 16.1495 - 1-4 NB = 13.0672 1-4 EEL = -642.2480 VDWAALS = 2807.7779 - EELEC = -21221.6573 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60447.7323 - Density = 0.9832 - DV/DL = 17.3249 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 257.38 - SC_Etot= 5.3705 SC_EKtot= 5.3705 SC_EPtot = 0.0000 - SC_BOND= 2.4204 SC_ANGLE= 4.5294 SC_DIHED = 3.3558 - SC_14NB= 0.4551 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 295.82 PRESS = 0.0 - Etot = -15433.6843 EKtot = 3491.4912 EPtot = -18925.1755 - BOND = 32.0080 ANGLE = 18.6749 DIHED = 21.3532 - 1-4 NB = 15.1293 1-4 EEL = -643.0831 VDWAALS = 2727.3733 - EELEC = -21096.6310 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60738.4810 - Density = 0.9773 - DV/DL = 13.8564 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 296.04 PRESS = 0.0 - Etot = -15424.8857 EKtot = 3500.2898 EPtot = -18925.1755 - BOND = 32.0080 ANGLE = 18.6749 DIHED = 21.3532 - 1-4 NB = 15.1293 1-4 EEL = -643.0831 VDWAALS = 2727.3733 - EELEC = -21096.6310 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60738.4810 - Density = 0.9785 - DV/DL = 13.8564 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 425.91 - SC_Etot= 8.8868 SC_EKtot= 8.8868 SC_EPtot = 0.0000 - SC_BOND= 0.5658 SC_ANGLE= 1.8189 SC_DIHED = 3.4579 - SC_14NB= 0.8697 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 294.73 PRESS = 0.0 - Etot = -15497.4778 EKtot = 3478.6934 EPtot = -18976.1711 - BOND = 32.1105 ANGLE = 23.1964 DIHED = 16.5307 - 1-4 NB = 16.6580 1-4 EEL = -645.0546 VDWAALS = 2925.7318 - EELEC = -21345.3440 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60577.6823 - Density = 0.9799 - DV/DL = 5.2577 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 294.74 PRESS = 0.0 - Etot = -15491.2278 EKtot = 3484.9434 EPtot = -18976.1711 - BOND = 32.1105 ANGLE = 23.1964 DIHED = 16.5307 - 1-4 NB = 16.6580 1-4 EEL = -645.0546 VDWAALS = 2925.7318 - EELEC = -21345.3440 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60577.6823 - Density = 0.9811 - DV/DL = 5.2577 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 309.96 - SC_Etot= 6.4674 SC_EKtot= 6.4674 SC_EPtot = 0.0000 - SC_BOND= 1.6137 SC_ANGLE= 3.2738 SC_DIHED = 3.9499 - SC_14NB= 0.6652 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 299.52 PRESS = 0.0 - Etot = -15497.8381 EKtot = 3535.1658 EPtot = -19033.0038 - BOND = 28.3316 ANGLE = 13.6897 DIHED = 15.4365 - 1-4 NB = 16.7714 1-4 EEL = -636.4187 VDWAALS = 2886.4437 - EELEC = -21357.2581 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60217.9305 - Density = 0.9857 - DV/DL = -7.6929 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 299.58 PRESS = 0.0 - Etot = -15490.8559 EKtot = 3542.1479 EPtot = -19033.0038 - BOND = 28.3316 ANGLE = 13.6897 DIHED = 15.4365 - 1-4 NB = 16.7714 1-4 EEL = -636.4187 VDWAALS = 2886.4437 - EELEC = -21357.2581 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60217.9305 - Density = 0.9870 - DV/DL = -7.6929 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 348.77 - SC_Etot= 7.2774 SC_EKtot= 7.2774 SC_EPtot = 0.0000 - SC_BOND= 3.9626 SC_ANGLE= 1.1060 SC_DIHED = 4.7389 - SC_14NB= 0.1677 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 302.58 PRESS = 0.0 - Etot = -15376.9132 EKtot = 3571.2952 EPtot = -18948.2084 - BOND = 34.2793 ANGLE = 26.5720 DIHED = 17.2510 - 1-4 NB = 20.2355 1-4 EEL = -645.6318 VDWAALS = 2919.7242 - EELEC = -21320.6385 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60276.8467 - Density = 0.9848 - DV/DL = -3.3407 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 302.56 PRESS = 0.0 - Etot = -15370.8282 EKtot = 3577.3801 EPtot = -18948.2084 - BOND = 34.2793 ANGLE = 26.5720 DIHED = 17.2510 - 1-4 NB = 20.2355 1-4 EEL = -645.6318 VDWAALS = 2919.7242 - EELEC = -21320.6385 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60276.8467 - Density = 0.9860 - DV/DL = -3.3407 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 324.94 - SC_Etot= 6.7800 SC_EKtot= 6.7800 SC_EPtot = 0.0000 - SC_BOND= 3.9596 SC_ANGLE= 1.8198 SC_DIHED = 2.8781 - SC_14NB= 0.5128 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 305.52 PRESS = 0.0 - Etot = -15524.7550 EKtot = 3606.0776 EPtot = -19130.8327 - BOND = 33.7254 ANGLE = 32.5950 DIHED = 22.8201 - 1-4 NB = 14.5106 1-4 EEL = -644.8631 VDWAALS = 2772.7805 - EELEC = -21362.4012 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60329.0332 - Density = 0.9839 - DV/DL = -3.4297 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 305.27 PRESS = 0.0 - Etot = -15521.4352 EKtot = 3609.3975 EPtot = -19130.8327 - BOND = 33.7254 ANGLE = 32.5950 DIHED = 22.8201 - 1-4 NB = 14.5106 1-4 EEL = -644.8631 VDWAALS = 2772.7805 - EELEC = -21362.4012 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60329.0332 - Density = 0.9851 - DV/DL = -3.4297 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 177.74 - SC_Etot= 3.7087 SC_EKtot= 3.7087 SC_EPtot = 0.0000 - SC_BOND= 2.9794 SC_ANGLE= 3.0909 SC_DIHED = 3.5150 - SC_14NB= 0.1914 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 293.26 PRESS = 0.0 - Etot = -15539.9275 EKtot = 3461.3044 EPtot = -19001.2320 - BOND = 26.4344 ANGLE = 25.5598 DIHED = 15.3816 - 1-4 NB = 16.8570 1-4 EEL = -637.0103 VDWAALS = 2824.7222 - EELEC = -21273.1767 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.8240 - Density = 0.9861 - DV/DL = -9.6760 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 293.41 PRESS = 0.0 - Etot = -15532.0042 EKtot = 3469.2278 EPtot = -19001.2320 - BOND = 26.4344 ANGLE = 25.5598 DIHED = 15.3816 - 1-4 NB = 16.8570 1-4 EEL = -637.0103 VDWAALS = 2824.7222 - EELEC = -21273.1767 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.8240 - Density = 0.9873 - DV/DL = -9.6760 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 429.09 - SC_Etot= 8.9532 SC_EKtot= 8.9532 SC_EPtot = 0.0000 - SC_BOND= 2.9863 SC_ANGLE= 1.8181 SC_DIHED = 3.6756 - SC_14NB= 0.4820 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 298.41 PRESS = 0.0 - Etot = -15556.0815 EKtot = 3522.0640 EPtot = -19078.1455 - BOND = 28.1242 ANGLE = 18.0253 DIHED = 14.3595 - 1-4 NB = 14.1465 1-4 EEL = -633.8093 VDWAALS = 2795.8885 - EELEC = -21314.8801 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.8240 - Density = 0.9861 - DV/DL = 6.7692 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 298.44 PRESS = 0.0 - Etot = -15549.4296 EKtot = 3528.7158 EPtot = -19078.1455 - BOND = 28.1242 ANGLE = 18.0253 DIHED = 14.3595 - 1-4 NB = 14.1465 1-4 EEL = -633.8093 VDWAALS = 2795.8885 - EELEC = -21314.8801 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.8240 - Density = 0.9873 - DV/DL = 6.7692 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 344.52 - SC_Etot= 7.1886 SC_EKtot= 7.1886 SC_EPtot = 0.0000 - SC_BOND= 10.6227 SC_ANGLE= 2.0577 SC_DIHED = 6.9696 - SC_14NB= 0.1710 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 295.32 PRESS = 0.0 - Etot = -15554.8724 EKtot = 3485.6709 EPtot = -19040.5433 - BOND = 32.6054 ANGLE = 16.7336 DIHED = 16.9245 - 1-4 NB = 16.6906 1-4 EEL = -640.0955 VDWAALS = 2698.0982 - EELEC = -21181.5002 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60018.7271 - Density = 0.9890 - DV/DL = 3.0683 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 295.13 PRESS = 0.0 - Etot = -15550.9583 EKtot = 3489.5850 EPtot = -19040.5433 - BOND = 32.6054 ANGLE = 16.7336 DIHED = 16.9245 - 1-4 NB = 16.6906 1-4 EEL = -640.0955 VDWAALS = 2698.0982 - EELEC = -21181.5002 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60018.7271 - Density = 0.9902 - DV/DL = 3.0683 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 201.50 - SC_Etot= 4.2044 SC_EKtot= 4.2044 SC_EPtot = 0.0000 - SC_BOND= 3.5576 SC_ANGLE= 1.2702 SC_DIHED = 3.7636 - SC_14NB= 0.9857 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 299.68 PRESS = 0.0 - Etot = -15479.7174 EKtot = 3537.0732 EPtot = -19016.7907 - BOND = 36.4748 ANGLE = 18.5320 DIHED = 7.8891 - 1-4 NB = 15.9547 1-4 EEL = -639.2732 VDWAALS = 2815.0115 - EELEC = -21271.3796 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60221.2743 - Density = 0.9857 - DV/DL = 2.5351 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 299.72 PRESS = 0.0 - Etot = -15472.9215 EKtot = 3543.8691 EPtot = -19016.7907 - BOND = 36.4748 ANGLE = 18.5320 DIHED = 7.8891 - 1-4 NB = 15.9547 1-4 EEL = -639.2732 VDWAALS = 2815.0115 - EELEC = -21271.3796 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60221.2743 - Density = 0.9869 - DV/DL = 2.5351 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 397.83 - SC_Etot= 8.3010 SC_EKtot= 8.3010 SC_EPtot = 0.0000 - SC_BOND= 3.8545 SC_ANGLE= 2.2191 SC_DIHED = 4.0283 - SC_14NB= 0.8917 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 296.30 PRESS = 0.0 - Etot = -15466.8887 EKtot = 3497.1929 EPtot = -18964.0816 - BOND = 30.1292 ANGLE = 22.0884 DIHED = 15.9930 - 1-4 NB = 16.9046 1-4 EEL = -639.4330 VDWAALS = 2735.7005 - EELEC = -21145.4644 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60107.6858 - Density = 0.9876 - DV/DL = 11.3278 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 296.54 PRESS = 0.0 - Etot = -15457.8125 EKtot = 3506.2690 EPtot = -18964.0816 - BOND = 30.1292 ANGLE = 22.0884 DIHED = 15.9930 - 1-4 NB = 16.9046 1-4 EEL = -639.4330 VDWAALS = 2735.7005 - EELEC = -21145.4644 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60107.6858 - Density = 0.9888 - DV/DL = 11.3278 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 473.88 - SC_Etot= 9.8877 SC_EKtot= 9.8877 SC_EPtot = 0.0000 - SC_BOND= 3.4592 SC_ANGLE= 3.3260 SC_DIHED = 4.7913 - SC_14NB= 0.4348 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 303.99 PRESS = 0.0 - Etot = -15470.9271 EKtot = 3587.9456 EPtot = -19058.8726 - BOND = 34.0700 ANGLE = 17.9656 DIHED = 13.4982 - 1-4 NB = 11.6915 1-4 EEL = -632.6096 VDWAALS = 2728.4239 - EELEC = -21231.9122 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59893.5861 - Density = 0.9911 - DV/DL = 2.7429 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 304.08 PRESS = 0.0 - Etot = -15463.5323 EKtot = 3595.3403 EPtot = -19058.8726 - BOND = 34.0700 ANGLE = 17.9656 DIHED = 13.4982 - 1-4 NB = 11.6915 1-4 EEL = -632.6096 VDWAALS = 2728.4239 - EELEC = -21231.9122 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59893.5861 - Density = 0.9923 - DV/DL = 2.7429 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 369.21 - SC_Etot= 7.7038 SC_EKtot= 7.7038 SC_EPtot = 0.0000 - SC_BOND= 0.8238 SC_ANGLE= 1.9619 SC_DIHED = 2.6526 - SC_14NB= 0.5708 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 298.88 PRESS = 0.0 - Etot = -15471.1297 EKtot = 3527.6545 EPtot = -18998.7842 - BOND = 31.9437 ANGLE = 20.1938 DIHED = 17.2665 - 1-4 NB = 15.2402 1-4 EEL = -640.7455 VDWAALS = 2780.3088 - EELEC = -21222.9916 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60172.6551 - Density = 0.9865 - DV/DL = 2.2625 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.91 PRESS = 0.0 - Etot = 79.2632 EKtot = 46.1769 EPtot = 64.3806 - BOND = 3.8605 ANGLE = 3.5319 DIHED = 3.5573 - 1-4 NB = 1.4316 1-4 EEL = 4.2873 VDWAALS = 67.4839 - EELEC = 102.8334 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 326.8258 - Density = 0.0054 - DV/DL = 9.6981 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 298.82 PRESS = 0.0 - Etot = -15465.6452 EKtot = 3533.1390 EPtot = -18998.7842 - BOND = 31.9437 ANGLE = 20.1938 DIHED = 17.2665 - 1-4 NB = 15.2402 1-4 EEL = -640.7455 VDWAALS = 2780.3088 - EELEC = -21222.9916 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60172.6551 - Density = 0.9877 - DV/DL = 2.2625 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 298.33 - SC_Etot= 16.3146 SC_EKtot= 6.2247 SC_EPtot = 10.0899 - SC_BOND= 2.8782 SC_ANGLE= 2.8849 SC_DIHED = 3.9022 - SC_14NB= 0.5275 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.91 PRESS = 0.0 - Etot = 79.2744 EKtot = 46.2290 EPtot = 64.3806 - BOND = 3.8605 ANGLE = 3.5319 DIHED = 3.5573 - 1-4 NB = 1.4316 1-4 EEL = 4.2873 VDWAALS = 67.4839 - EELEC = 102.8334 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 326.8258 - Density = 0.0054 - DV/DL = 9.6981 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 94.06 - SC_Etot= 3.1897 SC_EKtot= 1.9626 SC_EPtot = 2.4866 - SC_BOND= 1.6368 SC_ANGLE= 1.2863 SC_DIHED = 0.8949 - SC_14NB= 0.2874 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.91 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 2.2361 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3352 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 2.2361 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 297.51 PRESS = 0.0 - Etot = -15562.4556 EKtot = 3511.5005 EPtot = -19073.9561 - BOND = 34.9492 ANGLE = 17.7629 DIHED = 15.5489 - 1-4 NB = 16.7354 1-4 EEL = -644.3807 VDWAALS = 2792.4328 - EELEC = -21307.0047 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59771.0188 - Density = 0.9931 - DV/DL = 0.0806 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 297.54 PRESS = 0.0 - Etot = -15555.9414 EKtot = 3518.0146 EPtot = -19073.9561 - BOND = 34.9492 ANGLE = 17.7629 DIHED = 15.5489 - 1-4 NB = 16.7354 1-4 EEL = -644.3807 VDWAALS = 2792.4328 - EELEC = -21307.0047 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59771.0188 - Density = 0.9943 - DV/DL = 0.0806 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 345.50 - SC_Etot= 7.2089 SC_EKtot= 7.2089 SC_EPtot = 0.0000 - SC_BOND= 1.3546 SC_ANGLE= 4.1368 SC_DIHED = 3.3650 - SC_14NB= 0.4428 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 303.57 PRESS = 0.0 - Etot = -15438.6166 EKtot = 3583.0728 EPtot = -19021.6893 - BOND = 32.6081 ANGLE = 23.9571 DIHED = 20.0847 - 1-4 NB = 16.8807 1-4 EEL = -643.0570 VDWAALS = 2911.5679 - EELEC = -21383.7308 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59311.4669 - Density = 1.0008 - DV/DL = -5.2847 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 303.84 PRESS = 0.0 - Etot = -15429.1608 EKtot = 3592.5286 EPtot = -19021.6893 - BOND = 32.6081 ANGLE = 23.9571 DIHED = 20.0847 - 1-4 NB = 16.8807 1-4 EEL = -643.0570 VDWAALS = 2911.5679 - EELEC = -21383.7308 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59311.4669 - Density = 1.0020 - DV/DL = -5.2847 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 477.16 - SC_Etot= 9.9562 SC_EKtot= 9.9562 SC_EPtot = 0.0000 - SC_BOND= 3.0361 SC_ANGLE= 2.0005 SC_DIHED = 4.0508 - SC_14NB= 0.3949 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 304.17 PRESS = 0.0 - Etot = -15452.9224 EKtot = 3590.1162 EPtot = -19043.0387 - BOND = 35.7108 ANGLE = 26.9375 DIHED = 14.9391 - 1-4 NB = 15.8550 1-4 EEL = -641.9612 VDWAALS = 2821.2339 - EELEC = -21315.7537 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59644.9725 - Density = 0.9952 - DV/DL = -3.7433 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 303.85 PRESS = 0.0 - Etot = -15450.3419 EKtot = 3592.6968 EPtot = -19043.0387 - BOND = 35.7108 ANGLE = 26.9375 DIHED = 14.9391 - 1-4 NB = 15.8550 1-4 EEL = -641.9612 VDWAALS = 2821.2339 - EELEC = -21315.7537 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59644.9725 - Density = 0.9964 - DV/DL = -3.7433 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 180.28 - SC_Etot= 3.7616 SC_EKtot= 3.7616 SC_EPtot = 0.0000 - SC_BOND= 1.5589 SC_ANGLE= 2.3803 SC_DIHED = 3.3872 - SC_14NB= 0.7902 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 289.93 PRESS = 0.0 - Etot = -15731.5152 EKtot = 3421.9810 EPtot = -19153.4962 - BOND = 31.9405 ANGLE = 20.9823 DIHED = 14.0657 - 1-4 NB = 14.7975 1-4 EEL = -640.1113 VDWAALS = 2787.1117 - EELEC = -21382.2826 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59339.6605 - Density = 1.0003 - DV/DL = 16.5374 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 290.04 PRESS = 0.0 - Etot = -15724.0865 EKtot = 3429.4097 EPtot = -19153.4962 - BOND = 31.9405 ANGLE = 20.9823 DIHED = 14.0657 - 1-4 NB = 14.7975 1-4 EEL = -640.1113 VDWAALS = 2787.1117 - EELEC = -21382.2826 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59339.6605 - Density = 1.0016 - DV/DL = 16.5374 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 455.45 - SC_Etot= 9.5031 SC_EKtot= 9.5031 SC_EPtot = 0.0000 - SC_BOND= 3.2139 SC_ANGLE= 2.5648 SC_DIHED = 3.9501 - SC_14NB= 0.2746 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 297.41 PRESS = 0.0 - Etot = -15391.3643 EKtot = 3510.2856 EPtot = -18901.6499 - BOND = 31.4245 ANGLE = 19.9911 DIHED = 17.5800 - 1-4 NB = 15.3672 1-4 EEL = -642.2109 VDWAALS = 2771.0876 - EELEC = -21114.8894 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59896.6608 - Density = 0.9910 - DV/DL = -1.4353 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 297.34 PRESS = 0.0 - Etot = -15386.0130 EKtot = 3515.6370 EPtot = -18901.6499 - BOND = 31.4245 ANGLE = 19.9911 DIHED = 17.5800 - 1-4 NB = 15.3672 1-4 EEL = -642.2109 VDWAALS = 2771.0876 - EELEC = -21114.8894 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59896.6608 - Density = 0.9923 - DV/DL = -1.4353 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 370.67 - SC_Etot= 7.7342 SC_EKtot= 7.7342 SC_EPtot = 0.0000 - SC_BOND= 0.7972 SC_ANGLE= 6.8463 SC_DIHED = 3.5185 - SC_14NB= 1.2290 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 296.40 PRESS = 0.0 - Etot = -15458.2216 EKtot = 3498.3613 EPtot = -18956.5829 - BOND = 33.9119 ANGLE = 17.3941 DIHED = 18.2969 - 1-4 NB = 16.6170 1-4 EEL = -643.2380 VDWAALS = 2709.5721 - EELEC = -21109.1369 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60045.5943 - Density = 0.9886 - DV/DL = 5.2312 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 296.46 PRESS = 0.0 - Etot = -15451.3295 EKtot = 3505.2534 EPtot = -18956.5829 - BOND = 33.9119 ANGLE = 17.3941 DIHED = 18.2969 - 1-4 NB = 16.6170 1-4 EEL = -643.2380 VDWAALS = 2709.5721 - EELEC = -21109.1369 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60045.5943 - Density = 0.9898 - DV/DL = 5.2312 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 348.07 - SC_Etot= 7.2626 SC_EKtot= 7.2626 SC_EPtot = 0.0000 - SC_BOND= 3.3216 SC_ANGLE= 3.5185 SC_DIHED = 3.2362 - SC_14NB= 0.5084 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 302.60 PRESS = 0.0 - Etot = -15419.3755 EKtot = 3571.6040 EPtot = -18990.9795 - BOND = 36.2868 ANGLE = 19.8068 DIHED = 16.2043 - 1-4 NB = 12.2476 1-4 EEL = -636.4915 VDWAALS = 2890.1574 - EELEC = -21329.1909 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59912.2075 - Density = 0.9908 - DV/DL = 25.0008 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 302.41 PRESS = 0.0 - Etot = -15415.2988 EKtot = 3575.6807 EPtot = -18990.9795 - BOND = 36.2868 ANGLE = 19.8068 DIHED = 16.2043 - 1-4 NB = 12.2476 1-4 EEL = -636.4915 VDWAALS = 2890.1574 - EELEC = -21329.1909 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59912.2075 - Density = 0.9920 - DV/DL = 25.0008 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 238.98 - SC_Etot= 4.9864 SC_EKtot= 4.9864 SC_EPtot = 0.0000 - SC_BOND= 2.4870 SC_ANGLE= 1.9245 SC_DIHED = 3.3375 - SC_14NB= 0.2634 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 295.12 PRESS = 0.0 - Etot = -15620.4056 EKtot = 3483.2407 EPtot = -19103.6463 - BOND = 35.7729 ANGLE = 26.9678 DIHED = 13.5576 - 1-4 NB = 18.1201 1-4 EEL = -642.9525 VDWAALS = 2886.5175 - EELEC = -21441.6299 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59576.6155 - Density = 0.9964 - DV/DL = -1.3090 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 295.11 PRESS = 0.0 - Etot = -15614.3033 EKtot = 3489.3430 EPtot = -19103.6463 - BOND = 35.7729 ANGLE = 26.9678 DIHED = 13.5576 - 1-4 NB = 18.1201 1-4 EEL = -642.9525 VDWAALS = 2886.5175 - EELEC = -21441.6299 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59576.6155 - Density = 0.9976 - DV/DL = -1.3090 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 360.07 - SC_Etot= 7.5130 SC_EKtot= 7.5130 SC_EPtot = 0.0000 - SC_BOND= 2.5540 SC_ANGLE= 3.6530 SC_DIHED = 3.1007 - SC_14NB= 0.7316 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 302.13 PRESS = 0.0 - Etot = -15625.3165 EKtot = 3566.0190 EPtot = -19191.3355 - BOND = 30.6084 ANGLE = 14.6580 DIHED = 14.6790 - 1-4 NB = 15.6986 1-4 EEL = -639.8006 VDWAALS = 2796.9155 - EELEC = -21424.0943 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59459.0431 - Density = 0.9983 - DV/DL = 19.7868 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 302.35 PRESS = 0.0 - Etot = -15616.3663 EKtot = 3574.9692 EPtot = -19191.3355 - BOND = 30.6084 ANGLE = 14.6580 DIHED = 14.6790 - 1-4 NB = 15.6986 1-4 EEL = -639.8006 VDWAALS = 2796.9155 - EELEC = -21424.0943 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59459.0431 - Density = 0.9996 - DV/DL = 19.7868 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 450.40 - SC_Etot= 9.3979 SC_EKtot= 9.3979 SC_EPtot = 0.0000 - SC_BOND= 2.7123 SC_ANGLE= 2.2000 SC_DIHED = 4.7759 - SC_14NB= 1.1921 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 292.97 PRESS = 0.0 - Etot = -15648.2194 EKtot = 3457.8684 EPtot = -19106.0878 - BOND = 32.6423 ANGLE = 17.6747 DIHED = 16.0309 - 1-4 NB = 16.7173 1-4 EEL = -638.9862 VDWAALS = 2742.2511 - EELEC = -21292.4180 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59815.9475 - Density = 0.9924 - DV/DL = 1.7454 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 292.74 PRESS = 0.0 - Etot = -15644.8392 EKtot = 3461.2485 EPtot = -19106.0878 - BOND = 32.6423 ANGLE = 17.6747 DIHED = 16.0309 - 1-4 NB = 16.7173 1-4 EEL = -638.9862 VDWAALS = 2742.2511 - EELEC = -21292.4180 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59815.9475 - Density = 0.9936 - DV/DL = 1.7454 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 183.49 - SC_Etot= 3.8287 SC_EKtot= 3.8287 SC_EPtot = 0.0000 - SC_BOND= 2.3308 SC_ANGLE= 2.6729 SC_DIHED = 3.3958 - SC_14NB= 0.1382 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 303.01 PRESS = 0.0 - Etot = -15497.0534 EKtot = 3576.3708 EPtot = -19073.4242 - BOND = 35.1812 ANGLE = 18.8887 DIHED = 17.2490 - 1-4 NB = 15.1944 1-4 EEL = -643.5431 VDWAALS = 2827.1689 - EELEC = -21343.5635 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59755.6318 - Density = 0.9934 - DV/DL = 9.1468 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 302.97 PRESS = 0.0 - Etot = -15491.1130 EKtot = 3582.3113 EPtot = -19073.4242 - BOND = 35.1812 ANGLE = 18.8887 DIHED = 17.2490 - 1-4 NB = 15.1944 1-4 EEL = -643.5431 VDWAALS = 2827.1689 - EELEC = -21343.5635 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59755.6318 - Density = 0.9946 - DV/DL = 9.1468 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 317.20 - SC_Etot= 6.6185 SC_EKtot= 6.6185 SC_EPtot = 0.0000 - SC_BOND= 1.4666 SC_ANGLE= 4.5171 SC_DIHED = 4.2217 - SC_14NB= 0.2182 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 300.82 PRESS = 0.0 - Etot = -15412.3306 EKtot = 3550.6042 EPtot = -18962.9348 - BOND = 29.6970 ANGLE = 27.8451 DIHED = 17.0606 - 1-4 NB = 14.1906 1-4 EEL = -637.9573 VDWAALS = 2796.8089 - EELEC = -21210.5796 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59898.5881 - Density = 0.9910 - DV/DL = 11.9473 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 300.69 PRESS = 0.0 - Etot = -15407.6338 EKtot = 3555.3010 EPtot = -18962.9348 - BOND = 29.6970 ANGLE = 27.8451 DIHED = 17.0606 - 1-4 NB = 14.1906 1-4 EEL = -637.9573 VDWAALS = 2796.8089 - EELEC = -21210.5796 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59898.5881 - Density = 0.9922 - DV/DL = 11.9473 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 286.88 - SC_Etot= 5.9859 SC_EKtot= 5.9859 SC_EPtot = 0.0000 - SC_BOND= 4.1877 SC_ANGLE= 1.7013 SC_DIHED = 3.3988 - SC_14NB= 0.3861 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 298.08 PRESS = 0.0 - Etot = -15472.3934 EKtot = 3518.1853 EPtot = -18990.5787 - BOND = 33.5366 ANGLE = 26.4549 DIHED = 13.6901 - 1-4 NB = 13.9418 1-4 EEL = -630.9251 VDWAALS = 2794.3825 - EELEC = -21241.6596 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60819.6864 - Density = 0.9760 - DV/DL = -3.6531 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 297.80 PRESS = 0.0 - Etot = -15469.4090 EKtot = 3521.1697 EPtot = -18990.5787 - BOND = 33.5366 ANGLE = 26.4549 DIHED = 13.6901 - 1-4 NB = 13.9418 1-4 EEL = -630.9251 VDWAALS = 2794.3825 - EELEC = -21241.6596 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60819.6864 - Density = 0.9772 - DV/DL = -3.6531 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 217.57 - SC_Etot= 4.5397 SC_EKtot= 4.5397 SC_EPtot = 0.0000 - SC_BOND= 4.0198 SC_ANGLE= 5.8159 SC_DIHED = 2.8726 - SC_14NB= 0.1327 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 297.17 PRESS = 0.0 - Etot = -15488.7035 EKtot = 3507.5051 EPtot = -18996.2087 - BOND = 33.0496 ANGLE = 21.5047 DIHED = 15.5075 - 1-4 NB = 15.4264 1-4 EEL = -639.5677 VDWAALS = 2730.7308 - EELEC = -21172.8599 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60672.9869 - Density = 0.9784 - DV/DL = -5.2722 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 296.96 PRESS = 0.0 - Etot = -15484.9667 EKtot = 3511.2419 EPtot = -18996.2087 - BOND = 33.0496 ANGLE = 21.5047 DIHED = 15.5075 - 1-4 NB = 15.4264 1-4 EEL = -639.5677 VDWAALS = 2730.7308 - EELEC = -21172.8599 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60672.9869 - Density = 0.9796 - DV/DL = -5.2722 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 261.10 - SC_Etot= 5.4479 SC_EKtot= 5.4479 SC_EPtot = 0.0000 - SC_BOND= 7.7428 SC_ANGLE= 0.6661 SC_DIHED = 3.7263 - SC_14NB= 0.4448 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 300.15 PRESS = 0.0 - Etot = -15318.3738 EKtot = 3542.6404 EPtot = -18861.0142 - BOND = 47.2892 ANGLE = 17.1155 DIHED = 17.0355 - 1-4 NB = 14.7512 1-4 EEL = -641.0186 VDWAALS = 2689.5050 - EELEC = -21005.6920 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60961.9785 - Density = 0.9737 - DV/DL = 9.4852 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 300.11 PRESS = 0.0 - Etot = -15312.5432 EKtot = 3548.4709 EPtot = -18861.0142 - BOND = 47.2892 ANGLE = 17.1155 DIHED = 17.0355 - 1-4 NB = 14.7512 1-4 EEL = -641.0186 VDWAALS = 2689.5050 - EELEC = -21005.6920 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60961.9785 - Density = 0.9749 - DV/DL = 9.4852 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 352.18 - SC_Etot= 7.3483 SC_EKtot= 7.3483 SC_EPtot = 0.0000 - SC_BOND= 0.8129 SC_ANGLE= 1.9910 SC_DIHED = 4.6316 - SC_14NB= 0.3914 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 304.36 PRESS = 0.0 - Etot = -15298.1741 EKtot = 3592.3169 EPtot = -18890.4910 - BOND = 37.7507 ANGLE = 15.6831 DIHED = 21.2105 - 1-4 NB = 14.4878 1-4 EEL = -634.5605 VDWAALS = 2793.5228 - EELEC = -21138.5854 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60552.7738 - Density = 0.9803 - DV/DL = -0.5981 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 304.48 PRESS = 0.0 - Etot = -15290.4241 EKtot = 3600.0669 EPtot = -18890.4910 - BOND = 37.7507 ANGLE = 15.6831 DIHED = 21.2105 - 1-4 NB = 14.4878 1-4 EEL = -634.5605 VDWAALS = 2793.5228 - EELEC = -21138.5854 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60552.7738 - Density = 0.9815 - DV/DL = -0.5981 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 394.76 - SC_Etot= 8.2368 SC_EKtot= 8.2368 SC_EPtot = 0.0000 - SC_BOND= 9.3444 SC_ANGLE= 2.5726 SC_DIHED = 2.7942 - SC_14NB= 0.2659 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 297.89 PRESS = 0.0 - Etot = -15544.3077 EKtot = 3515.9973 EPtot = -19060.3050 - BOND = 31.9343 ANGLE = 20.3640 DIHED = 14.0878 - 1-4 NB = 13.2562 1-4 EEL = -646.8043 VDWAALS = 2723.3132 - EELEC = -21216.4562 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60067.8348 - Density = 0.9882 - DV/DL = -1.2422 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 297.84 PRESS = 0.0 - Etot = -15538.7032 EKtot = 3521.6018 EPtot = -19060.3050 - BOND = 31.9343 ANGLE = 20.3640 DIHED = 14.0878 - 1-4 NB = 13.2562 1-4 EEL = -646.8043 VDWAALS = 2723.3132 - EELEC = -21216.4562 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60067.8348 - Density = 0.9894 - DV/DL = -1.2422 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 287.52 - SC_Etot= 5.9993 SC_EKtot= 5.9993 SC_EPtot = 0.0000 - SC_BOND= 1.8278 SC_ANGLE= 3.4881 SC_DIHED = 3.1604 - SC_14NB= 0.3936 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 295.44 PRESS = 0.0 - Etot = -15544.2614 EKtot = 3487.0457 EPtot = -19031.3071 - BOND = 27.1470 ANGLE = 19.2791 DIHED = 17.5775 - 1-4 NB = 12.6218 1-4 EEL = -632.3309 VDWAALS = 2783.4299 - EELEC = -21259.0314 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59806.8622 - Density = 0.9925 - DV/DL = -1.6336 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 295.23 PRESS = 0.0 - Etot = -15540.5732 EKtot = 3490.7339 EPtot = -19031.3071 - BOND = 27.1470 ANGLE = 19.2791 DIHED = 17.5775 - 1-4 NB = 12.6218 1-4 EEL = -632.3309 VDWAALS = 2783.4299 - EELEC = -21259.0314 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59806.8622 - Density = 0.9937 - DV/DL = -1.6336 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 188.46 - SC_Etot= 3.9322 SC_EKtot= 3.9322 SC_EPtot = 0.0000 - SC_BOND= 2.2068 SC_ANGLE= 2.3645 SC_DIHED = 3.4983 - SC_14NB= 0.8466 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 290.77 PRESS = 0.0 - Etot = -15642.1927 EKtot = 3431.8796 EPtot = -19074.0724 - BOND = 36.5145 ANGLE = 27.6445 DIHED = 11.0387 - 1-4 NB = 14.1244 1-4 EEL = -645.4060 VDWAALS = 2743.1485 - EELEC = -21261.1370 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59287.1091 - Density = 1.0012 - DV/DL = 24.9601 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 290.55 PRESS = 0.0 - Etot = -15638.7276 EKtot = 3435.3447 EPtot = -19074.0724 - BOND = 36.5145 ANGLE = 27.6445 DIHED = 11.0387 - 1-4 NB = 14.1244 1-4 EEL = -645.4060 VDWAALS = 2743.1485 - EELEC = -21261.1370 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59287.1091 - Density = 1.0025 - DV/DL = 24.9601 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 239.37 - SC_Etot= 4.9945 SC_EKtot= 4.9945 SC_EPtot = 0.0000 - SC_BOND= 6.4418 SC_ANGLE= 3.2222 SC_DIHED = 3.6445 - SC_14NB= 0.0364 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 303.70 PRESS = 0.0 - Etot = -15451.7390 EKtot = 3584.5085 EPtot = -19036.2475 - BOND = 32.8859 ANGLE = 23.3805 DIHED = 11.5825 - 1-4 NB = 15.2180 1-4 EEL = -640.7206 VDWAALS = 2833.3426 - EELEC = -21311.9365 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59821.0937 - Density = 0.9923 - DV/DL = 2.7335 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 303.72 PRESS = 0.0 - Etot = -15445.1743 EKtot = 3591.0732 EPtot = -19036.2475 - BOND = 32.8859 ANGLE = 23.3805 DIHED = 11.5825 - 1-4 NB = 15.2180 1-4 EEL = -640.7206 VDWAALS = 2833.3426 - EELEC = -21311.9365 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59821.0937 - Density = 0.9935 - DV/DL = 2.7335 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 329.83 - SC_Etot= 6.8821 SC_EKtot= 6.8821 SC_EPtot = 0.0000 - SC_BOND= 5.2471 SC_ANGLE= 8.4961 SC_DIHED = 3.9629 - SC_14NB= 0.9988 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 293.05 PRESS = 0.0 - Etot = -15561.6888 EKtot = 3458.7942 EPtot = -19020.4829 - BOND = 33.4871 ANGLE = 15.3595 DIHED = 26.4855 - 1-4 NB = 14.7128 1-4 EEL = -640.2669 VDWAALS = 2840.1525 - EELEC = -21310.4134 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60048.8276 - Density = 0.9885 - DV/DL = 2.9037 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 293.24 PRESS = 0.0 - Etot = -15553.3167 EKtot = 3467.1663 EPtot = -19020.4829 - BOND = 33.4871 ANGLE = 15.3595 DIHED = 26.4855 - 1-4 NB = 14.7128 1-4 EEL = -640.2669 VDWAALS = 2840.1525 - EELEC = -21310.4134 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60048.8276 - Density = 0.9897 - DV/DL = 2.9037 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 420.86 - SC_Etot= 8.7815 SC_EKtot= 8.7815 SC_EPtot = 0.0000 - SC_BOND= 1.1805 SC_ANGLE= 3.5924 SC_DIHED = 5.6859 - SC_14NB= 0.3764 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 300.55 PRESS = 0.0 - Etot = -15522.0076 EKtot = 3547.3286 EPtot = -19069.3362 - BOND = 32.1841 ANGLE = 25.3326 DIHED = 16.0966 - 1-4 NB = 15.2141 1-4 EEL = -644.7285 VDWAALS = 2825.8449 - EELEC = -21339.2801 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59611.9702 - Density = 0.9958 - DV/DL = 30.9400 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 300.42 PRESS = 0.0 - Etot = -15517.2346 EKtot = 3552.1016 EPtot = -19069.3362 - BOND = 32.1841 ANGLE = 25.3326 DIHED = 16.0966 - 1-4 NB = 15.2141 1-4 EEL = -644.7285 VDWAALS = 2825.8449 - EELEC = -21339.2801 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59611.9702 - Density = 0.9970 - DV/DL = 30.9400 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 294.89 - SC_Etot= 6.1531 SC_EKtot= 6.1531 SC_EPtot = 0.0000 - SC_BOND= 1.5912 SC_ANGLE= 3.3007 SC_DIHED = 4.6233 - SC_14NB= 0.1682 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 300.24 PRESS = 0.0 - Etot = -15445.6561 EKtot = 3543.6924 EPtot = -18989.3485 - BOND = 36.8617 ANGLE = 19.6145 DIHED = 25.2697 - 1-4 NB = 14.1781 1-4 EEL = -646.4774 VDWAALS = 2677.9501 - EELEC = -21116.7452 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60047.3227 - Density = 0.9885 - DV/DL = 0.1836 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 300.37 PRESS = 0.0 - Etot = -15437.7948 EKtot = 3551.5537 EPtot = -18989.3485 - BOND = 36.8617 ANGLE = 19.6145 DIHED = 25.2697 - 1-4 NB = 14.1781 1-4 EEL = -646.4774 VDWAALS = 2677.9501 - EELEC = -21116.7452 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60047.3227 - Density = 0.9898 - DV/DL = 0.1836 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 406.67 - SC_Etot= 8.4853 SC_EKtot= 8.4853 SC_EPtot = 0.0000 - SC_BOND= 3.2432 SC_ANGLE= 2.7045 SC_DIHED = 2.9988 - SC_14NB= 0.2953 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 298.85 PRESS = 0.0 - Etot = -15494.8968 EKtot = 3527.3162 EPtot = -19022.2130 - BOND = 34.5834 ANGLE = 17.0209 DIHED = 17.1388 - 1-4 NB = 17.7673 1-4 EEL = -648.5339 VDWAALS = 2685.1452 - EELEC = -21145.3347 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60435.5135 - Density = 0.9822 - DV/DL = 15.9714 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 298.53 PRESS = 0.0 - Etot = -15492.4505 EKtot = 3529.7625 EPtot = -19022.2130 - BOND = 34.5834 ANGLE = 17.0209 DIHED = 17.1388 - 1-4 NB = 17.7673 1-4 EEL = -648.5339 VDWAALS = 2685.1452 - EELEC = -21145.3347 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60435.5135 - Density = 0.9834 - DV/DL = 15.9714 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 144.72 - SC_Etot= 3.0197 SC_EKtot= 3.0197 SC_EPtot = 0.0000 - SC_BOND= 4.8318 SC_ANGLE= 2.5556 SC_DIHED = 2.9077 - SC_14NB= 0.5241 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 292.00 PRESS = 0.0 - Etot = -15540.8972 EKtot = 3446.4280 EPtot = -18987.3252 - BOND = 29.9885 ANGLE = 19.9720 DIHED = 17.9762 - 1-4 NB = 16.8596 1-4 EEL = -647.0887 VDWAALS = 2688.6607 - EELEC = -21113.6935 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60385.8403 - Density = 0.9830 - DV/DL = 7.7611 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 292.27 PRESS = 0.0 - Etot = -15531.5459 EKtot = 3455.7793 EPtot = -18987.3252 - BOND = 29.9885 ANGLE = 19.9720 DIHED = 17.9762 - 1-4 NB = 16.8596 1-4 EEL = -647.0887 VDWAALS = 2688.6607 - EELEC = -21113.6935 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60385.8403 - Density = 0.9842 - DV/DL = 7.7611 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 504.91 - SC_Etot= 10.5351 SC_EKtot= 10.5351 SC_EPtot = 0.0000 - SC_BOND= 2.3692 SC_ANGLE= 0.9138 SC_DIHED = 3.3188 - SC_14NB= 0.5028 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 297.59 PRESS = 0.0 - Etot = -15457.7978 EKtot = 3512.4080 EPtot = -18970.2058 - BOND = 30.9068 ANGLE = 15.5264 DIHED = 14.3281 - 1-4 NB = 17.4360 1-4 EEL = -645.5980 VDWAALS = 2814.5997 - EELEC = -21217.4047 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60317.2597 - Density = 0.9841 - DV/DL = -10.1917 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 297.57 PRESS = 0.0 - Etot = -15451.7744 EKtot = 3518.4314 EPtot = -18970.2058 - BOND = 30.9068 ANGLE = 15.5264 DIHED = 14.3281 - 1-4 NB = 17.4360 1-4 EEL = -645.5980 VDWAALS = 2814.5997 - EELEC = -21217.4047 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60317.2597 - Density = 0.9853 - DV/DL = -10.1917 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 312.14 - SC_Etot= 6.5129 SC_EKtot= 6.5129 SC_EPtot = 0.0000 - SC_BOND= 1.2564 SC_ANGLE= 4.1906 SC_DIHED = 4.1120 - SC_14NB= 0.2795 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 299.36 PRESS = 0.0 - Etot = -15509.4236 EKtot = 3533.3135 EPtot = -19042.7371 - BOND = 31.2079 ANGLE = 23.1522 DIHED = 23.5098 - 1-4 NB = 14.8620 1-4 EEL = -643.0924 VDWAALS = 2749.3128 - EELEC = -21241.6893 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60195.9105 - Density = 0.9861 - DV/DL = -2.6200 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 299.59 PRESS = 0.0 - Etot = -15500.4502 EKtot = 3542.2869 EPtot = -19042.7371 - BOND = 31.2079 ANGLE = 23.1522 DIHED = 23.5098 - 1-4 NB = 14.8620 1-4 EEL = -643.0924 VDWAALS = 2749.3128 - EELEC = -21241.6893 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60195.9105 - Density = 0.9873 - DV/DL = -2.6200 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 497.12 - SC_Etot= 10.3727 SC_EKtot= 10.3727 SC_EPtot = 0.0000 - SC_BOND= 6.8316 SC_ANGLE= 2.7571 SC_DIHED = 2.4746 - SC_14NB= 0.4519 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 296.84 PRESS = 0.0 - Etot = -15542.3250 EKtot = 3503.5498 EPtot = -19045.8748 - BOND = 31.5103 ANGLE = 23.9697 DIHED = 20.0915 - 1-4 NB = 15.7297 1-4 EEL = -640.3099 VDWAALS = 2751.7795 - EELEC = -21248.6456 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59530.3193 - Density = 0.9971 - DV/DL = 9.1699 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 296.70 PRESS = 0.0 - Etot = -15537.7981 EKtot = 3508.0767 EPtot = -19045.8748 - BOND = 31.5103 ANGLE = 23.9697 DIHED = 20.0915 - 1-4 NB = 15.7297 1-4 EEL = -640.3099 VDWAALS = 2751.7795 - EELEC = -21248.6456 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59530.3193 - Density = 0.9984 - DV/DL = 9.1699 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 244.90 - SC_Etot= 5.1100 SC_EKtot= 5.1100 SC_EPtot = 0.0000 - SC_BOND= 1.6249 SC_ANGLE= 2.0685 SC_DIHED = 5.1435 - SC_14NB= 0.5945 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 297.61 PRESS = 0.0 - Etot = -15476.7927 EKtot = 3512.7053 EPtot = -18989.4980 - BOND = 34.0226 ANGLE = 26.4984 DIHED = 17.5420 - 1-4 NB = 15.3290 1-4 EEL = -643.9994 VDWAALS = 2811.4011 - EELEC = -21250.2918 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59310.4763 - Density = 1.0008 - DV/DL = -7.0646 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 297.46 PRESS = 0.0 - Etot = -15472.3454 EKtot = 3517.1526 EPtot = -18989.4980 - BOND = 34.0226 ANGLE = 26.4984 DIHED = 17.5420 - 1-4 NB = 15.3290 1-4 EEL = -643.9994 VDWAALS = 2811.4011 - EELEC = -21250.2918 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59310.4763 - Density = 1.0021 - DV/DL = -7.0646 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 272.74 - SC_Etot= 5.6909 SC_EKtot= 5.6909 SC_EPtot = 0.0000 - SC_BOND= 2.6561 SC_ANGLE= 3.5792 SC_DIHED = 2.9832 - SC_14NB= 0.3174 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 297.63 PRESS = 0.0 - Etot = -15543.9199 EKtot = 3512.9504 EPtot = -19056.8703 - BOND = 31.0601 ANGLE = 20.9277 DIHED = 21.1394 - 1-4 NB = 13.2652 1-4 EEL = -634.1421 VDWAALS = 2856.2932 - EELEC = -21365.4139 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59666.7715 - Density = 0.9949 - DV/DL = -1.5940 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 297.52 PRESS = 0.0 - Etot = -15539.0258 EKtot = 3517.8445 EPtot = -19056.8703 - BOND = 31.0601 ANGLE = 20.9277 DIHED = 21.1394 - 1-4 NB = 13.2652 1-4 EEL = -634.1421 VDWAALS = 2856.2932 - EELEC = -21365.4139 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59666.7715 - Density = 0.9961 - DV/DL = -1.5940 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 367.77 - SC_Etot= 7.6738 SC_EKtot= 7.6738 SC_EPtot = 0.0000 - SC_BOND= 2.7428 SC_ANGLE= 1.9300 SC_DIHED = 9.6780 - SC_14NB= 0.4794 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 298.70 PRESS = 0.0 - Etot = -15561.4959 EKtot = 3525.5229 EPtot = -19087.0189 - BOND = 28.3812 ANGLE = 15.8913 DIHED = 19.0537 - 1-4 NB = 15.7483 1-4 EEL = -635.8523 VDWAALS = 2873.3329 - EELEC = -21403.5740 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59609.2506 - Density = 0.9958 - DV/DL = 9.6451 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 298.64 PRESS = 0.0 - Etot = -15555.9691 EKtot = 3531.0498 EPtot = -19087.0189 - BOND = 28.3812 ANGLE = 15.8913 DIHED = 19.0537 - 1-4 NB = 15.7483 1-4 EEL = -635.8523 VDWAALS = 2873.3329 - EELEC = -21403.5740 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59609.2506 - Density = 0.9970 - DV/DL = 9.6451 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 285.01 - SC_Etot= 5.9468 SC_EKtot= 5.9468 SC_EPtot = 0.0000 - SC_BOND= 2.3822 SC_ANGLE= 2.5395 SC_DIHED = 2.8690 - SC_14NB= 0.6711 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 301.25 PRESS = 0.0 - Etot = -15463.4916 EKtot = 3555.5916 EPtot = -19019.0831 - BOND = 34.6530 ANGLE = 28.5562 DIHED = 16.2052 - 1-4 NB = 14.8257 1-4 EEL = -645.8398 VDWAALS = 2843.1801 - EELEC = -21310.6636 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59934.6190 - Density = 0.9904 - DV/DL = -5.8908 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 301.12 PRESS = 0.0 - Etot = -15458.6986 EKtot = 3560.3845 EPtot = -19019.0831 - BOND = 34.6530 ANGLE = 28.5562 DIHED = 16.2052 - 1-4 NB = 14.8257 1-4 EEL = -645.8398 VDWAALS = 2843.1801 - EELEC = -21310.6636 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59934.6190 - Density = 0.9916 - DV/DL = -5.8908 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 271.29 - SC_Etot= 5.6607 SC_EKtot= 5.6607 SC_EPtot = 0.0000 - SC_BOND= 3.3472 SC_ANGLE= 2.8398 SC_DIHED = 4.5866 - SC_14NB= 0.4097 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 304.87 PRESS = 0.0 - Etot = -15464.5693 EKtot = 3598.3113 EPtot = -19062.8806 - BOND = 36.1132 ANGLE = 20.7860 DIHED = 15.8805 - 1-4 NB = 15.8624 1-4 EEL = -641.9538 VDWAALS = 2784.5274 - EELEC = -21294.0964 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59518.6429 - Density = 0.9973 - DV/DL = -0.0088 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 304.62 PRESS = 0.0 - Etot = -15461.1294 EKtot = 3601.7512 EPtot = -19062.8806 - BOND = 36.1132 ANGLE = 20.7860 DIHED = 15.8805 - 1-4 NB = 15.8624 1-4 EEL = -641.9538 VDWAALS = 2784.5274 - EELEC = -21294.0964 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59518.6429 - Density = 0.9986 - DV/DL = -0.0088 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 169.83 - SC_Etot= 3.5437 SC_EKtot= 3.5437 SC_EPtot = 0.0000 - SC_BOND= 1.9664 SC_ANGLE= 2.0554 SC_DIHED = 3.0167 - SC_14NB= 0.3982 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 292.53 PRESS = 0.0 - Etot = -15646.5345 EKtot = 3452.7407 EPtot = -19099.2753 - BOND = 32.8218 ANGLE = 21.6557 DIHED = 15.8246 - 1-4 NB = 14.7254 1-4 EEL = -643.7206 VDWAALS = 2821.1522 - EELEC = -21361.7344 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59329.6242 - Density = 1.0005 - DV/DL = -1.8531 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 292.24 PRESS = 0.0 - Etot = -15643.8365 EKtot = 3455.4387 EPtot = -19099.2753 - BOND = 32.8218 ANGLE = 21.6557 DIHED = 15.8246 - 1-4 NB = 14.7254 1-4 EEL = -643.7206 VDWAALS = 2821.1522 - EELEC = -21361.7344 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59329.6242 - Density = 1.0017 - DV/DL = -1.8531 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 140.17 - SC_Etot= 2.9246 SC_EKtot= 2.9246 SC_EPtot = 0.0000 - SC_BOND= 2.5354 SC_ANGLE= 2.5998 SC_DIHED = 3.5264 - SC_14NB= 0.7904 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 297.00 PRESS = 0.0 - Etot = -15530.0945 EKtot = 3505.5227 EPtot = -19035.6172 - BOND = 32.3590 ANGLE = 15.3545 DIHED = 12.5287 - 1-4 NB = 16.0953 1-4 EEL = -636.2274 VDWAALS = 2715.8005 - EELEC = -21191.5279 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59797.3949 - Density = 0.9927 - DV/DL = 0.1735 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 296.94 PRESS = 0.0 - Etot = -15524.6265 EKtot = 3510.9907 EPtot = -19035.6172 - BOND = 32.3590 ANGLE = 15.3545 DIHED = 12.5287 - 1-4 NB = 16.0953 1-4 EEL = -636.2274 VDWAALS = 2715.8005 - EELEC = -21191.5279 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59797.3949 - Density = 0.9939 - DV/DL = 0.1735 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 318.99 - SC_Etot= 6.6559 SC_EKtot= 6.6559 SC_EPtot = 0.0000 - SC_BOND= 1.6636 SC_ANGLE= 3.3479 SC_DIHED = 4.7297 - SC_14NB= 0.7754 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 293.23 PRESS = 0.0 - Etot = -15500.9046 EKtot = 3460.9636 EPtot = -18961.8682 - BOND = 35.9684 ANGLE = 30.7268 DIHED = 16.5660 - 1-4 NB = 12.8743 1-4 EEL = -640.5786 VDWAALS = 2685.2063 - EELEC = -21102.6313 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60166.4427 - Density = 0.9866 - DV/DL = -2.0449 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 293.05 PRESS = 0.0 - Etot = -15496.8782 EKtot = 3464.9900 EPtot = -18961.8682 - BOND = 35.9684 ANGLE = 30.7268 DIHED = 16.5660 - 1-4 NB = 12.8743 1-4 EEL = -640.5786 VDWAALS = 2685.2063 - EELEC = -21102.6313 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60166.4427 - Density = 0.9878 - DV/DL = -2.0449 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 279.25 - SC_Etot= 5.8268 SC_EKtot= 5.8268 SC_EPtot = 0.0000 - SC_BOND= 1.5327 SC_ANGLE= 2.9125 SC_DIHED = 3.3163 - SC_14NB= 0.5627 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 298.69 PRESS = 0.0 - Etot = -15495.0731 EKtot = 3525.4258 EPtot = -19020.4989 - BOND = 28.0020 ANGLE = 34.4922 DIHED = 17.9495 - 1-4 NB = 14.2338 1-4 EEL = -644.4542 VDWAALS = 2825.6293 - EELEC = -21296.3516 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60434.9463 - Density = 0.9822 - DV/DL = 0.1307 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 298.73 PRESS = 0.0 - Etot = -15488.3344 EKtot = 3532.1646 EPtot = -19020.4989 - BOND = 28.0020 ANGLE = 34.4922 DIHED = 17.9495 - 1-4 NB = 14.2338 1-4 EEL = -644.4542 VDWAALS = 2825.6293 - EELEC = -21296.3516 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60434.9463 - Density = 0.9834 - DV/DL = 0.1307 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 388.52 - SC_Etot= 8.1066 SC_EKtot= 8.1066 SC_EPtot = 0.0000 - SC_BOND= 3.6081 SC_ANGLE= 2.8639 SC_DIHED = 3.5261 - SC_14NB= 0.8585 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 297.51 PRESS = 0.0 - Etot = -15479.5271 EKtot = 3511.4343 EPtot = -18990.9615 - BOND = 31.1810 ANGLE = 19.3345 DIHED = 21.8976 - 1-4 NB = 15.6831 1-4 EEL = -644.2252 VDWAALS = 2795.5393 - EELEC = -21230.3718 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60436.2147 - Density = 0.9822 - DV/DL = -12.2983 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 297.26 PRESS = 0.0 - Etot = -15476.2376 EKtot = 3514.7239 EPtot = -18990.9615 - BOND = 31.1810 ANGLE = 19.3345 DIHED = 21.8976 - 1-4 NB = 15.6831 1-4 EEL = -644.2252 VDWAALS = 2795.5393 - EELEC = -21230.3718 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60436.2147 - Density = 0.9834 - DV/DL = -12.2983 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 165.71 - SC_Etot= 3.4577 SC_EKtot= 3.4577 SC_EPtot = 0.0000 - SC_BOND= 2.6379 SC_ANGLE= 1.5723 SC_DIHED = 3.6897 - SC_14NB= 0.4193 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 295.68 PRESS = 0.0 - Etot = -15395.3089 EKtot = 3489.9387 EPtot = -18885.2477 - BOND = 30.2578 ANGLE = 23.3124 DIHED = 19.1057 - 1-4 NB = 18.5184 1-4 EEL = -638.4052 VDWAALS = 2702.3499 - EELEC = -21040.3867 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60596.0434 - Density = 0.9796 - DV/DL = -22.8062 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 295.56 PRESS = 0.0 - Etot = -15390.6043 EKtot = 3494.6433 EPtot = -18885.2477 - BOND = 30.2578 ANGLE = 23.3124 DIHED = 19.1057 - 1-4 NB = 18.5184 1-4 EEL = -638.4052 VDWAALS = 2702.3499 - EELEC = -21040.3867 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60596.0434 - Density = 0.9808 - DV/DL = -22.8062 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 288.68 - SC_Etot= 6.0234 SC_EKtot= 6.0234 SC_EPtot = 0.0000 - SC_BOND= 3.2574 SC_ANGLE= 2.0665 SC_DIHED = 3.9072 - SC_14NB= 0.5060 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 304.88 PRESS = 0.0 - Etot = -15347.1466 EKtot = 3598.4880 EPtot = -18945.6347 - BOND = 34.2895 ANGLE = 14.1917 DIHED = 18.1064 - 1-4 NB = 17.2515 1-4 EEL = -645.2688 VDWAALS = 2828.2873 - EELEC = -21212.4922 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60143.4048 - Density = 0.9870 - DV/DL = -2.2863 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 304.76 PRESS = 0.0 - Etot = -15342.1886 EKtot = 3603.4460 EPtot = -18945.6347 - BOND = 34.2895 ANGLE = 14.1917 DIHED = 18.1064 - 1-4 NB = 17.2515 1-4 EEL = -645.2688 VDWAALS = 2828.2873 - EELEC = -21212.4922 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60143.4048 - Density = 0.9882 - DV/DL = -2.2863 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 262.57 - SC_Etot= 5.4787 SC_EKtot= 5.4787 SC_EPtot = 0.0000 - SC_BOND= 2.0654 SC_ANGLE= 2.6643 SC_DIHED = 5.6422 - SC_14NB= 0.7990 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 301.89 PRESS = 0.0 - Etot = -15412.3422 EKtot = 3563.2158 EPtot = -18975.5580 - BOND = 35.2881 ANGLE = 21.8463 DIHED = 14.4473 - 1-4 NB = 15.4436 1-4 EEL = -639.5044 VDWAALS = 2766.4974 - EELEC = -21189.5763 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60426.2533 - Density = 0.9823 - DV/DL = 4.0017 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 301.85 PRESS = 0.0 - Etot = -15406.5658 EKtot = 3568.9922 EPtot = -18975.5580 - BOND = 35.2881 ANGLE = 21.8463 DIHED = 14.4473 - 1-4 NB = 15.4436 1-4 EEL = -639.5044 VDWAALS = 2766.4974 - EELEC = -21189.5763 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60426.2533 - Density = 0.9836 - DV/DL = 4.0017 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 301.72 - SC_Etot= 6.2956 SC_EKtot= 6.2956 SC_EPtot = 0.0000 - SC_BOND= 2.1856 SC_ANGLE= 5.2366 SC_DIHED = 4.6123 - SC_14NB= 0.5807 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 300.29 PRESS = 0.0 - Etot = -15431.2993 EKtot = 3544.2837 EPtot = -18975.5829 - BOND = 30.3672 ANGLE = 21.3893 DIHED = 16.3517 - 1-4 NB = 16.0899 1-4 EEL = -643.0579 VDWAALS = 2742.6775 - EELEC = -21159.4007 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60824.3225 - Density = 0.9759 - DV/DL = -7.3978 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 300.07 PRESS = 0.0 - Etot = -15427.6396 EKtot = 3547.9434 EPtot = -18975.5829 - BOND = 30.3672 ANGLE = 21.3893 DIHED = 16.3517 - 1-4 NB = 16.0899 1-4 EEL = -643.0579 VDWAALS = 2742.6775 - EELEC = -21159.4007 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60824.3225 - Density = 0.9771 - DV/DL = -7.3978 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 199.04 - SC_Etot= 4.1530 SC_EKtot= 4.1530 SC_EPtot = 0.0000 - SC_BOND= 3.1771 SC_ANGLE= 2.2527 SC_DIHED = 6.2650 - SC_14NB= 0.3533 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 295.02 PRESS = 0.0 - Etot = -15552.9749 EKtot = 3482.1538 EPtot = -19035.1287 - BOND = 32.9938 ANGLE = 21.9923 DIHED = 12.2526 - 1-4 NB = 15.2610 1-4 EEL = -631.8249 VDWAALS = 2865.6357 - EELEC = -21351.4392 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60163.9266 - Density = 0.9866 - DV/DL = 11.0703 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 294.71 PRESS = 0.0 - Etot = -15550.5149 EKtot = 3484.6138 EPtot = -19035.1287 - BOND = 32.9938 ANGLE = 21.9923 DIHED = 12.2526 - 1-4 NB = 15.2610 1-4 EEL = -631.8249 VDWAALS = 2865.6357 - EELEC = -21351.4392 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60163.9266 - Density = 0.9878 - DV/DL = 11.0703 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 150.30 - SC_Etot= 3.1361 SC_EKtot= 3.1361 SC_EPtot = 0.0000 - SC_BOND= 2.4645 SC_ANGLE= 5.0757 SC_DIHED = 4.2176 - SC_14NB= 0.7360 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 301.58 PRESS = 0.0 - Etot = -15393.3936 EKtot = 3559.5229 EPtot = -18952.9166 - BOND = 36.4157 ANGLE = 23.7933 DIHED = 14.2004 - 1-4 NB = 13.6420 1-4 EEL = -636.2026 VDWAALS = 2840.3314 - EELEC = -21245.0968 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60292.0137 - Density = 0.9845 - DV/DL = -0.1757 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 301.54 PRESS = 0.0 - Etot = -15387.5594 EKtot = 3565.3572 EPtot = -18952.9166 - BOND = 36.4157 ANGLE = 23.7933 DIHED = 14.2004 - 1-4 NB = 13.6420 1-4 EEL = -636.2026 VDWAALS = 2840.3314 - EELEC = -21245.0968 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60292.0137 - Density = 0.9857 - DV/DL = -0.1757 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 320.78 - SC_Etot= 6.6932 SC_EKtot= 6.6932 SC_EPtot = 0.0000 - SC_BOND= 1.9656 SC_ANGLE= 2.7549 SC_DIHED = 3.1219 - SC_14NB= 0.4308 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 296.04 PRESS = 0.0 - Etot = -15458.2812 EKtot = 3494.0879 EPtot = -18952.3691 - BOND = 42.9770 ANGLE = 21.4480 DIHED = 21.8193 - 1-4 NB = 14.6496 1-4 EEL = -640.4672 VDWAALS = 2724.2035 - EELEC = -21136.9993 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60108.8770 - Density = 0.9875 - DV/DL = -14.7003 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 295.81 PRESS = 0.0 - Etot = -15454.7334 EKtot = 3497.6357 EPtot = -18952.3691 - BOND = 42.9770 ANGLE = 21.4480 DIHED = 21.8193 - 1-4 NB = 14.6496 1-4 EEL = -640.4672 VDWAALS = 2724.2035 - EELEC = -21136.9993 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60108.8770 - Density = 0.9888 - DV/DL = -14.7003 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 174.67 - SC_Etot= 3.6446 SC_EKtot= 3.6446 SC_EPtot = 0.0000 - SC_BOND= 1.1314 SC_ANGLE= 1.8720 SC_DIHED = 3.4316 - SC_14NB= 0.3160 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 294.41 PRESS = 0.0 - Etot = -15451.7386 EKtot = 3474.8835 EPtot = -18926.6221 - BOND = 32.8011 ANGLE = 16.6779 DIHED = 16.5895 - 1-4 NB = 14.3522 1-4 EEL = -630.6326 VDWAALS = 2751.1729 - EELEC = -21127.5831 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59801.3734 - Density = 0.9926 - DV/DL = -2.4114 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 294.22 PRESS = 0.0 - Etot = -15447.8043 EKtot = 3478.8179 EPtot = -18926.6221 - BOND = 32.8011 ANGLE = 16.6779 DIHED = 16.5895 - 1-4 NB = 14.3522 1-4 EEL = -630.6326 VDWAALS = 2751.1729 - EELEC = -21127.5831 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59801.3734 - Density = 0.9938 - DV/DL = -2.4114 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 203.75 - SC_Etot= 4.2514 SC_EKtot= 4.2514 SC_EPtot = 0.0000 - SC_BOND= 6.3949 SC_ANGLE= 1.5092 SC_DIHED = 3.8450 - SC_14NB= 0.5233 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 296.99 PRESS = 0.0 - Etot = -15421.7326 EKtot = 3505.3755 EPtot = -18927.1081 - BOND = 24.9596 ANGLE = 20.8014 DIHED = 14.6306 - 1-4 NB = 16.2605 1-4 EEL = -635.6740 VDWAALS = 2728.6654 - EELEC = -21096.7517 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60570.4997 - Density = 0.9800 - DV/DL = -4.6421 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 296.63 PRESS = 0.0 - Etot = -15419.8444 EKtot = 3507.2637 EPtot = -18927.1081 - BOND = 24.9596 ANGLE = 20.8014 DIHED = 14.6306 - 1-4 NB = 16.2605 1-4 EEL = -635.6740 VDWAALS = 2728.6654 - EELEC = -21096.7517 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60570.4997 - Density = 0.9812 - DV/DL = -4.6421 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 253.70 - SC_Etot= 5.2935 SC_EKtot= 5.2935 SC_EPtot = 0.0000 - SC_BOND= 2.2194 SC_ANGLE= 1.5983 SC_DIHED = 3.6561 - SC_14NB= 0.3416 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 309.83 PRESS = 0.0 - Etot = -15332.6662 EKtot = 3656.9233 EPtot = -18989.5895 - BOND = 27.2037 ANGLE = 20.7739 DIHED = 13.6162 - 1-4 NB = 19.4452 1-4 EEL = -644.3197 VDWAALS = 2815.9722 - EELEC = -21242.2810 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59728.0394 - Density = 0.9938 - DV/DL = -12.8319 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 309.88 PRESS = 0.0 - Etot = -15325.6315 EKtot = 3663.9580 EPtot = -18989.5895 - BOND = 27.2037 ANGLE = 20.7739 DIHED = 13.6162 - 1-4 NB = 19.4452 1-4 EEL = -644.3197 VDWAALS = 2815.9722 - EELEC = -21242.2810 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59728.0394 - Density = 0.9951 - DV/DL = -12.8319 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 393.28 - SC_Etot= 8.2060 SC_EKtot= 8.2060 SC_EPtot = 0.0000 - SC_BOND= 2.4628 SC_ANGLE= 3.1147 SC_DIHED = 4.0470 - SC_14NB= 0.4296 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 291.03 PRESS = 0.0 - Etot = -15661.8690 EKtot = 3434.9958 EPtot = -19096.8648 - BOND = 28.7976 ANGLE = 19.5192 DIHED = 17.2906 - 1-4 NB = 14.6582 1-4 EEL = -634.0421 VDWAALS = 2771.5620 - EELEC = -21314.6504 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60061.6994 - Density = 0.9883 - DV/DL = -4.0382 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 291.04 PRESS = 0.0 - Etot = -15655.7171 EKtot = 3441.1477 EPtot = -19096.8648 - BOND = 28.7976 ANGLE = 19.5192 DIHED = 17.2906 - 1-4 NB = 14.6582 1-4 EEL = -634.0421 VDWAALS = 2771.5620 - EELEC = -21314.6504 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60061.6994 - Density = 0.9895 - DV/DL = -4.0382 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 322.22 - SC_Etot= 6.7233 SC_EKtot= 6.7233 SC_EPtot = 0.0000 - SC_BOND= 7.2319 SC_ANGLE= 4.9932 SC_DIHED = 3.5347 - SC_14NB= 0.2764 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 294.61 PRESS = 0.0 - Etot = -15618.4814 EKtot = 3477.2437 EPtot = -19095.7250 - BOND = 31.6774 ANGLE = 21.8974 DIHED = 12.9199 - 1-4 NB = 16.3310 1-4 EEL = -639.9981 VDWAALS = 2824.4543 - EELEC = -21363.0069 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60364.8778 - Density = 0.9833 - DV/DL = 3.7299 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 294.76 PRESS = 0.0 - Etot = -15610.5590 EKtot = 3485.1660 EPtot = -19095.7250 - BOND = 31.6774 ANGLE = 21.8974 DIHED = 12.9199 - 1-4 NB = 16.3310 1-4 EEL = -639.9981 VDWAALS = 2824.4543 - EELEC = -21363.0069 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60364.8778 - Density = 0.9846 - DV/DL = 3.7299 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 418.80 - SC_Etot= 8.7384 SC_EKtot= 8.7384 SC_EPtot = 0.0000 - SC_BOND= 3.9259 SC_ANGLE= 2.5968 SC_DIHED = 2.6915 - SC_14NB= 0.6393 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 298.41 PRESS = 0.0 - Etot = -15491.5467 EKtot = 3522.1388 EPtot = -19013.6855 - BOND = 32.0105 ANGLE = 20.2429 DIHED = 17.1365 - 1-4 NB = 15.1272 1-4 EEL = -639.6358 VDWAALS = 2789.8712 - EELEC = -21248.4379 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59979.2109 - Density = 0.9897 - DV/DL = 2.8944 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 4.03 PRESS = 0.0 - Etot = 89.5566 EKtot = 47.5543 EPtot = 71.2455 - BOND = 3.8605 ANGLE = 3.6377 DIHED = 3.3397 - 1-4 NB = 1.4286 1-4 EEL = 4.4345 VDWAALS = 65.9675 - EELEC = 108.9612 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 391.6067 - Density = 0.0065 - DV/DL = 9.8543 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 298.36 PRESS = 0.0 - Etot = -15485.9220 EKtot = 3527.7635 EPtot = -19013.6855 - BOND = 32.0105 ANGLE = 20.2429 DIHED = 17.1365 - 1-4 NB = 15.1272 1-4 EEL = -639.6358 VDWAALS = 2789.8712 - EELEC = -21248.4379 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59979.2109 - Density = 0.9909 - DV/DL = 2.8944 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 304.22 - SC_Etot= 16.5718 SC_EKtot= 6.3477 SC_EPtot = 10.2241 - SC_BOND= 2.8444 SC_ANGLE= 3.0028 SC_DIHED = 3.9589 - SC_14NB= 0.5205 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 4.03 PRESS = 0.0 - Etot = 89.6792 EKtot = 47.6941 EPtot = 71.2455 - BOND = 3.8605 ANGLE = 3.6377 DIHED = 3.3397 - 1-4 NB = 1.4286 1-4 EEL = 4.4345 VDWAALS = 65.9675 - EELEC = 108.9612 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 391.6067 - Density = 0.0065 - DV/DL = 9.8543 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 96.03 - SC_Etot= 3.3126 SC_EKtot= 2.0037 SC_EPtot = 2.5400 - SC_BOND= 1.5558 SC_ANGLE= 1.3250 SC_DIHED = 0.9715 - SC_14NB= 0.2807 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 4.03 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 2.8649 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3363 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 2.8649 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 201000 TIME(PS) = 422.000 TEMP(K) = 301.28 PRESS = 0.0 - Etot = -15557.5215 EKtot = 3555.9697 EPtot = -19113.4912 - BOND = 30.8944 ANGLE = 20.1399 DIHED = 17.4839 - 1-4 NB = 17.0440 1-4 EEL = -646.0972 VDWAALS = 2869.5433 - EELEC = -21422.4996 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59841.2606 - Density = 0.9920 - DV/DL = 9.9773 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 201000 TIME(PS) = 422.000 TEMP(K) = 301.43 PRESS = 0.0 - Etot = -15549.3999 EKtot = 3564.0913 EPtot = -19113.4912 - BOND = 30.8944 ANGLE = 20.1399 DIHED = 17.4839 - 1-4 NB = 17.0440 1-4 EEL = -646.0972 VDWAALS = 2869.5433 - EELEC = -21422.4996 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59841.2606 - Density = 0.9932 - DV/DL = 9.9773 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 435.74 - SC_Etot= 9.0919 SC_EKtot= 9.0919 SC_EPtot = 0.0000 - SC_BOND= 4.8449 SC_ANGLE= 2.6061 SC_DIHED = 4.1456 - SC_14NB= 0.2629 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 202000 TIME(PS) = 424.000 TEMP(K) = 291.99 PRESS = 0.0 - Etot = -15461.0896 EKtot = 3446.2947 EPtot = -18907.3843 - BOND = 40.3085 ANGLE = 18.0382 DIHED = 23.6183 - 1-4 NB = 15.3060 1-4 EEL = -641.1797 VDWAALS = 2773.0220 - EELEC = -21136.4977 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59490.6585 - Density = 0.9978 - DV/DL = 4.6333 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 202000 TIME(PS) = 424.000 TEMP(K) = 291.82 PRESS = 0.0 - Etot = -15456.9854 EKtot = 3450.3989 EPtot = -18907.3843 - BOND = 40.3085 ANGLE = 18.0382 DIHED = 23.6183 - 1-4 NB = 15.3060 1-4 EEL = -641.1797 VDWAALS = 2773.0220 - EELEC = -21136.4977 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59490.6585 - Density = 0.9990 - DV/DL = 4.6333 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 259.23 - SC_Etot= 5.4090 SC_EKtot= 5.4090 SC_EPtot = 0.0000 - SC_BOND= 1.3538 SC_ANGLE= 1.2521 SC_DIHED = 2.8955 - SC_14NB= 0.8893 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 203000 TIME(PS) = 426.000 TEMP(K) = 297.01 PRESS = 0.0 - Etot = -15522.6291 EKtot = 3505.5386 EPtot = -19028.1677 - BOND = 37.1202 ANGLE = 22.1507 DIHED = 17.4511 - 1-4 NB = 16.0668 1-4 EEL = -644.2099 VDWAALS = 2851.6410 - EELEC = -21328.3875 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59987.8162 - Density = 0.9895 - DV/DL = 7.1585 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 203000 TIME(PS) = 426.000 TEMP(K) = 296.76 PRESS = 0.0 - Etot = -15519.3535 EKtot = 3508.8142 EPtot = -19028.1677 - BOND = 37.1202 ANGLE = 22.1507 DIHED = 17.4511 - 1-4 NB = 16.0668 1-4 EEL = -644.2099 VDWAALS = 2851.6410 - EELEC = -21328.3875 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59987.8162 - Density = 0.9907 - DV/DL = 7.1585 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 175.57 - SC_Etot= 3.6633 SC_EKtot= 3.6633 SC_EPtot = 0.0000 - SC_BOND= 1.6353 SC_ANGLE= 3.0456 SC_DIHED = 3.5092 - SC_14NB= 0.3009 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 204000 TIME(PS) = 428.000 TEMP(K) = 301.28 PRESS = 0.0 - Etot = -15545.4450 EKtot = 3556.0381 EPtot = -19101.4831 - BOND = 35.7634 ANGLE = 24.2833 DIHED = 14.9564 - 1-4 NB = 13.8809 1-4 EEL = -637.3812 VDWAALS = 2791.2038 - EELEC = -21344.1897 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59972.1387 - Density = 0.9898 - DV/DL = 25.7490 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 204000 TIME(PS) = 428.000 TEMP(K) = 301.32 PRESS = 0.0 - Etot = -15538.7121 EKtot = 3562.7710 EPtot = -19101.4831 - BOND = 35.7634 ANGLE = 24.2833 DIHED = 14.9564 - 1-4 NB = 13.8809 1-4 EEL = -637.3812 VDWAALS = 2791.2038 - EELEC = -21344.1897 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59972.1387 - Density = 0.9910 - DV/DL = 25.7490 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 330.80 - SC_Etot= 6.9024 SC_EKtot= 6.9024 SC_EPtot = 0.0000 - SC_BOND= 2.0087 SC_ANGLE= 2.8906 SC_DIHED = 3.5578 - SC_14NB= 0.2823 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 205000 TIME(PS) = 430.000 TEMP(K) = 305.82 PRESS = 0.0 - Etot = -15345.7722 EKtot = 3609.5408 EPtot = -18955.3129 - BOND = 40.0868 ANGLE = 12.4072 DIHED = 19.1648 - 1-4 NB = 17.0216 1-4 EEL = -643.2326 VDWAALS = 2728.8327 - EELEC = -21129.5934 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59869.6423 - Density = 0.9915 - DV/DL = 11.3407 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 205000 TIME(PS) = 430.000 TEMP(K) = 305.68 PRESS = 0.0 - Etot = -15340.9951 EKtot = 3614.3179 EPtot = -18955.3129 - BOND = 40.0868 ANGLE = 12.4072 DIHED = 19.1648 - 1-4 NB = 17.0216 1-4 EEL = -643.2326 VDWAALS = 2728.8327 - EELEC = -21129.5934 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59869.6423 - Density = 0.9927 - DV/DL = 11.3407 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 254.95 - SC_Etot= 5.3196 SC_EKtot= 5.3196 SC_EPtot = 0.0000 - SC_BOND= 1.7350 SC_ANGLE= 1.1676 SC_DIHED = 4.2560 - SC_14NB= 0.1760 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 206000 TIME(PS) = 432.000 TEMP(K) = 297.28 PRESS = 0.0 - Etot = -15359.3304 EKtot = 3508.7971 EPtot = -18868.1276 - BOND = 35.9876 ANGLE = 16.2265 DIHED = 15.0599 - 1-4 NB = 16.6650 1-4 EEL = -640.0521 VDWAALS = 2700.7533 - EELEC = -21012.7678 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59822.6470 - Density = 0.9923 - DV/DL = -0.3580 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 206000 TIME(PS) = 432.000 TEMP(K) = 297.08 PRESS = 0.0 - Etot = -15355.5084 EKtot = 3512.6191 EPtot = -18868.1276 - BOND = 35.9876 ANGLE = 16.2265 DIHED = 15.0599 - 1-4 NB = 16.6650 1-4 EEL = -640.0521 VDWAALS = 2700.7533 - EELEC = -21012.7678 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59822.6470 - Density = 0.9935 - DV/DL = -0.3580 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 237.78 - SC_Etot= 4.9615 SC_EKtot= 4.9615 SC_EPtot = 0.0000 - SC_BOND= 3.3003 SC_ANGLE= 2.1173 SC_DIHED = 3.2135 - SC_14NB= 0.2822 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 207000 TIME(PS) = 434.000 TEMP(K) = 298.52 PRESS = 0.0 - Etot = -15534.4787 EKtot = 3523.3506 EPtot = -19057.8293 - BOND = 30.5849 ANGLE = 18.4202 DIHED = 19.6475 - 1-4 NB = 14.5659 1-4 EEL = -637.4607 VDWAALS = 2642.4182 - EELEC = -21146.0053 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59594.7009 - Density = 0.9961 - DV/DL = -3.5028 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 207000 TIME(PS) = 434.000 TEMP(K) = 299.01 PRESS = 0.0 - Etot = -15522.3574 EKtot = 3535.4719 EPtot = -19057.8293 - BOND = 30.5849 ANGLE = 18.4202 DIHED = 19.6475 - 1-4 NB = 14.5659 1-4 EEL = -637.4607 VDWAALS = 2642.4182 - EELEC = -21146.0053 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59594.7009 - Density = 0.9973 - DV/DL = -3.5028 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 646.08 - SC_Etot= 13.4807 SC_EKtot= 13.4807 SC_EPtot = 0.0000 - SC_BOND= 1.4655 SC_ANGLE= 1.7350 SC_DIHED = 4.9493 - SC_14NB= 0.7590 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 208000 TIME(PS) = 436.000 TEMP(K) = 306.13 PRESS = 0.0 - Etot = -15443.2136 EKtot = 3613.2314 EPtot = -19056.4451 - BOND = 26.7323 ANGLE = 15.2620 DIHED = 21.9604 - 1-4 NB = 14.8900 1-4 EEL = -638.9954 VDWAALS = 2886.1310 - EELEC = -21382.4253 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59368.2224 - Density = 0.9999 - DV/DL = 3.0369 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 208000 TIME(PS) = 436.000 TEMP(K) = 306.11 PRESS = 0.0 - Etot = -15437.1179 EKtot = 3619.3271 EPtot = -19056.4451 - BOND = 26.7323 ANGLE = 15.2620 DIHED = 21.9604 - 1-4 NB = 14.8900 1-4 EEL = -638.9954 VDWAALS = 2886.1310 - EELEC = -21382.4253 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59368.2224 - Density = 1.0011 - DV/DL = 3.0369 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 300.30 - SC_Etot= 6.2659 SC_EKtot= 6.2659 SC_EPtot = 0.0000 - SC_BOND= 0.9063 SC_ANGLE= 1.7839 SC_DIHED = 6.2422 - SC_14NB= 0.2788 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 209000 TIME(PS) = 438.000 TEMP(K) = 301.16 PRESS = 0.0 - Etot = -15467.4154 EKtot = 3554.6255 EPtot = -19022.0409 - BOND = 33.5701 ANGLE = 25.9037 DIHED = 16.6609 - 1-4 NB = 14.8897 1-4 EEL = -639.7654 VDWAALS = 2680.8484 - EELEC = -21154.1483 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59605.4964 - Density = 0.9959 - DV/DL = 2.7113 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 209000 TIME(PS) = 438.000 TEMP(K) = 301.36 PRESS = 0.0 - Etot = -15458.7792 EKtot = 3563.2617 EPtot = -19022.0409 - BOND = 33.5701 ANGLE = 25.9037 DIHED = 16.6609 - 1-4 NB = 14.8897 1-4 EEL = -639.7654 VDWAALS = 2680.8484 - EELEC = -21154.1483 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59605.4964 - Density = 0.9971 - DV/DL = 2.7113 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 454.96 - SC_Etot= 9.4929 SC_EKtot= 9.4929 SC_EPtot = 0.0000 - SC_BOND= 4.0913 SC_ANGLE= 2.0800 SC_DIHED = 2.6298 - SC_14NB= 0.4052 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 210000 TIME(PS) = 440.000 TEMP(K) = 299.09 PRESS = 0.0 - Etot = -15518.5022 EKtot = 3530.1069 EPtot = -19048.6092 - BOND = 33.5514 ANGLE = 17.4285 DIHED = 16.0875 - 1-4 NB = 15.0528 1-4 EEL = -637.3081 VDWAALS = 2734.1122 - EELEC = -21227.5335 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60324.3323 - Density = 0.9840 - DV/DL = 3.1117 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 210000 TIME(PS) = 440.000 TEMP(K) = 299.21 PRESS = 0.0 - Etot = -15510.8250 EKtot = 3537.7842 EPtot = -19048.6092 - BOND = 33.5514 ANGLE = 17.4285 DIHED = 16.0875 - 1-4 NB = 15.0528 1-4 EEL = -637.3081 VDWAALS = 2734.1122 - EELEC = -21227.5335 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60324.3323 - Density = 0.9852 - DV/DL = 3.1117 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 388.58 - SC_Etot= 8.1079 SC_EKtot= 8.1079 SC_EPtot = 0.0000 - SC_BOND= 1.8097 SC_ANGLE= 3.4928 SC_DIHED = 4.3960 - SC_14NB= 0.7090 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 211000 TIME(PS) = 442.000 TEMP(K) = 293.22 PRESS = 0.0 - Etot = -15576.2052 EKtot = 3460.8572 EPtot = -19037.0624 - BOND = 39.7135 ANGLE = 16.2947 DIHED = 16.4468 - 1-4 NB = 16.3265 1-4 EEL = -645.2244 VDWAALS = 2703.8255 - EELEC = -21184.4450 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60246.2969 - Density = 0.9853 - DV/DL = 1.6036 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 211000 TIME(PS) = 442.000 TEMP(K) = 293.19 PRESS = 0.0 - Etot = -15570.4601 EKtot = 3466.6023 EPtot = -19037.0624 - BOND = 39.7135 ANGLE = 16.2947 DIHED = 16.4468 - 1-4 NB = 16.3265 1-4 EEL = -645.2244 VDWAALS = 2703.8255 - EELEC = -21184.4450 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60246.2969 - Density = 0.9865 - DV/DL = 1.6036 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 323.83 - SC_Etot= 6.7569 SC_EKtot= 6.7569 SC_EPtot = 0.0000 - SC_BOND= 2.4988 SC_ANGLE= 2.4298 SC_DIHED = 3.8400 - SC_14NB= 0.5528 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 212000 TIME(PS) = 444.000 TEMP(K) = 304.40 PRESS = 0.0 - Etot = -15588.2773 EKtot = 3592.7949 EPtot = -19181.0722 - BOND = 31.7029 ANGLE = 29.7658 DIHED = 15.7847 - 1-4 NB = 13.8154 1-4 EEL = -639.1045 VDWAALS = 2792.7850 - EELEC = -21425.8215 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60136.3336 - Density = 0.9871 - DV/DL = 0.0793 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 212000 TIME(PS) = 444.000 TEMP(K) = 304.31 PRESS = 0.0 - Etot = -15582.9201 EKtot = 3598.1521 EPtot = -19181.0722 - BOND = 31.7029 ANGLE = 29.7658 DIHED = 15.7847 - 1-4 NB = 13.8154 1-4 EEL = -639.1045 VDWAALS = 2792.7850 - EELEC = -21425.8215 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60136.3336 - Density = 0.9883 - DV/DL = 0.0793 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 262.06 - SC_Etot= 5.4680 SC_EKtot= 5.4680 SC_EPtot = 0.0000 - SC_BOND= 5.4249 SC_ANGLE= 2.0522 SC_DIHED = 4.2583 - SC_14NB= 0.5211 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 213000 TIME(PS) = 446.000 TEMP(K) = 293.59 PRESS = 0.0 - Etot = -15663.8947 EKtot = 3465.1980 EPtot = -19129.0927 - BOND = 36.2167 ANGLE = 18.4646 DIHED = 14.7893 - 1-4 NB = 14.5098 1-4 EEL = -637.7506 VDWAALS = 2772.9279 - EELEC = -21348.2504 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59177.2292 - Density = 1.0031 - DV/DL = 11.0188 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 213000 TIME(PS) = 446.000 TEMP(K) = 293.49 PRESS = 0.0 - Etot = -15658.8757 EKtot = 3470.2170 EPtot = -19129.0927 - BOND = 36.2167 ANGLE = 18.4646 DIHED = 14.7893 - 1-4 NB = 14.5098 1-4 EEL = -637.7506 VDWAALS = 2772.9279 - EELEC = -21348.2504 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59177.2292 - Density = 1.0043 - DV/DL = 11.0188 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 285.30 - SC_Etot= 5.9528 SC_EKtot= 5.9528 SC_EPtot = 0.0000 - SC_BOND= 4.8817 SC_ANGLE= 1.4656 SC_DIHED = 3.4612 - SC_14NB= 0.5652 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 214000 TIME(PS) = 448.000 TEMP(K) = 302.94 PRESS = 0.0 - Etot = -15569.2611 EKtot = 3575.6216 EPtot = -19144.8827 - BOND = 25.8533 ANGLE = 10.1847 DIHED = 19.4127 - 1-4 NB = 17.5515 1-4 EEL = -645.3589 VDWAALS = 2808.3105 - EELEC = -21380.8366 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59262.2606 - Density = 1.0016 - DV/DL = 7.2985 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 214000 TIME(PS) = 448.000 TEMP(K) = 302.87 PRESS = 0.0 - Etot = -15563.7816 EKtot = 3581.1011 EPtot = -19144.8827 - BOND = 25.8533 ANGLE = 10.1847 DIHED = 19.4127 - 1-4 NB = 17.5515 1-4 EEL = -645.3589 VDWAALS = 2808.3105 - EELEC = -21380.8366 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59262.2606 - Density = 1.0029 - DV/DL = 7.2985 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 313.48 - SC_Etot= 6.5409 SC_EKtot= 6.5409 SC_EPtot = 0.0000 - SC_BOND= 0.5581 SC_ANGLE= 3.0552 SC_DIHED = 6.3865 - SC_14NB= 0.8937 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 215000 TIME(PS) = 450.000 TEMP(K) = 290.87 PRESS = 0.0 - Etot = -15512.5609 EKtot = 3433.1538 EPtot = -18945.7147 - BOND = 29.1123 ANGLE = 19.7201 DIHED = 14.1321 - 1-4 NB = 15.8885 1-4 EEL = -642.0893 VDWAALS = 2811.7682 - EELEC = -21194.2465 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60099.8366 - Density = 0.9877 - DV/DL = -7.6939 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 215000 TIME(PS) = 450.000 TEMP(K) = 290.85 PRESS = 0.0 - Etot = -15506.7660 EKtot = 3438.9487 EPtot = -18945.7147 - BOND = 29.1123 ANGLE = 19.7201 DIHED = 14.1321 - 1-4 NB = 15.8885 1-4 EEL = -642.0893 VDWAALS = 2811.7682 - EELEC = -21194.2465 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60099.8366 - Density = 0.9889 - DV/DL = -7.6939 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 278.89 - SC_Etot= 5.8191 SC_EKtot= 5.8191 SC_EPtot = 0.0000 - SC_BOND= 3.1796 SC_ANGLE= 1.8057 SC_DIHED = 6.8679 - SC_14NB= 0.2072 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 216000 TIME(PS) = 452.000 TEMP(K) = 299.66 PRESS = 0.0 - Etot = -15496.6791 EKtot = 3536.8848 EPtot = -19033.5639 - BOND = 31.6209 ANGLE = 19.4760 DIHED = 19.7698 - 1-4 NB = 14.2606 1-4 EEL = -639.6266 VDWAALS = 2827.4155 - EELEC = -21306.4801 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59433.6631 - Density = 0.9988 - DV/DL = -3.2021 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 216000 TIME(PS) = 452.000 TEMP(K) = 299.28 PRESS = 0.0 - Etot = -15494.8891 EKtot = 3538.6748 EPtot = -19033.5639 - BOND = 31.6209 ANGLE = 19.4760 DIHED = 19.7698 - 1-4 NB = 14.2606 1-4 EEL = -639.6266 VDWAALS = 2827.4155 - EELEC = -21306.4801 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59433.6631 - Density = 1.0000 - DV/DL = -3.2021 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 208.33 - SC_Etot= 4.3468 SC_EKtot= 4.3468 SC_EPtot = 0.0000 - SC_BOND= 1.5322 SC_ANGLE= 1.1370 SC_DIHED = 3.9438 - SC_14NB= 0.5629 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 217000 TIME(PS) = 454.000 TEMP(K) = 301.28 PRESS = 0.0 - Etot = -15454.6996 EKtot = 3556.0215 EPtot = -19010.7210 - BOND = 34.1734 ANGLE = 20.2907 DIHED = 20.4214 - 1-4 NB = 14.8390 1-4 EEL = -642.2553 VDWAALS = 2929.6529 - EELEC = -21387.8431 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59907.5281 - Density = 0.9909 - DV/DL = 4.6764 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 217000 TIME(PS) = 454.000 TEMP(K) = 301.20 PRESS = 0.0 - Etot = -15449.3651 EKtot = 3561.3560 EPtot = -19010.7210 - BOND = 34.1734 ANGLE = 20.2907 DIHED = 20.4214 - 1-4 NB = 14.8390 1-4 EEL = -642.2553 VDWAALS = 2929.6529 - EELEC = -21387.8431 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59907.5281 - Density = 0.9921 - DV/DL = 4.6764 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 261.64 - SC_Etot= 5.4592 SC_EKtot= 5.4592 SC_EPtot = 0.0000 - SC_BOND= 1.8441 SC_ANGLE= 4.1016 SC_DIHED = 3.8544 - SC_14NB= 0.2969 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 218000 TIME(PS) = 456.000 TEMP(K) = 302.48 PRESS = 0.0 - Etot = -15366.3801 EKtot = 3570.1658 EPtot = -18936.5459 - BOND = 30.9436 ANGLE = 22.4217 DIHED = 13.7863 - 1-4 NB = 16.3634 1-4 EEL = -644.9859 VDWAALS = 2807.9759 - EELEC = -21183.0510 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60278.8171 - Density = 0.9848 - DV/DL = 11.9976 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 218000 TIME(PS) = 456.000 TEMP(K) = 302.31 PRESS = 0.0 - Etot = -15362.0805 EKtot = 3574.4653 EPtot = -18936.5459 - BOND = 30.9436 ANGLE = 22.4217 DIHED = 13.7863 - 1-4 NB = 16.3634 1-4 EEL = -644.9859 VDWAALS = 2807.9759 - EELEC = -21183.0510 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60278.8171 - Density = 0.9860 - DV/DL = 11.9976 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 211.50 - SC_Etot= 4.4130 SC_EKtot= 4.4130 SC_EPtot = 0.0000 - SC_BOND= 1.6668 SC_ANGLE= 4.0222 SC_DIHED = 3.0682 - SC_14NB= 0.3815 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 219000 TIME(PS) = 458.000 TEMP(K) = 299.67 PRESS = 0.0 - Etot = -15399.0669 EKtot = 3536.9685 EPtot = -18936.0354 - BOND = 32.3451 ANGLE = 18.6591 DIHED = 16.6451 - 1-4 NB = 15.5930 1-4 EEL = -638.2275 VDWAALS = 2747.5080 - EELEC = -21128.5583 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60139.6775 - Density = 0.9870 - DV/DL = 4.8105 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 219000 TIME(PS) = 458.000 TEMP(K) = 299.93 PRESS = 0.0 - Etot = -15389.6799 EKtot = 3546.3555 EPtot = -18936.0354 - BOND = 32.3451 ANGLE = 18.6591 DIHED = 16.6451 - 1-4 NB = 15.5930 1-4 EEL = -638.2275 VDWAALS = 2747.5080 - EELEC = -21128.5583 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60139.6775 - Density = 0.9882 - DV/DL = 4.8105 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 471.39 - SC_Etot= 9.8358 SC_EKtot= 9.8358 SC_EPtot = 0.0000 - SC_BOND= 2.5001 SC_ANGLE= 3.4698 SC_DIHED = 3.6073 - SC_14NB= 0.3601 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 220000 TIME(PS) = 460.000 TEMP(K) = 292.65 PRESS = 0.0 - Etot = -15586.8884 EKtot = 3454.1750 EPtot = -19041.0635 - BOND = 30.3881 ANGLE = 22.0226 DIHED = 20.3014 - 1-4 NB = 13.5917 1-4 EEL = -637.3454 VDWAALS = 2784.4800 - EELEC = -21274.5018 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60102.1753 - Density = 0.9876 - DV/DL = -1.3840 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 220000 TIME(PS) = 460.000 TEMP(K) = 292.47 PRESS = 0.0 - Etot = -15582.9929 EKtot = 3458.0706 EPtot = -19041.0635 - BOND = 30.3881 ANGLE = 22.0226 DIHED = 20.3014 - 1-4 NB = 13.5917 1-4 EEL = -637.3454 VDWAALS = 2784.4800 - EELEC = -21274.5018 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60102.1753 - Density = 0.9889 - DV/DL = -1.3840 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 233.21 - SC_Etot= 4.8661 SC_EKtot= 4.8661 SC_EPtot = 0.0000 - SC_BOND= 1.6722 SC_ANGLE= 2.7718 SC_DIHED = 3.4665 - SC_14NB= 0.4244 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 221000 TIME(PS) = 462.000 TEMP(K) = 301.18 PRESS = 0.0 - Etot = -15466.4614 EKtot = 3554.8408 EPtot = -19021.3022 - BOND = 37.4645 ANGLE = 23.0123 DIHED = 20.6428 - 1-4 NB = 14.0306 1-4 EEL = -639.7557 VDWAALS = 2753.9355 - EELEC = -21230.6322 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60236.5313 - Density = 0.9854 - DV/DL = 2.1427 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 221000 TIME(PS) = 462.000 TEMP(K) = 301.08 PRESS = 0.0 - Etot = -15461.3378 EKtot = 3559.9644 EPtot = -19021.3022 - BOND = 37.4645 ANGLE = 23.0123 DIHED = 20.6428 - 1-4 NB = 14.0306 1-4 EEL = -639.7557 VDWAALS = 2753.9355 - EELEC = -21230.6322 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60236.5313 - Density = 0.9867 - DV/DL = 2.1427 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 270.30 - SC_Etot= 5.6398 SC_EKtot= 5.6398 SC_EPtot = 0.0000 - SC_BOND= 3.0921 SC_ANGLE= 2.1354 SC_DIHED = 4.0235 - SC_14NB= 0.0606 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 222000 TIME(PS) = 464.000 TEMP(K) = 297.28 PRESS = 0.0 - Etot = -15603.3398 EKtot = 3508.7446 EPtot = -19112.0844 - BOND = 30.7379 ANGLE = 14.1577 DIHED = 21.7517 - 1-4 NB = 16.5024 1-4 EEL = -638.1619 VDWAALS = 2819.8941 - EELEC = -21376.9662 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60148.6019 - Density = 0.9869 - DV/DL = -0.7185 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 222000 TIME(PS) = 464.000 TEMP(K) = 297.23 PRESS = 0.0 - Etot = -15597.6847 EKtot = 3514.3997 EPtot = -19112.0844 - BOND = 30.7379 ANGLE = 14.1577 DIHED = 21.7517 - 1-4 NB = 16.5024 1-4 EEL = -638.1619 VDWAALS = 2819.8941 - EELEC = -21376.9662 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60148.6019 - Density = 0.9881 - DV/DL = -0.7185 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 319.00 - SC_Etot= 6.6562 SC_EKtot= 6.6562 SC_EPtot = 0.0000 - SC_BOND= 3.3698 SC_ANGLE= 3.3905 SC_DIHED = 2.9270 - SC_14NB= 0.0500 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 223000 TIME(PS) = 466.000 TEMP(K) = 295.34 PRESS = 0.0 - Etot = -15586.1870 EKtot = 3485.9114 EPtot = -19072.0983 - BOND = 34.1264 ANGLE = 27.9416 DIHED = 16.9952 - 1-4 NB = 13.1203 1-4 EEL = -633.7235 VDWAALS = 2848.2537 - EELEC = -21378.8121 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59942.8714 - Density = 0.9903 - DV/DL = -2.4038 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 223000 TIME(PS) = 466.000 TEMP(K) = 295.47 PRESS = 0.0 - Etot = -15578.4787 EKtot = 3493.6196 EPtot = -19072.0983 - BOND = 34.1264 ANGLE = 27.9416 DIHED = 16.9952 - 1-4 NB = 13.1203 1-4 EEL = -633.7235 VDWAALS = 2848.2537 - EELEC = -21378.8121 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59942.8714 - Density = 0.9915 - DV/DL = -2.4038 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 389.28 - SC_Etot= 8.1224 SC_EKtot= 8.1224 SC_EPtot = 0.0000 - SC_BOND= 4.1216 SC_ANGLE= 2.2653 SC_DIHED = 2.8553 - SC_14NB= 0.4649 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 224000 TIME(PS) = 468.000 TEMP(K) = 294.79 PRESS = 0.0 - Etot = -15563.9882 EKtot = 3479.3633 EPtot = -19043.3515 - BOND = 31.5404 ANGLE = 20.8394 DIHED = 16.3990 - 1-4 NB = 14.9843 1-4 EEL = -640.1463 VDWAALS = 2773.4699 - EELEC = -21260.4381 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60038.4857 - Density = 0.9887 - DV/DL = -0.0026 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 224000 TIME(PS) = 468.000 TEMP(K) = 295.14 PRESS = 0.0 - Etot = -15553.6469 EKtot = 3489.7046 EPtot = -19043.3515 - BOND = 31.5404 ANGLE = 20.8394 DIHED = 16.3990 - 1-4 NB = 14.9843 1-4 EEL = -640.1463 VDWAALS = 2773.4699 - EELEC = -21260.4381 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60038.4857 - Density = 0.9899 - DV/DL = -0.0026 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 502.57 - SC_Etot= 10.4863 SC_EKtot= 10.4863 SC_EPtot = 0.0000 - SC_BOND= 3.0206 SC_ANGLE= 1.0572 SC_DIHED = 3.3043 - SC_14NB= 0.2860 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 225000 TIME(PS) = 470.000 TEMP(K) = 287.55 PRESS = 0.0 - Etot = -15510.0182 EKtot = 3393.9316 EPtot = -18903.9498 - BOND = 33.9870 ANGLE = 16.9994 DIHED = 15.6231 - 1-4 NB = 14.9202 1-4 EEL = -644.5915 VDWAALS = 2743.3572 - EELEC = -21084.2454 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60067.6053 - Density = 0.9882 - DV/DL = 6.6370 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 225000 TIME(PS) = 470.000 TEMP(K) = 287.47 PRESS = 0.0 - Etot = -15504.9764 EKtot = 3398.9734 EPtot = -18903.9498 - BOND = 33.9870 ANGLE = 16.9994 DIHED = 15.6231 - 1-4 NB = 14.9202 1-4 EEL = -644.5915 VDWAALS = 2743.3572 - EELEC = -21084.2454 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60067.6053 - Density = 0.9894 - DV/DL = 6.6370 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 320.06 - SC_Etot= 6.6782 SC_EKtot= 6.6782 SC_EPtot = 0.0000 - SC_BOND= 7.2294 SC_ANGLE= 2.6746 SC_DIHED = 4.3535 - SC_14NB= 0.2886 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 226000 TIME(PS) = 472.000 TEMP(K) = 300.60 PRESS = 0.0 - Etot = -15435.1733 EKtot = 3548.0002 EPtot = -18983.1735 - BOND = 30.2705 ANGLE = 20.1315 DIHED = 20.4307 - 1-4 NB = 12.6530 1-4 EEL = -638.0116 VDWAALS = 2908.8195 - EELEC = -21337.4672 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59712.8145 - Density = 0.9941 - DV/DL = 3.8024 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 226000 TIME(PS) = 472.000 TEMP(K) = 300.79 PRESS = 0.0 - Etot = -15426.6718 EKtot = 3556.5017 EPtot = -18983.1735 - BOND = 30.2705 ANGLE = 20.1315 DIHED = 20.4307 - 1-4 NB = 12.6530 1-4 EEL = -638.0116 VDWAALS = 2908.8195 - EELEC = -21337.4672 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59712.8145 - Density = 0.9953 - DV/DL = 3.8024 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 412.01 - SC_Etot= 8.5967 SC_EKtot= 8.5967 SC_EPtot = 0.0000 - SC_BOND= 2.5425 SC_ANGLE= 1.7468 SC_DIHED = 5.5549 - SC_14NB= 0.7732 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 227000 TIME(PS) = 474.000 TEMP(K) = 297.17 PRESS = 0.0 - Etot = -15458.8010 EKtot = 3507.4907 EPtot = -18966.2917 - BOND = 34.5199 ANGLE = 23.4075 DIHED = 17.5295 - 1-4 NB = 14.3615 1-4 EEL = -639.5836 VDWAALS = 2835.1257 - EELEC = -21251.6522 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60156.3632 - Density = 0.9868 - DV/DL = 15.7428 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 227000 TIME(PS) = 474.000 TEMP(K) = 297.37 PRESS = 0.0 - Etot = -15450.3059 EKtot = 3515.9858 EPtot = -18966.2917 - BOND = 34.5199 ANGLE = 23.4075 DIHED = 17.5295 - 1-4 NB = 14.3615 1-4 EEL = -639.5836 VDWAALS = 2835.1257 - EELEC = -21251.6522 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60156.3632 - Density = 0.9880 - DV/DL = 15.7428 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 421.46 - SC_Etot= 8.7940 SC_EKtot= 8.7940 SC_EPtot = 0.0000 - SC_BOND= 0.8220 SC_ANGLE= 1.4811 SC_DIHED = 3.9149 - SC_14NB= 0.4827 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 228000 TIME(PS) = 476.000 TEMP(K) = 298.90 PRESS = 0.0 - Etot = -15371.7268 EKtot = 3527.8760 EPtot = -18899.6028 - BOND = 31.3618 ANGLE = 22.7893 DIHED = 20.4665 - 1-4 NB = 15.4686 1-4 EEL = -637.9974 VDWAALS = 2772.2495 - EELEC = -21123.9411 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60382.7256 - Density = 0.9831 - DV/DL = 1.1373 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 228000 TIME(PS) = 476.000 TEMP(K) = 298.89 PRESS = 0.0 - Etot = -15365.5461 EKtot = 3534.0566 EPtot = -18899.6028 - BOND = 31.3618 ANGLE = 22.7893 DIHED = 20.4665 - 1-4 NB = 15.4686 1-4 EEL = -637.9974 VDWAALS = 2772.2495 - EELEC = -21123.9411 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60382.7256 - Density = 0.9843 - DV/DL = 1.1373 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 337.55 - SC_Etot= 7.0432 SC_EKtot= 7.0432 SC_EPtot = 0.0000 - SC_BOND= 1.1800 SC_ANGLE= 2.5393 SC_DIHED = 3.8535 - SC_14NB= 0.4604 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 229000 TIME(PS) = 478.000 TEMP(K) = 307.79 PRESS = 0.0 - Etot = -15332.5712 EKtot = 3632.8018 EPtot = -18965.3729 - BOND = 30.9945 ANGLE = 22.4491 DIHED = 18.0080 - 1-4 NB = 14.2481 1-4 EEL = -644.9385 VDWAALS = 2696.1200 - EELEC = -21102.2540 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60407.4766 - Density = 0.9827 - DV/DL = -1.4457 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 229000 TIME(PS) = 478.000 TEMP(K) = 307.68 PRESS = 0.0 - Etot = -15327.4266 EKtot = 3637.9463 EPtot = -18965.3729 - BOND = 30.9945 ANGLE = 22.4491 DIHED = 18.0080 - 1-4 NB = 14.2481 1-4 EEL = -644.9385 VDWAALS = 2696.1200 - EELEC = -21102.2540 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60407.4766 - Density = 0.9839 - DV/DL = -1.4457 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 259.97 - SC_Etot= 5.4244 SC_EKtot= 5.4244 SC_EPtot = 0.0000 - SC_BOND= 4.7249 SC_ANGLE= 2.9333 SC_DIHED = 2.7557 - SC_14NB= 1.0606 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 230000 TIME(PS) = 480.000 TEMP(K) = 301.59 PRESS = 0.0 - Etot = -15503.9316 EKtot = 3559.6758 EPtot = -19063.6074 - BOND = 29.3180 ANGLE = 17.6093 DIHED = 15.7293 - 1-4 NB = 14.4859 1-4 EEL = -634.9287 VDWAALS = 2667.6772 - EELEC = -21173.4985 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60484.2371 - Density = 0.9814 - DV/DL = 3.9814 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 230000 TIME(PS) = 480.000 TEMP(K) = 301.23 PRESS = 0.0 - Etot = -15501.9861 EKtot = 3561.6213 EPtot = -19063.6074 - BOND = 29.3180 ANGLE = 17.6093 DIHED = 15.7293 - 1-4 NB = 14.4859 1-4 EEL = -634.9287 VDWAALS = 2667.6772 - EELEC = -21173.4985 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60484.2371 - Density = 0.9826 - DV/DL = 3.9814 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 225.32 - SC_Etot= 4.7014 SC_EKtot= 4.7014 SC_EPtot = 0.0000 - SC_BOND= 2.5990 SC_ANGLE= 1.9323 SC_DIHED = 3.6756 - SC_14NB= 0.6501 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 231000 TIME(PS) = 482.000 TEMP(K) = 301.81 PRESS = 0.0 - Etot = -15461.0438 EKtot = 3562.2444 EPtot = -19023.2882 - BOND = 36.0793 ANGLE = 19.0945 DIHED = 16.2052 - 1-4 NB = 16.8633 1-4 EEL = -643.9763 VDWAALS = 2913.0322 - EELEC = -21380.5864 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.4613 - Density = 0.9833 - DV/DL = 0.3376 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 231000 TIME(PS) = 482.000 TEMP(K) = 301.68 PRESS = 0.0 - Etot = -15456.2689 EKtot = 3567.0193 EPtot = -19023.2882 - BOND = 36.0793 ANGLE = 19.0945 DIHED = 16.2052 - 1-4 NB = 16.8633 1-4 EEL = -643.9763 VDWAALS = 2913.0322 - EELEC = -21380.5864 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.4613 - Density = 0.9845 - DV/DL = 0.3376 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 230.07 - SC_Etot= 4.8006 SC_EKtot= 4.8006 SC_EPtot = 0.0000 - SC_BOND= 1.7707 SC_ANGLE= 1.9201 SC_DIHED = 3.3745 - SC_14NB= 0.3460 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 232000 TIME(PS) = 484.000 TEMP(K) = 305.58 PRESS = 0.0 - Etot = -15308.4942 EKtot = 3606.6882 EPtot = -18915.1824 - BOND = 31.0718 ANGLE = 23.2814 DIHED = 17.6390 - 1-4 NB = 14.8397 1-4 EEL = -642.3729 VDWAALS = 2744.7679 - EELEC = -21104.4093 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59949.5192 - Density = 0.9902 - DV/DL = 1.2436 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 232000 TIME(PS) = 484.000 TEMP(K) = 305.24 PRESS = 0.0 - Etot = -15306.0982 EKtot = 3609.0842 EPtot = -18915.1824 - BOND = 31.0718 ANGLE = 23.2814 DIHED = 17.6390 - 1-4 NB = 14.8397 1-4 EEL = -642.3729 VDWAALS = 2744.7679 - EELEC = -21104.4093 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59949.5192 - Density = 0.9914 - DV/DL = 1.2436 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 139.92 - SC_Etot= 2.9196 SC_EKtot= 2.9196 SC_EPtot = 0.0000 - SC_BOND= 5.2083 SC_ANGLE= 2.2215 SC_DIHED = 3.5002 - SC_14NB= 0.9239 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 233000 TIME(PS) = 486.000 TEMP(K) = 298.18 PRESS = 0.0 - Etot = -15499.1375 EKtot = 3519.3979 EPtot = -19018.5354 - BOND = 38.8832 ANGLE = 17.1514 DIHED = 14.3621 - 1-4 NB = 17.3104 1-4 EEL = -650.9094 VDWAALS = 2785.8974 - EELEC = -21241.2305 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60217.4408 - Density = 0.9858 - DV/DL = 5.2417 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 233000 TIME(PS) = 486.000 TEMP(K) = 298.28 PRESS = 0.0 - Etot = -15491.7915 EKtot = 3526.7439 EPtot = -19018.5354 - BOND = 38.8832 ANGLE = 17.1514 DIHED = 14.3621 - 1-4 NB = 17.3104 1-4 EEL = -650.9094 VDWAALS = 2785.8974 - EELEC = -21241.2305 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60217.4408 - Density = 0.9870 - DV/DL = 5.2417 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 387.31 - SC_Etot= 8.0815 SC_EKtot= 8.0815 SC_EPtot = 0.0000 - SC_BOND= 4.9106 SC_ANGLE= 3.4085 SC_DIHED = 4.6994 - SC_14NB= 0.7787 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 234000 TIME(PS) = 488.000 TEMP(K) = 299.60 PRESS = 0.0 - Etot = -15394.7652 EKtot = 3536.1055 EPtot = -18930.8707 - BOND = 40.1997 ANGLE = 21.7577 DIHED = 15.7143 - 1-4 NB = 16.8350 1-4 EEL = -643.2701 VDWAALS = 2732.9691 - EELEC = -21115.0765 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61071.3155 - Density = 0.9720 - DV/DL = -5.6757 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 234000 TIME(PS) = 488.000 TEMP(K) = 299.44 PRESS = 0.0 - Etot = -15390.3267 EKtot = 3540.5439 EPtot = -18930.8707 - BOND = 40.1997 ANGLE = 21.7577 DIHED = 15.7143 - 1-4 NB = 16.8350 1-4 EEL = -643.2701 VDWAALS = 2732.9691 - EELEC = -21115.0765 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61071.3155 - Density = 0.9732 - DV/DL = -5.6757 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 313.65 - SC_Etot= 6.5444 SC_EKtot= 6.5444 SC_EPtot = 0.0000 - SC_BOND= 3.3852 SC_ANGLE= 2.3273 SC_DIHED = 3.0756 - SC_14NB= 0.6479 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 235000 TIME(PS) = 490.000 TEMP(K) = 302.84 PRESS = 0.0 - Etot = -15395.6681 EKtot = 3574.4119 EPtot = -18970.0800 - BOND = 39.8438 ANGLE = 18.7172 DIHED = 17.9714 - 1-4 NB = 14.0983 1-4 EEL = -643.3058 VDWAALS = 2734.3713 - EELEC = -21151.7761 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60382.7240 - Density = 0.9831 - DV/DL = 1.0358 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 235000 TIME(PS) = 490.000 TEMP(K) = 302.85 PRESS = 0.0 - Etot = -15389.2050 EKtot = 3580.8750 EPtot = -18970.0800 - BOND = 39.8438 ANGLE = 18.7172 DIHED = 17.9714 - 1-4 NB = 14.0983 1-4 EEL = -643.3058 VDWAALS = 2734.3713 - EELEC = -21151.7761 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60382.7240 - Density = 0.9843 - DV/DL = 1.0358 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 321.85 - SC_Etot= 6.7156 SC_EKtot= 6.7156 SC_EPtot = 0.0000 - SC_BOND= 1.9587 SC_ANGLE= 1.9323 SC_DIHED = 5.3605 - SC_14NB= 0.6026 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 236000 TIME(PS) = 492.000 TEMP(K) = 296.25 PRESS = 0.0 - Etot = -15606.6312 EKtot = 3496.6523 EPtot = -19103.2836 - BOND = 34.2172 ANGLE = 26.3819 DIHED = 12.8336 - 1-4 NB = 14.5905 1-4 EEL = -636.3793 VDWAALS = 2884.8968 - EELEC = -21439.8243 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60151.5119 - Density = 0.9868 - DV/DL = -5.2234 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 236000 TIME(PS) = 492.000 TEMP(K) = 296.35 PRESS = 0.0 - Etot = -15599.2889 EKtot = 3503.9946 EPtot = -19103.2836 - BOND = 34.2172 ANGLE = 26.3819 DIHED = 12.8336 - 1-4 NB = 14.5905 1-4 EEL = -636.3793 VDWAALS = 2884.8968 - EELEC = -21439.8243 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60151.5119 - Density = 0.9881 - DV/DL = -5.2234 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 353.56 - SC_Etot= 7.3773 SC_EKtot= 7.3773 SC_EPtot = 0.0000 - SC_BOND= 3.1387 SC_ANGLE= 1.3577 SC_DIHED = 3.7231 - SC_14NB= 0.7721 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 237000 TIME(PS) = 494.000 TEMP(K) = 297.81 PRESS = 0.0 - Etot = -15406.1021 EKtot = 3515.0786 EPtot = -18921.1807 - BOND = 37.4346 ANGLE = 21.6210 DIHED = 17.6991 - 1-4 NB = 14.8028 1-4 EEL = -639.0834 VDWAALS = 2649.6072 - EELEC = -21023.2621 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60490.6657 - Density = 0.9813 - DV/DL = 2.7364 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 237000 TIME(PS) = 494.000 TEMP(K) = 297.89 PRESS = 0.0 - Etot = -15398.9849 EKtot = 3522.1958 EPtot = -18921.1807 - BOND = 37.4346 ANGLE = 21.6210 DIHED = 17.6991 - 1-4 NB = 14.8028 1-4 EEL = -639.0834 VDWAALS = 2649.6072 - EELEC = -21023.2621 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60490.6657 - Density = 0.9825 - DV/DL = 2.7364 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 357.46 - SC_Etot= 7.4587 SC_EKtot= 7.4587 SC_EPtot = 0.0000 - SC_BOND= 6.0867 SC_ANGLE= 4.7340 SC_DIHED = 2.9275 - SC_14NB= 0.2529 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 238000 TIME(PS) = 496.000 TEMP(K) = 299.76 PRESS = 0.0 - Etot = -15414.9670 EKtot = 3538.0947 EPtot = -18953.0617 - BOND = 30.2265 ANGLE = 24.0077 DIHED = 24.0654 - 1-4 NB = 15.6002 1-4 EEL = -646.3500 VDWAALS = 2797.6327 - EELEC = -21198.2443 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59949.9057 - Density = 0.9902 - DV/DL = -4.2731 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 238000 TIME(PS) = 496.000 TEMP(K) = 299.92 PRESS = 0.0 - Etot = -15406.8806 EKtot = 3546.1812 EPtot = -18953.0617 - BOND = 30.2265 ANGLE = 24.0077 DIHED = 24.0654 - 1-4 NB = 15.6002 1-4 EEL = -646.3500 VDWAALS = 2797.6327 - EELEC = -21198.2443 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59949.9057 - Density = 0.9914 - DV/DL = -4.2731 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 438.61 - SC_Etot= 9.1518 SC_EKtot= 9.1518 SC_EPtot = 0.0000 - SC_BOND= 1.6039 SC_ANGLE= 1.5459 SC_DIHED = 5.6381 - SC_14NB= 0.7520 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 239000 TIME(PS) = 498.000 TEMP(K) = 298.40 PRESS = 0.0 - Etot = -15531.8785 EKtot = 3522.0459 EPtot = -19053.9244 - BOND = 38.6454 ANGLE = 19.4938 DIHED = 21.6657 - 1-4 NB = 15.2522 1-4 EEL = -642.7566 VDWAALS = 2862.3996 - EELEC = -21368.6245 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60090.3778 - Density = 0.9878 - DV/DL = -16.7334 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 239000 TIME(PS) = 498.000 TEMP(K) = 298.39 PRESS = 0.0 - Etot = -15525.7681 EKtot = 3528.1562 EPtot = -19053.9244 - BOND = 38.6454 ANGLE = 19.4938 DIHED = 21.6657 - 1-4 NB = 15.2522 1-4 EEL = -642.7566 VDWAALS = 2862.3996 - EELEC = -21368.6245 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60090.3778 - Density = 0.9891 - DV/DL = -16.7334 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 320.30 - SC_Etot= 6.6831 SC_EKtot= 6.6831 SC_EPtot = 0.0000 - SC_BOND= 2.9937 SC_ANGLE= 1.6074 SC_DIHED = 4.2466 - SC_14NB= 0.5204 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 240000 TIME(PS) = 500.000 TEMP(K) = 296.86 PRESS = 0.0 - Etot = -15569.6497 EKtot = 3503.7751 EPtot = -19073.4248 - BOND = 31.4257 ANGLE = 20.7779 DIHED = 11.6442 - 1-4 NB = 14.5796 1-4 EEL = -637.0127 VDWAALS = 2764.3421 - EELEC = -21279.1817 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60279.8303 - Density = 0.9847 - DV/DL = -8.5032 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 240000 TIME(PS) = 500.000 TEMP(K) = 296.91 PRESS = 0.0 - Etot = -15562.8399 EKtot = 3510.5850 EPtot = -19073.4248 - BOND = 31.4257 ANGLE = 20.7779 DIHED = 11.6442 - 1-4 NB = 14.5796 1-4 EEL = -637.0127 VDWAALS = 2764.3421 - EELEC = -21279.1817 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60279.8303 - Density = 0.9859 - DV/DL = -8.5032 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 341.28 - SC_Etot= 7.1210 SC_EKtot= 7.1210 SC_EPtot = 0.0000 - SC_BOND= 1.8144 SC_ANGLE= 1.6737 SC_DIHED = 4.4653 - SC_14NB= 0.2187 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 241000 TIME(PS) = 502.000 TEMP(K) = 295.37 PRESS = 0.0 - Etot = -15571.3636 EKtot = 3486.2065 EPtot = -19057.5702 - BOND = 31.1179 ANGLE = 18.3104 DIHED = 14.6277 - 1-4 NB = 15.1353 1-4 EEL = -645.4250 VDWAALS = 2868.5222 - EELEC = -21359.8586 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59953.0864 - Density = 0.9901 - DV/DL = 13.8330 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 241000 TIME(PS) = 502.000 TEMP(K) = 295.10 PRESS = 0.0 - Etot = -15568.3328 EKtot = 3489.2373 EPtot = -19057.5702 - BOND = 31.1179 ANGLE = 18.3104 DIHED = 14.6277 - 1-4 NB = 15.1353 1-4 EEL = -645.4250 VDWAALS = 2868.5222 - EELEC = -21359.8586 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59953.0864 - Density = 0.9913 - DV/DL = 13.8330 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 186.87 - SC_Etot= 3.8991 SC_EKtot= 3.8991 SC_EPtot = 0.0000 - SC_BOND= 2.6055 SC_ANGLE= 2.0841 SC_DIHED = 4.6163 - SC_14NB= 0.2929 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 242000 TIME(PS) = 504.000 TEMP(K) = 297.03 PRESS = 0.0 - Etot = -15467.3901 EKtot = 3505.8760 EPtot = -18973.2661 - BOND = 29.9075 ANGLE = 21.6799 DIHED = 19.5458 - 1-4 NB = 13.7759 1-4 EEL = -631.2171 VDWAALS = 2756.6665 - EELEC = -21183.6246 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60055.4681 - Density = 0.9884 - DV/DL = -9.3323 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 242000 TIME(PS) = 504.000 TEMP(K) = 297.17 PRESS = 0.0 - Etot = -15459.5964 EKtot = 3513.6697 EPtot = -18973.2661 - BOND = 29.9075 ANGLE = 21.6799 DIHED = 19.5458 - 1-4 NB = 13.7759 1-4 EEL = -631.2171 VDWAALS = 2756.6665 - EELEC = -21183.6246 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60055.4681 - Density = 0.9896 - DV/DL = -9.3323 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 390.67 - SC_Etot= 8.1516 SC_EKtot= 8.1516 SC_EPtot = 0.0000 - SC_BOND= 1.5073 SC_ANGLE= 1.4554 SC_DIHED = 3.0213 - SC_14NB= 0.9403 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 243000 TIME(PS) = 506.000 TEMP(K) = 293.96 PRESS = 0.0 - Etot = -15565.3979 EKtot = 3469.6055 EPtot = -19035.0033 - BOND = 29.2354 ANGLE = 19.8917 DIHED = 16.6255 - 1-4 NB = 16.6596 1-4 EEL = -645.0904 VDWAALS = 2793.7400 - EELEC = -21266.0650 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60062.9015 - Density = 0.9883 - DV/DL = 2.5937 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 243000 TIME(PS) = 506.000 TEMP(K) = 293.99 PRESS = 0.0 - Etot = -15558.8861 EKtot = 3476.1172 EPtot = -19035.0033 - BOND = 29.2354 ANGLE = 19.8917 DIHED = 16.6255 - 1-4 NB = 16.6596 1-4 EEL = -645.0904 VDWAALS = 2793.7400 - EELEC = -21266.0650 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60062.9015 - Density = 0.9895 - DV/DL = 2.5937 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 347.25 - SC_Etot= 7.2455 SC_EKtot= 7.2455 SC_EPtot = 0.0000 - SC_BOND= 4.1124 SC_ANGLE= 2.7940 SC_DIHED = 4.5292 - SC_14NB= 0.3540 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 244000 TIME(PS) = 508.000 TEMP(K) = 298.92 PRESS = 0.0 - Etot = -15505.2045 EKtot = 3528.0952 EPtot = -19033.2997 - BOND = 35.5609 ANGLE = 24.9073 DIHED = 23.5425 - 1-4 NB = 14.4756 1-4 EEL = -635.4088 VDWAALS = 2825.8046 - EELEC = -21322.1818 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60034.3065 - Density = 0.9888 - DV/DL = 14.8404 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 244000 TIME(PS) = 508.000 TEMP(K) = 298.93 PRESS = 0.0 - Etot = -15498.7604 EKtot = 3534.5393 EPtot = -19033.2997 - BOND = 35.5609 ANGLE = 24.9073 DIHED = 23.5425 - 1-4 NB = 14.4756 1-4 EEL = -635.4088 VDWAALS = 2825.8046 - EELEC = -21322.1818 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60034.3065 - Density = 0.9900 - DV/DL = 14.8404 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 336.85 - SC_Etot= 7.0286 SC_EKtot= 7.0286 SC_EPtot = 0.0000 - SC_BOND= 5.9173 SC_ANGLE= 2.5914 SC_DIHED = 3.0476 - SC_14NB= 0.5285 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 245000 TIME(PS) = 510.000 TEMP(K) = 299.69 PRESS = 0.0 - Etot = -15534.8287 EKtot = 3537.2263 EPtot = -19072.0550 - BOND = 30.4518 ANGLE = 20.1569 DIHED = 16.9441 - 1-4 NB = 16.7618 1-4 EEL = -644.6814 VDWAALS = 2871.3848 - EELEC = -21383.0730 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59685.6098 - Density = 0.9945 - DV/DL = 9.9456 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 245000 TIME(PS) = 510.000 TEMP(K) = 299.70 PRESS = 0.0 - Etot = -15528.5076 EKtot = 3543.5474 EPtot = -19072.0550 - BOND = 30.4518 ANGLE = 20.1569 DIHED = 16.9441 - 1-4 NB = 16.7618 1-4 EEL = -644.6814 VDWAALS = 2871.3848 - EELEC = -21383.0730 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59685.6098 - Density = 0.9958 - DV/DL = 9.9456 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 339.56 - SC_Etot= 7.0852 SC_EKtot= 7.0852 SC_EPtot = 0.0000 - SC_BOND= 1.4270 SC_ANGLE= 0.9536 SC_DIHED = 3.6081 - SC_14NB= 0.5337 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 246000 TIME(PS) = 512.000 TEMP(K) = 302.42 PRESS = 0.0 - Etot = -15492.0489 EKtot = 3569.4348 EPtot = -19061.4837 - BOND = 30.5958 ANGLE = 20.5988 DIHED = 18.4216 - 1-4 NB = 13.7493 1-4 EEL = -638.2574 VDWAALS = 2846.5773 - EELEC = -21353.1693 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60406.9314 - Density = 0.9827 - DV/DL = 2.9662 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 246000 TIME(PS) = 512.000 TEMP(K) = 302.24 PRESS = 0.0 - Etot = -15487.8285 EKtot = 3573.6553 EPtot = -19061.4837 - BOND = 30.5958 ANGLE = 20.5988 DIHED = 18.4216 - 1-4 NB = 13.7493 1-4 EEL = -638.2574 VDWAALS = 2846.5773 - EELEC = -21353.1693 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60406.9314 - Density = 0.9839 - DV/DL = 2.9662 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 215.76 - SC_Etot= 4.5020 SC_EKtot= 4.5020 SC_EPtot = 0.0000 - SC_BOND= 4.4165 SC_ANGLE= 3.6386 SC_DIHED = 3.5510 - SC_14NB= 0.2986 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 247000 TIME(PS) = 514.000 TEMP(K) = 292.48 PRESS = 0.0 - Etot = -15587.5527 EKtot = 3452.1211 EPtot = -19039.6738 - BOND = 42.4323 ANGLE = 21.4269 DIHED = 17.3729 - 1-4 NB = 14.4387 1-4 EEL = -639.8435 VDWAALS = 2769.6091 - EELEC = -21265.1103 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60530.3046 - Density = 0.9807 - DV/DL = 9.7485 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 247000 TIME(PS) = 514.000 TEMP(K) = 292.63 PRESS = 0.0 - Etot = -15579.6518 EKtot = 3460.0220 EPtot = -19039.6738 - BOND = 42.4323 ANGLE = 21.4269 DIHED = 17.3729 - 1-4 NB = 14.4387 1-4 EEL = -639.8435 VDWAALS = 2769.6091 - EELEC = -21265.1103 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60530.3046 - Density = 0.9819 - DV/DL = 9.7485 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 399.91 - SC_Etot= 8.3444 SC_EKtot= 8.3444 SC_EPtot = 0.0000 - SC_BOND= 3.7153 SC_ANGLE= 4.6095 SC_DIHED = 4.1833 - SC_14NB= 0.0015 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 248000 TIME(PS) = 516.000 TEMP(K) = 295.77 PRESS = 0.0 - Etot = -15536.5730 EKtot = 3490.9578 EPtot = -19027.5307 - BOND = 28.6643 ANGLE = 16.7371 DIHED = 24.0011 - 1-4 NB = 14.6360 1-4 EEL = -643.0056 VDWAALS = 2803.3486 - EELEC = -21271.9123 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60560.3438 - Density = 0.9802 - DV/DL = 4.9124 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 248000 TIME(PS) = 516.000 TEMP(K) = 295.76 PRESS = 0.0 - Etot = -15530.5364 EKtot = 3496.9944 EPtot = -19027.5307 - BOND = 28.6643 ANGLE = 16.7371 DIHED = 24.0011 - 1-4 NB = 14.6360 1-4 EEL = -643.0056 VDWAALS = 2803.3486 - EELEC = -21271.9123 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60560.3438 - Density = 0.9814 - DV/DL = 4.9124 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 312.83 - SC_Etot= 6.5274 SC_EKtot= 6.5274 SC_EPtot = 0.0000 - SC_BOND= 3.4557 SC_ANGLE= 2.0474 SC_DIHED = 4.5248 - SC_14NB= 0.2997 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 249000 TIME(PS) = 518.000 TEMP(K) = 299.27 PRESS = 0.0 - Etot = -15496.9845 EKtot = 3532.2937 EPtot = -19029.2782 - BOND = 35.5261 ANGLE = 14.6199 DIHED = 16.4077 - 1-4 NB = 18.0163 1-4 EEL = -645.1494 VDWAALS = 2862.9705 - EELEC = -21331.6693 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60451.0094 - Density = 0.9819 - DV/DL = -3.5294 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 249000 TIME(PS) = 518.000 TEMP(K) = 299.20 PRESS = 0.0 - Etot = -15491.6290 EKtot = 3537.6492 EPtot = -19029.2782 - BOND = 35.5261 ANGLE = 14.6199 DIHED = 16.4077 - 1-4 NB = 18.0163 1-4 EEL = -645.1494 VDWAALS = 2862.9705 - EELEC = -21331.6693 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60451.0094 - Density = 0.9832 - DV/DL = -3.5294 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 288.72 - SC_Etot= 6.0244 SC_EKtot= 6.0244 SC_EPtot = 0.0000 - SC_BOND= 0.9623 SC_ANGLE= 1.7774 SC_DIHED = 4.8010 - SC_14NB= 0.4479 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 297.70 PRESS = 0.0 - Etot = -15425.6809 EKtot = 3513.7837 EPtot = -18939.4645 - BOND = 34.9527 ANGLE = 15.4630 DIHED = 21.8622 - 1-4 NB = 15.4816 1-4 EEL = -645.9172 VDWAALS = 2797.3240 - EELEC = -21178.6309 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60416.0435 - Density = 0.9825 - DV/DL = 32.6000 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 297.44 PRESS = 0.0 - Etot = -15422.5817 EKtot = 3516.8828 EPtot = -18939.4645 - BOND = 34.9527 ANGLE = 15.4630 DIHED = 21.8622 - 1-4 NB = 15.4816 1-4 EEL = -645.9172 VDWAALS = 2797.3240 - EELEC = -21178.6309 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60416.0435 - Density = 0.9837 - DV/DL = 32.6000 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 169.63 - SC_Etot= 3.5394 SC_EKtot= 3.5394 SC_EPtot = 0.0000 - SC_BOND= 2.2476 SC_ANGLE= 2.2068 SC_DIHED = 3.1423 - SC_14NB= 0.2762 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 298.36 PRESS = 0.0 - Etot = -15497.8325 EKtot = 3521.5533 EPtot = -19019.3858 - BOND = 32.0625 ANGLE = 20.2016 DIHED = 17.8462 - 1-4 NB = 15.3786 1-4 EEL = -640.1220 VDWAALS = 2785.6510 - EELEC = -21250.4036 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60077.2468 - Density = 0.9881 - DV/DL = 1.6406 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.94 PRESS = 0.0 - Etot = 88.2781 EKtot = 46.5531 EPtot = 71.2873 - BOND = 3.8457 ANGLE = 3.5162 DIHED = 3.3107 - 1-4 NB = 1.4349 1-4 EEL = 4.2644 VDWAALS = 69.2503 - EELEC = 113.8485 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 359.8263 - Density = 0.0059 - DV/DL = 9.8262 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 298.31 PRESS = 0.0 - Etot = -15492.2484 EKtot = 3527.1374 EPtot = -19019.3858 - BOND = 32.0625 ANGLE = 20.2016 DIHED = 17.8462 - 1-4 NB = 15.3786 1-4 EEL = -640.1220 VDWAALS = 2785.6510 - EELEC = -21250.4036 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60077.2468 - Density = 0.9893 - DV/DL = 1.6406 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 303.78 - SC_Etot= 16.5871 SC_EKtot= 6.3386 SC_EPtot = 10.2485 - SC_BOND= 2.9659 SC_ANGLE= 2.8502 SC_DIHED = 4.0163 - SC_14NB= 0.5180 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.93 PRESS = 0.0 - Etot = 88.1956 EKtot = 46.5001 EPtot = 71.2873 - BOND = 3.8457 ANGLE = 3.5162 DIHED = 3.3107 - 1-4 NB = 1.4349 1-4 EEL = 4.2644 VDWAALS = 69.2503 - EELEC = 113.8485 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 359.8263 - Density = 0.0059 - DV/DL = 9.8262 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 94.62 - SC_Etot= 3.2642 SC_EKtot= 1.9743 SC_EPtot = 2.5614 - SC_BOND= 1.6574 SC_ANGLE= 1.2493 SC_DIHED = 0.9853 - SC_14NB= 0.2802 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.93 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 1.6172 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3358 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 1.6172 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 251000 TIME(PS) = 522.000 TEMP(K) = 301.58 PRESS = 0.0 - Etot = -15361.5431 EKtot = 3559.5562 EPtot = -18921.0993 - BOND = 36.8711 ANGLE = 26.4203 DIHED = 15.4563 - 1-4 NB = 12.9477 1-4 EEL = -634.5002 VDWAALS = 2731.1033 - EELEC = -21109.3977 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60235.3853 - Density = 0.9855 - DV/DL = -1.4390 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 251000 TIME(PS) = 522.000 TEMP(K) = 301.43 PRESS = 0.0 - Etot = -15357.0314 EKtot = 3564.0679 EPtot = -18921.0993 - BOND = 36.8711 ANGLE = 26.4203 DIHED = 15.4563 - 1-4 NB = 12.9477 1-4 EEL = -634.5002 VDWAALS = 2731.1033 - EELEC = -21109.3977 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60235.3853 - Density = 0.9867 - DV/DL = -1.4390 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 226.89 - SC_Etot= 4.7341 SC_EKtot= 4.7341 SC_EPtot = 0.0000 - SC_BOND= 1.9569 SC_ANGLE= 2.3236 SC_DIHED = 3.1972 - SC_14NB= 0.2596 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 252000 TIME(PS) = 524.000 TEMP(K) = 293.61 PRESS = 0.0 - Etot = -15421.8570 EKtot = 3465.5022 EPtot = -18887.3592 - BOND = 31.9148 ANGLE = 20.6901 DIHED = 14.7665 - 1-4 NB = 14.9384 1-4 EEL = -638.9292 VDWAALS = 2857.7610 - EELEC = -21188.5007 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59715.2818 - Density = 0.9940 - DV/DL = -3.9856 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 252000 TIME(PS) = 524.000 TEMP(K) = 293.52 PRESS = 0.0 - Etot = -15416.8528 EKtot = 3470.5063 EPtot = -18887.3592 - BOND = 31.9148 ANGLE = 20.6901 DIHED = 14.7665 - 1-4 NB = 14.9384 1-4 EEL = -638.9292 VDWAALS = 2857.7610 - EELEC = -21188.5007 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59715.2818 - Density = 0.9953 - DV/DL = -3.9856 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 253.20 - SC_Etot= 5.2831 SC_EKtot= 5.2831 SC_EPtot = 0.0000 - SC_BOND= 0.9944 SC_ANGLE= 2.9709 SC_DIHED = 4.0155 - SC_14NB= 0.3832 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 253000 TIME(PS) = 526.000 TEMP(K) = 296.96 PRESS = 0.0 - Etot = -15570.6676 EKtot = 3504.9387 EPtot = -19075.6063 - BOND = 33.5187 ANGLE = 17.1839 DIHED = 20.2790 - 1-4 NB = 14.3906 1-4 EEL = -634.0270 VDWAALS = 2745.2177 - EELEC = -21272.1693 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59645.2960 - Density = 0.9952 - DV/DL = 13.8808 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 253000 TIME(PS) = 526.000 TEMP(K) = 297.05 PRESS = 0.0 - Etot = -15563.3529 EKtot = 3512.2534 EPtot = -19075.6063 - BOND = 33.5187 ANGLE = 17.1839 DIHED = 20.2790 - 1-4 NB = 14.3906 1-4 EEL = -634.0270 VDWAALS = 2745.2177 - EELEC = -21272.1693 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59645.2960 - Density = 0.9964 - DV/DL = 13.8808 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 372.22 - SC_Etot= 7.7666 SC_EKtot= 7.7666 SC_EPtot = 0.0000 - SC_BOND= 2.1686 SC_ANGLE= 1.6894 SC_DIHED = 3.1418 - SC_14NB= 0.5798 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 254000 TIME(PS) = 528.000 TEMP(K) = 296.45 PRESS = 0.0 - Etot = -15556.5917 EKtot = 3499.0159 EPtot = -19055.6076 - BOND = 32.7183 ANGLE = 13.7580 DIHED = 20.1497 - 1-4 NB = 15.5130 1-4 EEL = -637.0368 VDWAALS = 2918.8434 - EELEC = -21419.5532 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59829.4130 - Density = 0.9921 - DV/DL = -4.0451 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 254000 TIME(PS) = 528.000 TEMP(K) = 296.43 PRESS = 0.0 - Etot = -15550.7092 EKtot = 3504.8984 EPtot = -19055.6076 - BOND = 32.7183 ANGLE = 13.7580 DIHED = 20.1497 - 1-4 NB = 15.5130 1-4 EEL = -637.0368 VDWAALS = 2918.8434 - EELEC = -21419.5532 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59829.4130 - Density = 0.9934 - DV/DL = -4.0451 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 287.08 - SC_Etot= 5.9900 SC_EKtot= 5.9900 SC_EPtot = 0.0000 - SC_BOND= 1.5725 SC_ANGLE= 2.7269 SC_DIHED = 3.0238 - SC_14NB= 0.7155 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 255000 TIME(PS) = 530.000 TEMP(K) = 298.22 PRESS = 0.0 - Etot = -15478.6627 EKtot = 3519.8833 EPtot = -18998.5460 - BOND = 31.0717 ANGLE = 24.4643 DIHED = 18.7792 - 1-4 NB = 15.8340 1-4 EEL = -644.4827 VDWAALS = 2786.5786 - EELEC = -21230.7911 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59998.6560 - Density = 0.9894 - DV/DL = 13.0772 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 255000 TIME(PS) = 530.000 TEMP(K) = 297.88 PRESS = 0.0 - Etot = -15476.5148 EKtot = 3522.0312 EPtot = -18998.5460 - BOND = 31.0717 ANGLE = 24.4643 DIHED = 18.7792 - 1-4 NB = 15.8340 1-4 EEL = -644.4827 VDWAALS = 2786.5786 - EELEC = -21230.7911 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59998.6560 - Density = 0.9906 - DV/DL = 13.0772 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 219.13 - SC_Etot= 4.5723 SC_EKtot= 4.5723 SC_EPtot = 0.0000 - SC_BOND= 0.9442 SC_ANGLE= 1.5136 SC_DIHED = 3.6026 - SC_14NB= 0.5005 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 256000 TIME(PS) = 532.000 TEMP(K) = 302.48 PRESS = 0.0 - Etot = -15464.2751 EKtot = 3570.1453 EPtot = -19034.4203 - BOND = 30.8764 ANGLE = 22.8412 DIHED = 12.9782 - 1-4 NB = 14.0829 1-4 EEL = -639.0837 VDWAALS = 2770.9068 - EELEC = -21247.0221 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60091.2911 - Density = 0.9878 - DV/DL = 4.0799 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 256000 TIME(PS) = 532.000 TEMP(K) = 302.40 PRESS = 0.0 - Etot = -15458.9618 EKtot = 3575.4585 EPtot = -19034.4203 - BOND = 30.8764 ANGLE = 22.8412 DIHED = 12.9782 - 1-4 NB = 14.0829 1-4 EEL = -639.0837 VDWAALS = 2770.9068 - EELEC = -21247.0221 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60091.2911 - Density = 0.9890 - DV/DL = 4.0799 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 314.34 - SC_Etot= 6.5589 SC_EKtot= 6.5589 SC_EPtot = 0.0000 - SC_BOND= 1.6111 SC_ANGLE= 2.2626 SC_DIHED = 3.4288 - SC_14NB= 0.4064 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 257000 TIME(PS) = 534.000 TEMP(K) = 297.75 PRESS = 0.0 - Etot = -15464.3509 EKtot = 3514.3430 EPtot = -18978.6939 - BOND = 29.9519 ANGLE = 20.6245 DIHED = 18.4185 - 1-4 NB = 13.1216 1-4 EEL = -634.4754 VDWAALS = 2808.7345 - EELEC = -21235.0695 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60451.2231 - Density = 0.9819 - DV/DL = -2.5454 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 257000 TIME(PS) = 534.000 TEMP(K) = 297.48 PRESS = 0.0 - Etot = -15461.3362 EKtot = 3517.3577 EPtot = -18978.6939 - BOND = 29.9519 ANGLE = 20.6245 DIHED = 18.4185 - 1-4 NB = 13.1216 1-4 EEL = -634.4754 VDWAALS = 2808.7345 - EELEC = -21235.0695 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60451.2231 - Density = 0.9832 - DV/DL = -2.5454 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 195.53 - SC_Etot= 4.0798 SC_EKtot= 4.0798 SC_EPtot = 0.0000 - SC_BOND= 2.4098 SC_ANGLE= 2.7814 SC_DIHED = 3.6953 - SC_14NB= 0.8103 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 258000 TIME(PS) = 536.000 TEMP(K) = 294.11 PRESS = 0.0 - Etot = -15520.0684 EKtot = 3471.3081 EPtot = -18991.3766 - BOND = 25.8750 ANGLE = 17.9880 DIHED = 23.8142 - 1-4 NB = 17.5578 1-4 EEL = -644.6829 VDWAALS = 2765.8250 - EELEC = -21197.7537 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60395.9403 - Density = 0.9828 - DV/DL = 12.2727 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 258000 TIME(PS) = 536.000 TEMP(K) = 294.04 PRESS = 0.0 - Etot = -15514.7379 EKtot = 3476.6387 EPtot = -18991.3766 - BOND = 25.8750 ANGLE = 17.9880 DIHED = 23.8142 - 1-4 NB = 17.5578 1-4 EEL = -644.6829 VDWAALS = 2765.8250 - EELEC = -21197.7537 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60395.9403 - Density = 0.9841 - DV/DL = 12.2727 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 296.72 - SC_Etot= 6.1912 SC_EKtot= 6.1912 SC_EPtot = 0.0000 - SC_BOND= 1.6856 SC_ANGLE= 1.9741 SC_DIHED = 3.9839 - SC_14NB= 0.7630 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 259000 TIME(PS) = 538.000 TEMP(K) = 301.24 PRESS = 0.0 - Etot = -15437.6649 EKtot = 3555.4963 EPtot = -18993.1613 - BOND = 29.7158 ANGLE = 12.6603 DIHED = 12.7478 - 1-4 NB = 13.7812 1-4 EEL = -636.3992 VDWAALS = 2805.0319 - EELEC = -21230.6991 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60376.8696 - Density = 0.9832 - DV/DL = 1.4553 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 259000 TIME(PS) = 538.000 TEMP(K) = 301.10 PRESS = 0.0 - Etot = -15433.0673 EKtot = 3560.0940 EPtot = -18993.1613 - BOND = 29.7158 ANGLE = 12.6603 DIHED = 12.7478 - 1-4 NB = 13.7812 1-4 EEL = -636.3992 VDWAALS = 2805.0319 - EELEC = -21230.6991 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60376.8696 - Density = 0.9844 - DV/DL = 1.4553 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 241.31 - SC_Etot= 5.0350 SC_EKtot= 5.0350 SC_EPtot = 0.0000 - SC_BOND= 1.7271 SC_ANGLE= 1.8109 SC_DIHED = 3.4766 - SC_14NB= 0.8845 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 260000 TIME(PS) = 540.000 TEMP(K) = 311.73 PRESS = 0.0 - Etot = -15284.4276 EKtot = 3679.3352 EPtot = -18963.7628 - BOND = 33.1711 ANGLE = 19.5338 DIHED = 17.1341 - 1-4 NB = 14.5038 1-4 EEL = -641.6029 VDWAALS = 2655.4786 - EELEC = -21061.9813 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60573.1990 - Density = 0.9800 - DV/DL = 9.9434 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 260000 TIME(PS) = 540.000 TEMP(K) = 311.58 PRESS = 0.0 - Etot = -15279.7211 EKtot = 3684.0417 EPtot = -18963.7628 - BOND = 33.1711 ANGLE = 19.5338 DIHED = 17.1341 - 1-4 NB = 14.5038 1-4 EEL = -641.6029 VDWAALS = 2655.4786 - EELEC = -21061.9813 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60573.1990 - Density = 0.9812 - DV/DL = 9.9434 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 253.45 - SC_Etot= 5.2883 SC_EKtot= 5.2883 SC_EPtot = 0.0000 - SC_BOND= 1.6339 SC_ANGLE= 2.7988 SC_DIHED = 3.8272 - SC_14NB= 0.6163 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 261000 TIME(PS) = 542.000 TEMP(K) = 303.28 PRESS = 0.0 - Etot = -15464.5019 EKtot = 3579.6294 EPtot = -19044.1313 - BOND = 28.5932 ANGLE = 23.7661 DIHED = 12.1917 - 1-4 NB = 17.5455 1-4 EEL = -642.7084 VDWAALS = 2851.1792 - EELEC = -21334.6986 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59989.6584 - Density = 0.9895 - DV/DL = 2.7922 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 261000 TIME(PS) = 542.000 TEMP(K) = 303.22 PRESS = 0.0 - Etot = -15458.9301 EKtot = 3585.2012 EPtot = -19044.1313 - BOND = 28.5932 ANGLE = 23.7661 DIHED = 12.1917 - 1-4 NB = 17.5455 1-4 EEL = -642.7084 VDWAALS = 2851.1792 - EELEC = -21334.6986 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59989.6584 - Density = 0.9907 - DV/DL = 2.7922 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 284.48 - SC_Etot= 5.9358 SC_EKtot= 5.9358 SC_EPtot = 0.0000 - SC_BOND= 2.7267 SC_ANGLE= 2.9675 SC_DIHED = 3.4349 - SC_14NB= 0.8759 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 262000 TIME(PS) = 544.000 TEMP(K) = 292.76 PRESS = 0.0 - Etot = -15599.5996 EKtot = 3455.4255 EPtot = -19055.0252 - BOND = 29.5267 ANGLE = 20.5421 DIHED = 9.3154 - 1-4 NB = 17.0128 1-4 EEL = -641.4959 VDWAALS = 2737.8278 - EELEC = -21227.7540 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60004.9281 - Density = 0.9892 - DV/DL = 8.5366 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 262000 TIME(PS) = 544.000 TEMP(K) = 292.73 PRESS = 0.0 - Etot = -15593.8221 EKtot = 3461.2031 EPtot = -19055.0252 - BOND = 29.5267 ANGLE = 20.5421 DIHED = 9.3154 - 1-4 NB = 17.0128 1-4 EEL = -641.4959 VDWAALS = 2737.8278 - EELEC = -21227.7540 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60004.9281 - Density = 0.9905 - DV/DL = 8.5366 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 324.81 - SC_Etot= 6.7774 SC_EKtot= 6.7774 SC_EPtot = 0.0000 - SC_BOND= 2.5951 SC_ANGLE= 2.0549 SC_DIHED = 3.4069 - SC_14NB= 0.7066 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 263000 TIME(PS) = 546.000 TEMP(K) = 299.90 PRESS = 0.0 - Etot = -15516.2761 EKtot = 3539.6499 EPtot = -19055.9260 - BOND = 28.2307 ANGLE = 21.2004 DIHED = 19.1488 - 1-4 NB = 14.2637 1-4 EEL = -642.7041 VDWAALS = 2731.9362 - EELEC = -21228.0016 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.1119 - Density = 0.9894 - DV/DL = 2.9419 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 263000 TIME(PS) = 546.000 TEMP(K) = 299.92 PRESS = 0.0 - Etot = -15509.7527 EKtot = 3546.1733 EPtot = -19055.9260 - BOND = 28.2307 ANGLE = 21.2004 DIHED = 19.1488 - 1-4 NB = 14.2637 1-4 EEL = -642.7041 VDWAALS = 2731.9362 - EELEC = -21228.0016 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.1119 - Density = 0.9906 - DV/DL = 2.9419 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 322.24 - SC_Etot= 6.7238 SC_EKtot= 6.7238 SC_EPtot = 0.0000 - SC_BOND= 2.3280 SC_ANGLE= 1.4807 SC_DIHED = 4.0707 - SC_14NB= 0.5083 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 264000 TIME(PS) = 548.000 TEMP(K) = 292.59 PRESS = 0.0 - Etot = -15518.6799 EKtot = 3453.4436 EPtot = -18972.1235 - BOND = 29.0397 ANGLE = 28.2317 DIHED = 17.4944 - 1-4 NB = 13.0861 1-4 EEL = -637.8759 VDWAALS = 2761.2497 - EELEC = -21183.3492 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59971.7133 - Density = 0.9898 - DV/DL = -15.7977 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 264000 TIME(PS) = 548.000 TEMP(K) = 292.42 PRESS = 0.0 - Etot = -15514.6306 EKtot = 3457.4929 EPtot = -18972.1235 - BOND = 29.0397 ANGLE = 28.2317 DIHED = 17.4944 - 1-4 NB = 13.0861 1-4 EEL = -637.8759 VDWAALS = 2761.2497 - EELEC = -21183.3492 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59971.7133 - Density = 0.9910 - DV/DL = -15.7977 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 238.47 - SC_Etot= 4.9757 SC_EKtot= 4.9757 SC_EPtot = 0.0000 - SC_BOND= 2.8542 SC_ANGLE= 2.5254 SC_DIHED = 3.5885 - SC_14NB= 0.3506 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 265000 TIME(PS) = 550.000 TEMP(K) = 306.19 PRESS = 0.0 - Etot = -15398.5708 EKtot = 3613.9023 EPtot = -19012.4732 - BOND = 32.6422 ANGLE = 20.0917 DIHED = 12.6034 - 1-4 NB = 12.9051 1-4 EEL = -635.2007 VDWAALS = 2822.5049 - EELEC = -21278.0199 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60300.5496 - Density = 0.9844 - DV/DL = -1.9641 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 265000 TIME(PS) = 550.000 TEMP(K) = 306.12 PRESS = 0.0 - Etot = -15392.9160 EKtot = 3619.5571 EPtot = -19012.4732 - BOND = 32.6422 ANGLE = 20.0917 DIHED = 12.6034 - 1-4 NB = 12.9051 1-4 EEL = -635.2007 VDWAALS = 2822.5049 - EELEC = -21278.0199 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60300.5496 - Density = 0.9856 - DV/DL = -1.9641 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 284.64 - SC_Etot= 5.9392 SC_EKtot= 5.9392 SC_EPtot = 0.0000 - SC_BOND= 1.7698 SC_ANGLE= 4.0528 SC_DIHED = 3.7340 - SC_14NB= 0.5563 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 266000 TIME(PS) = 552.000 TEMP(K) = 299.06 PRESS = 0.0 - Etot = -15568.9691 EKtot = 3529.7712 EPtot = -19098.7404 - BOND = 37.1973 ANGLE = 19.3271 DIHED = 11.3614 - 1-4 NB = 14.9930 1-4 EEL = -640.4546 VDWAALS = 2807.6331 - EELEC = -21348.7977 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59854.2858 - Density = 0.9917 - DV/DL = 8.6518 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 266000 TIME(PS) = 552.000 TEMP(K) = 299.07 PRESS = 0.0 - Etot = -15562.6378 EKtot = 3536.1025 EPtot = -19098.7404 - BOND = 37.1973 ANGLE = 19.3271 DIHED = 11.3614 - 1-4 NB = 14.9930 1-4 EEL = -640.4546 VDWAALS = 2807.6331 - EELEC = -21348.7977 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59854.2858 - Density = 0.9930 - DV/DL = 8.6518 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 314.95 - SC_Etot= 6.5716 SC_EKtot= 6.5716 SC_EPtot = 0.0000 - SC_BOND= 2.6228 SC_ANGLE= 3.3785 SC_DIHED = 5.6089 - SC_14NB= 0.2448 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 267000 TIME(PS) = 554.000 TEMP(K) = 298.73 PRESS = 0.0 - Etot = -15428.1306 EKtot = 3525.9453 EPtot = -18954.0759 - BOND = 34.6192 ANGLE = 31.3002 DIHED = 14.2013 - 1-4 NB = 16.6221 1-4 EEL = -642.3495 VDWAALS = 2726.1998 - EELEC = -21134.6690 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60447.0639 - Density = 0.9820 - DV/DL = 3.4120 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 267000 TIME(PS) = 554.000 TEMP(K) = 298.57 PRESS = 0.0 - Etot = -15423.8518 EKtot = 3530.2241 EPtot = -18954.0759 - BOND = 34.6192 ANGLE = 31.3002 DIHED = 14.2013 - 1-4 NB = 16.6221 1-4 EEL = -642.3495 VDWAALS = 2726.1998 - EELEC = -21134.6690 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60447.0639 - Density = 0.9832 - DV/DL = 3.4120 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 224.55 - SC_Etot= 4.6853 SC_EKtot= 4.6853 SC_EPtot = 0.0000 - SC_BOND= 1.2968 SC_ANGLE= 2.2624 SC_DIHED = 2.8207 - SC_14NB= 0.3831 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 268000 TIME(PS) = 556.000 TEMP(K) = 298.83 PRESS = 0.0 - Etot = -15475.9527 EKtot = 3527.1140 EPtot = -19003.0667 - BOND = 29.0990 ANGLE = 11.6585 DIHED = 16.9311 - 1-4 NB = 14.0217 1-4 EEL = -642.8103 VDWAALS = 2873.2477 - EELEC = -21305.2144 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60734.9155 - Density = 0.9774 - DV/DL = 10.1437 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 268000 TIME(PS) = 556.000 TEMP(K) = 298.82 PRESS = 0.0 - Etot = -15469.8758 EKtot = 3533.1909 EPtot = -19003.0667 - BOND = 29.0990 ANGLE = 11.6585 DIHED = 16.9311 - 1-4 NB = 14.0217 1-4 EEL = -642.8103 VDWAALS = 2873.2477 - EELEC = -21305.2144 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60734.9155 - Density = 0.9786 - DV/DL = 10.1437 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 315.85 - SC_Etot= 6.5903 SC_EKtot= 6.5903 SC_EPtot = 0.0000 - SC_BOND= 2.5339 SC_ANGLE= 3.3259 SC_DIHED = 3.5181 - SC_14NB= 0.4679 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 269000 TIME(PS) = 558.000 TEMP(K) = 297.90 PRESS = 0.0 - Etot = -15472.9867 EKtot = 3516.0667 EPtot = -18989.0533 - BOND = 33.2270 ANGLE = 15.9962 DIHED = 12.8337 - 1-4 NB = 15.4463 1-4 EEL = -640.2181 VDWAALS = 2656.2050 - EELEC = -21082.5435 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60900.1919 - Density = 0.9747 - DV/DL = 1.0981 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 269000 TIME(PS) = 558.000 TEMP(K) = 297.70 PRESS = 0.0 - Etot = -15469.0858 EKtot = 3519.9675 EPtot = -18989.0533 - BOND = 33.2270 ANGLE = 15.9962 DIHED = 12.8337 - 1-4 NB = 15.4463 1-4 EEL = -640.2181 VDWAALS = 2656.2050 - EELEC = -21082.5435 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60900.1919 - Density = 0.9759 - DV/DL = 1.0981 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 222.19 - SC_Etot= 4.6361 SC_EKtot= 4.6361 SC_EPtot = 0.0000 - SC_BOND= 3.3266 SC_ANGLE= 2.2504 SC_DIHED = 2.7512 - SC_14NB= 0.5563 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 270000 TIME(PS) = 560.000 TEMP(K) = 297.45 PRESS = 0.0 - Etot = -15577.3982 EKtot = 3510.8110 EPtot = -19088.2092 - BOND = 29.7471 ANGLE = 16.7829 DIHED = 15.9785 - 1-4 NB = 17.0195 1-4 EEL = -643.8392 VDWAALS = 2805.5488 - EELEC = -21329.4467 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60204.6332 - Density = 0.9860 - DV/DL = 5.4019 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 270000 TIME(PS) = 560.000 TEMP(K) = 297.95 PRESS = 0.0 - Etot = -15565.2849 EKtot = 3522.9243 EPtot = -19088.2092 - BOND = 29.7471 ANGLE = 16.7829 DIHED = 15.9785 - 1-4 NB = 17.0195 1-4 EEL = -643.8392 VDWAALS = 2805.5488 - EELEC = -21329.4467 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60204.6332 - Density = 0.9872 - DV/DL = 5.4019 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 596.93 - SC_Etot= 12.4553 SC_EKtot= 12.4553 SC_EPtot = 0.0000 - SC_BOND= 2.0642 SC_ANGLE= 5.2769 SC_DIHED = 3.2469 - SC_14NB= 1.0259 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 271000 TIME(PS) = 562.000 TEMP(K) = 301.10 PRESS = 0.0 - Etot = -15395.1888 EKtot = 3553.8118 EPtot = -18949.0005 - BOND = 28.6326 ANGLE = 21.5739 DIHED = 14.4034 - 1-4 NB = 17.5724 1-4 EEL = -639.2158 VDWAALS = 2776.6477 - EELEC = -21168.6148 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60032.8672 - Density = 0.9888 - DV/DL = 7.7578 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 271000 TIME(PS) = 562.000 TEMP(K) = 301.02 PRESS = 0.0 - Etot = -15389.7735 EKtot = 3559.2271 EPtot = -18949.0005 - BOND = 28.6326 ANGLE = 21.5739 DIHED = 14.4034 - 1-4 NB = 17.5724 1-4 EEL = -639.2158 VDWAALS = 2776.6477 - EELEC = -21168.6148 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60032.8672 - Density = 0.9900 - DV/DL = 7.7578 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 323.11 - SC_Etot= 6.7418 SC_EKtot= 6.7418 SC_EPtot = 0.0000 - SC_BOND= 1.6069 SC_ANGLE= 4.5095 SC_DIHED = 3.4903 - SC_14NB= 0.5083 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 272000 TIME(PS) = 564.000 TEMP(K) = 296.90 PRESS = 0.0 - Etot = -15535.0932 EKtot = 3504.2734 EPtot = -19039.3666 - BOND = 32.0123 ANGLE = 15.1542 DIHED = 16.4447 - 1-4 NB = 17.8495 1-4 EEL = -642.3386 VDWAALS = 2798.1284 - EELEC = -21276.6170 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60315.9152 - Density = 0.9841 - DV/DL = 7.7604 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 272000 TIME(PS) = 564.000 TEMP(K) = 297.04 PRESS = 0.0 - Etot = -15527.2792 EKtot = 3512.0874 EPtot = -19039.3666 - BOND = 32.0123 ANGLE = 15.1542 DIHED = 16.4447 - 1-4 NB = 17.8495 1-4 EEL = -642.3386 VDWAALS = 2798.1284 - EELEC = -21276.6170 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60315.9152 - Density = 0.9854 - DV/DL = 7.7604 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 424.84 - SC_Etot= 8.8646 SC_EKtot= 8.8646 SC_EPtot = 0.0000 - SC_BOND= 2.5448 SC_ANGLE= 1.7931 SC_DIHED = 3.9435 - SC_14NB= 0.3943 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 273000 TIME(PS) = 566.000 TEMP(K) = 297.30 PRESS = 0.0 - Etot = -15470.3298 EKtot = 3509.0530 EPtot = -18979.3827 - BOND = 30.4412 ANGLE = 16.1555 DIHED = 18.7289 - 1-4 NB = 14.3459 1-4 EEL = -633.9127 VDWAALS = 2833.8587 - EELEC = -21259.0003 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60672.7533 - Density = 0.9784 - DV/DL = -6.4210 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 273000 TIME(PS) = 566.000 TEMP(K) = 297.44 PRESS = 0.0 - Etot = -15462.5595 EKtot = 3516.8232 EPtot = -18979.3827 - BOND = 30.4412 ANGLE = 16.1555 DIHED = 18.7289 - 1-4 NB = 14.3459 1-4 EEL = -633.9127 VDWAALS = 2833.8587 - EELEC = -21259.0003 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60672.7533 - Density = 0.9796 - DV/DL = -6.4210 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 385.23 - SC_Etot= 8.0380 SC_EKtot= 8.0380 SC_EPtot = 0.0000 - SC_BOND= 2.7038 SC_ANGLE= 2.3457 SC_DIHED = 3.9062 - SC_14NB= 0.3143 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 274000 TIME(PS) = 568.000 TEMP(K) = 296.86 PRESS = 0.0 - Etot = -15400.0506 EKtot = 3503.8269 EPtot = -18903.8775 - BOND = 28.7371 ANGLE = 19.6523 DIHED = 17.3296 - 1-4 NB = 13.5944 1-4 EEL = -638.5790 VDWAALS = 2719.9201 - EELEC = -21064.5320 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60061.8028 - Density = 0.9883 - DV/DL = -9.5166 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 274000 TIME(PS) = 568.000 TEMP(K) = 296.64 PRESS = 0.0 - Etot = -15396.4502 EKtot = 3507.4272 EPtot = -18903.8775 - BOND = 28.7371 ANGLE = 19.6523 DIHED = 17.3296 - 1-4 NB = 13.5944 1-4 EEL = -638.5790 VDWAALS = 2719.9201 - EELEC = -21064.5320 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60061.8028 - Density = 0.9895 - DV/DL = -9.5166 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 208.97 - SC_Etot= 4.3603 SC_EKtot= 4.3603 SC_EPtot = 0.0000 - SC_BOND= 1.4610 SC_ANGLE= 3.3731 SC_DIHED = 3.8036 - SC_14NB= 0.7427 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 275000 TIME(PS) = 570.000 TEMP(K) = 302.63 PRESS = 0.0 - Etot = -15364.1705 EKtot = 3571.9485 EPtot = -18936.1190 - BOND = 43.1950 ANGLE = 14.3497 DIHED = 16.6138 - 1-4 NB = 12.8159 1-4 EEL = -633.8314 VDWAALS = 2775.3824 - EELEC = -21164.6445 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60480.0220 - Density = 0.9815 - DV/DL = -3.6304 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 275000 TIME(PS) = 570.000 TEMP(K) = 302.42 PRESS = 0.0 - Etot = -15360.3199 EKtot = 3575.7991 EPtot = -18936.1190 - BOND = 43.1950 ANGLE = 14.3497 DIHED = 16.6138 - 1-4 NB = 12.8159 1-4 EEL = -633.8314 VDWAALS = 2775.3824 - EELEC = -21164.6445 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60480.0220 - Density = 0.9827 - DV/DL = -3.6304 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 222.66 - SC_Etot= 4.6458 SC_EKtot= 4.6458 SC_EPtot = 0.0000 - SC_BOND= 1.4847 SC_ANGLE= 2.8354 SC_DIHED = 4.9469 - SC_14NB= 0.6606 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 276000 TIME(PS) = 572.000 TEMP(K) = 300.06 PRESS = 0.0 - Etot = -15418.7799 EKtot = 3541.5649 EPtot = -18960.3448 - BOND = 30.9817 ANGLE = 19.3975 DIHED = 20.8331 - 1-4 NB = 15.7900 1-4 EEL = -640.0752 VDWAALS = 2716.8892 - EELEC = -21124.1610 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60593.6800 - Density = 0.9796 - DV/DL = 1.2287 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 276000 TIME(PS) = 572.000 TEMP(K) = 300.30 PRESS = 0.0 - Etot = -15409.6705 EKtot = 3550.6743 EPtot = -18960.3448 - BOND = 30.9817 ANGLE = 19.3975 DIHED = 20.8331 - 1-4 NB = 15.7900 1-4 EEL = -640.0752 VDWAALS = 2716.8892 - EELEC = -21124.1610 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60593.6800 - Density = 0.9808 - DV/DL = 1.2287 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 504.77 - SC_Etot= 10.5323 SC_EKtot= 10.5323 SC_EPtot = 0.0000 - SC_BOND= 1.2953 SC_ANGLE= 3.2610 SC_DIHED = 3.0629 - SC_14NB= 0.5528 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 277000 TIME(PS) = 574.000 TEMP(K) = 296.56 PRESS = 0.0 - Etot = -15523.9237 EKtot = 3500.2266 EPtot = -19024.1503 - BOND = 33.6125 ANGLE = 16.0717 DIHED = 18.1534 - 1-4 NB = 11.9822 1-4 EEL = -635.6365 VDWAALS = 2874.0328 - EELEC = -21342.3665 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60312.2442 - Density = 0.9842 - DV/DL = -12.0766 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 277000 TIME(PS) = 574.000 TEMP(K) = 296.21 PRESS = 0.0 - Etot = -15521.8610 EKtot = 3502.2893 EPtot = -19024.1503 - BOND = 33.6125 ANGLE = 16.0717 DIHED = 18.1534 - 1-4 NB = 11.9822 1-4 EEL = -635.6365 VDWAALS = 2874.0328 - EELEC = -21342.3665 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60312.2442 - Density = 0.9854 - DV/DL = -12.0766 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 129.85 - SC_Etot= 2.7093 SC_EKtot= 2.7093 SC_EPtot = 0.0000 - SC_BOND= 1.4671 SC_ANGLE= 2.3226 SC_DIHED = 4.4913 - SC_14NB= 0.1519 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 278000 TIME(PS) = 576.000 TEMP(K) = 293.93 PRESS = 0.0 - Etot = -15592.9825 EKtot = 3469.2019 EPtot = -19062.1844 - BOND = 31.0217 ANGLE = 23.2268 DIHED = 11.8678 - 1-4 NB = 14.6680 1-4 EEL = -640.8678 VDWAALS = 2733.8069 - EELEC = -21235.9079 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60168.4472 - Density = 0.9866 - DV/DL = -5.3644 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 278000 TIME(PS) = 576.000 TEMP(K) = 293.86 PRESS = 0.0 - Etot = -15587.5975 EKtot = 3474.5869 EPtot = -19062.1844 - BOND = 31.0217 ANGLE = 23.2268 DIHED = 11.8678 - 1-4 NB = 14.6680 1-4 EEL = -640.8678 VDWAALS = 2733.8069 - EELEC = -21235.9079 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60168.4472 - Density = 0.9878 - DV/DL = -5.3644 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 261.66 - SC_Etot= 5.4597 SC_EKtot= 5.4597 SC_EPtot = 0.0000 - SC_BOND= 4.9439 SC_ANGLE= 1.3508 SC_DIHED = 3.4481 - SC_14NB= 0.8768 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 279000 TIME(PS) = 578.000 TEMP(K) = 298.53 PRESS = 0.0 - Etot = -15427.2144 EKtot = 3523.4844 EPtot = -18950.6988 - BOND = 30.5284 ANGLE = 21.8765 DIHED = 13.9127 - 1-4 NB = 14.8137 1-4 EEL = -637.6864 VDWAALS = 2873.1000 - EELEC = -21267.2437 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60180.5338 - Density = 0.9864 - DV/DL = -6.6885 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 279000 TIME(PS) = 578.000 TEMP(K) = 298.27 PRESS = 0.0 - Etot = -15424.0245 EKtot = 3526.6743 EPtot = -18950.6988 - BOND = 30.5284 ANGLE = 21.8765 DIHED = 13.9127 - 1-4 NB = 14.8137 1-4 EEL = -637.6864 VDWAALS = 2873.1000 - EELEC = -21267.2437 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60180.5338 - Density = 0.9876 - DV/DL = -6.6885 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 175.12 - SC_Etot= 3.6540 SC_EKtot= 3.6540 SC_EPtot = 0.0000 - SC_BOND= 6.1638 SC_ANGLE= 3.3694 SC_DIHED = 3.4633 - SC_14NB= 0.2612 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 280000 TIME(PS) = 580.000 TEMP(K) = 303.19 PRESS = 0.0 - Etot = -15377.8717 EKtot = 3578.4727 EPtot = -18956.3444 - BOND = 39.7369 ANGLE = 18.8776 DIHED = 18.4515 - 1-4 NB = 14.8483 1-4 EEL = -640.4417 VDWAALS = 2799.1269 - EELEC = -21206.9440 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60127.8338 - Density = 0.9872 - DV/DL = 3.6542 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 280000 TIME(PS) = 580.000 TEMP(K) = 302.99 PRESS = 0.0 - Etot = -15373.9093 EKtot = 3582.4351 EPtot = -18956.3444 - BOND = 39.7369 ANGLE = 18.8776 DIHED = 18.4515 - 1-4 NB = 14.8483 1-4 EEL = -640.4417 VDWAALS = 2799.1269 - EELEC = -21206.9440 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60127.8338 - Density = 0.9884 - DV/DL = 3.6542 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 223.74 - SC_Etot= 4.6685 SC_EKtot= 4.6685 SC_EPtot = 0.0000 - SC_BOND= 1.6808 SC_ANGLE= 3.6657 SC_DIHED = 3.7741 - SC_14NB= 0.3654 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 281000 TIME(PS) = 582.000 TEMP(K) = 294.53 PRESS = 0.0 - Etot = -15566.7406 EKtot = 3476.3303 EPtot = -19043.0709 - BOND = 34.6590 ANGLE = 23.5038 DIHED = 17.1537 - 1-4 NB = 16.4601 1-4 EEL = -638.9814 VDWAALS = 2830.5207 - EELEC = -21326.3868 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60280.7094 - Density = 0.9847 - DV/DL = 2.5978 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 281000 TIME(PS) = 582.000 TEMP(K) = 294.95 PRESS = 0.0 - Etot = -15555.6019 EKtot = 3487.4690 EPtot = -19043.0709 - BOND = 34.6590 ANGLE = 23.5038 DIHED = 17.1537 - 1-4 NB = 16.4601 1-4 EEL = -638.9814 VDWAALS = 2830.5207 - EELEC = -21326.3868 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60280.7094 - Density = 0.9859 - DV/DL = 2.5978 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 563.92 - SC_Etot= 11.7664 SC_EKtot= 11.7664 SC_EPtot = 0.0000 - SC_BOND= 1.9319 SC_ANGLE= 3.6479 SC_DIHED = 3.6478 - SC_14NB= 1.0132 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 282000 TIME(PS) = 584.000 TEMP(K) = 300.15 PRESS = 0.0 - Etot = -15360.7412 EKtot = 3542.5969 EPtot = -18903.3381 - BOND = 36.6496 ANGLE = 20.6580 DIHED = 13.0555 - 1-4 NB = 14.6303 1-4 EEL = -640.3852 VDWAALS = 2749.4197 - EELEC = -21097.3661 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.1803 - Density = 0.9895 - DV/DL = 1.1000 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 282000 TIME(PS) = 584.000 TEMP(K) = 299.94 PRESS = 0.0 - Etot = -15356.8579 EKtot = 3546.4802 EPtot = -18903.3381 - BOND = 36.6496 ANGLE = 20.6580 DIHED = 13.0555 - 1-4 NB = 14.6303 1-4 EEL = -640.3852 VDWAALS = 2749.4197 - EELEC = -21097.3661 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.1803 - Density = 0.9907 - DV/DL = 1.1000 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 201.69 - SC_Etot= 4.2084 SC_EKtot= 4.2084 SC_EPtot = 0.0000 - SC_BOND= 1.1636 SC_ANGLE= 1.7487 SC_DIHED = 2.9479 - SC_14NB= 0.5339 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 283000 TIME(PS) = 586.000 TEMP(K) = 301.28 PRESS = 0.0 - Etot = -15538.8508 EKtot = 3555.9319 EPtot = -19094.7827 - BOND = 31.7244 ANGLE = 22.0591 DIHED = 18.2550 - 1-4 NB = 14.0213 1-4 EEL = -644.7351 VDWAALS = 2751.2669 - EELEC = -21287.3742 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60029.2070 - Density = 0.9888 - DV/DL = 14.5080 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 283000 TIME(PS) = 586.000 TEMP(K) = 300.79 PRESS = 0.0 - Etot = -15538.3056 EKtot = 3556.4771 EPtot = -19094.7827 - BOND = 31.7244 ANGLE = 22.0591 DIHED = 18.2550 - 1-4 NB = 14.0213 1-4 EEL = -644.7351 VDWAALS = 2751.2669 - EELEC = -21287.3742 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60029.2070 - Density = 0.9901 - DV/DL = 14.5080 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 124.92 - SC_Etot= 2.6065 SC_EKtot= 2.6065 SC_EPtot = 0.0000 - SC_BOND= 3.9336 SC_ANGLE= 2.8259 SC_DIHED = 3.0387 - SC_14NB= 0.4490 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 284000 TIME(PS) = 588.000 TEMP(K) = 296.33 PRESS = 0.0 - Etot = -15531.0896 EKtot = 3497.5107 EPtot = -19028.6003 - BOND = 31.8285 ANGLE = 20.9042 DIHED = 17.9308 - 1-4 NB = 15.3960 1-4 EEL = -644.1663 VDWAALS = 2815.0084 - EELEC = -21285.5020 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60239.1820 - Density = 0.9854 - DV/DL = -5.5350 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 284000 TIME(PS) = 588.000 TEMP(K) = 296.60 PRESS = 0.0 - Etot = -15521.6235 EKtot = 3506.9768 EPtot = -19028.6003 - BOND = 31.8285 ANGLE = 20.9042 DIHED = 17.9308 - 1-4 NB = 15.3960 1-4 EEL = -644.1663 VDWAALS = 2815.0084 - EELEC = -21285.5020 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60239.1820 - Density = 0.9866 - DV/DL = -5.5350 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 480.71 - SC_Etot= 10.0302 SC_EKtot= 10.0302 SC_EPtot = 0.0000 - SC_BOND= 4.0346 SC_ANGLE= 2.0795 SC_DIHED = 5.6053 - SC_14NB= 0.7067 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 285000 TIME(PS) = 590.000 TEMP(K) = 299.82 PRESS = 0.0 - Etot = -15364.3536 EKtot = 3538.7227 EPtot = -18903.0762 - BOND = 29.2664 ANGLE = 20.5725 DIHED = 16.2382 - 1-4 NB = 16.7717 1-4 EEL = -640.4524 VDWAALS = 2872.3380 - EELEC = -21217.8106 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59758.2117 - Density = 0.9933 - DV/DL = -5.8776 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 285000 TIME(PS) = 590.000 TEMP(K) = 299.66 PRESS = 0.0 - Etot = -15359.9610 EKtot = 3543.1152 EPtot = -18903.0762 - BOND = 29.2664 ANGLE = 20.5725 DIHED = 16.2382 - 1-4 NB = 16.7717 1-4 EEL = -640.4524 VDWAALS = 2872.3380 - EELEC = -21217.8106 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59758.2117 - Density = 0.9946 - DV/DL = -5.8776 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 230.37 - SC_Etot= 4.8068 SC_EKtot= 4.8068 SC_EPtot = 0.0000 - SC_BOND= 1.5219 SC_ANGLE= 1.0953 SC_DIHED = 3.0435 - SC_14NB= 0.3844 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 286000 TIME(PS) = 592.000 TEMP(K) = 304.33 PRESS = 0.0 - Etot = -15493.7237 EKtot = 3591.9727 EPtot = -19085.6964 - BOND = 29.6911 ANGLE = 22.8509 DIHED = 12.0980 - 1-4 NB = 13.6003 1-4 EEL = -641.4604 VDWAALS = 2837.3636 - EELEC = -21359.8399 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59639.5662 - Density = 0.9953 - DV/DL = 6.8446 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 286000 TIME(PS) = 592.000 TEMP(K) = 304.50 PRESS = 0.0 - Etot = -15485.3482 EKtot = 3600.3481 EPtot = -19085.6964 - BOND = 29.6911 ANGLE = 22.8509 DIHED = 12.0980 - 1-4 NB = 13.6003 1-4 EEL = -641.4604 VDWAALS = 2837.3636 - EELEC = -21359.8399 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59639.5662 - Density = 0.9965 - DV/DL = 6.8446 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 433.19 - SC_Etot= 9.0388 SC_EKtot= 9.0388 SC_EPtot = 0.0000 - SC_BOND= 2.8489 SC_ANGLE= 2.9675 SC_DIHED = 4.5621 - SC_14NB= 1.1964 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 287000 TIME(PS) = 594.000 TEMP(K) = 297.43 PRESS = 0.0 - Etot = -15460.8006 EKtot = 3510.5864 EPtot = -18971.3870 - BOND = 34.9943 ANGLE = 17.4380 DIHED = 19.3223 - 1-4 NB = 18.7199 1-4 EEL = -650.7360 VDWAALS = 2804.0132 - EELEC = -21215.1386 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59263.9651 - Density = 1.0016 - DV/DL = -8.7678 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 287000 TIME(PS) = 594.000 TEMP(K) = 297.23 PRESS = 0.0 - Etot = -15457.0198 EKtot = 3514.3672 EPtot = -18971.3870 - BOND = 34.9943 ANGLE = 17.4380 DIHED = 19.3223 - 1-4 NB = 18.7199 1-4 EEL = -650.7360 VDWAALS = 2804.0132 - EELEC = -21215.1386 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59263.9651 - Density = 1.0028 - DV/DL = -8.7678 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 264.32 - SC_Etot= 5.5152 SC_EKtot= 5.5152 SC_EPtot = 0.0000 - SC_BOND= 6.5982 SC_ANGLE= 3.5341 SC_DIHED = 4.0765 - SC_14NB= 0.1457 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 288000 TIME(PS) = 596.000 TEMP(K) = 298.58 PRESS = 0.0 - Etot = -15515.0588 EKtot = 3524.1289 EPtot = -19039.1877 - BOND = 26.0211 ANGLE = 12.9397 DIHED = 15.6634 - 1-4 NB = 16.4924 1-4 EEL = -636.8270 VDWAALS = 2806.9359 - EELEC = -21280.4131 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59462.5411 - Density = 0.9983 - DV/DL = 4.0107 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 288000 TIME(PS) = 596.000 TEMP(K) = 298.81 PRESS = 0.0 - Etot = -15506.1369 EKtot = 3533.0508 EPtot = -19039.1877 - BOND = 26.0211 ANGLE = 12.9397 DIHED = 15.6634 - 1-4 NB = 16.4924 1-4 EEL = -636.8270 VDWAALS = 2806.9359 - EELEC = -21280.4131 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59462.5411 - Density = 0.9995 - DV/DL = 4.0107 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 515.74 - SC_Etot= 10.7611 SC_EKtot= 10.7611 SC_EPtot = 0.0000 - SC_BOND= 1.7903 SC_ANGLE= 1.6690 SC_DIHED = 3.6024 - SC_14NB= 0.3154 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 289000 TIME(PS) = 598.000 TEMP(K) = 301.59 PRESS = 0.0 - Etot = -15427.5412 EKtot = 3559.6975 EPtot = -18987.2387 - BOND = 26.9609 ANGLE = 22.3240 DIHED = 22.1656 - 1-4 NB = 15.7752 1-4 EEL = -639.9976 VDWAALS = 2809.1426 - EELEC = -21243.6095 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60594.8421 - Density = 0.9796 - DV/DL = 6.6086 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 289000 TIME(PS) = 598.000 TEMP(K) = 301.35 PRESS = 0.0 - Etot = -15424.1609 EKtot = 3563.0779 EPtot = -18987.2387 - BOND = 26.9609 ANGLE = 22.3240 DIHED = 22.1656 - 1-4 NB = 15.7752 1-4 EEL = -639.9976 VDWAALS = 2809.1426 - EELEC = -21243.6095 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60594.8421 - Density = 0.9808 - DV/DL = 6.6086 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 211.27 - SC_Etot= 4.4083 SC_EKtot= 4.4083 SC_EPtot = 0.0000 - SC_BOND= 2.2321 SC_ANGLE= 2.6411 SC_DIHED = 4.8848 - SC_14NB= 0.5313 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 290000 TIME(PS) = 600.000 TEMP(K) = 299.12 PRESS = 0.0 - Etot = -15392.8424 EKtot = 3530.4990 EPtot = -18923.3414 - BOND = 34.4350 ANGLE = 20.0520 DIHED = 15.1469 - 1-4 NB = 14.9996 1-4 EEL = -641.1045 VDWAALS = 2728.7313 - EELEC = -21095.6018 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60376.5412 - Density = 0.9832 - DV/DL = 19.8172 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 290000 TIME(PS) = 600.000 TEMP(K) = 298.90 PRESS = 0.0 - Etot = -15389.2526 EKtot = 3534.0889 EPtot = -18923.3414 - BOND = 34.4350 ANGLE = 20.0520 DIHED = 15.1469 - 1-4 NB = 14.9996 1-4 EEL = -641.1045 VDWAALS = 2728.7313 - EELEC = -21095.6018 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60376.5412 - Density = 0.9844 - DV/DL = 19.8172 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 205.69 - SC_Etot= 4.2919 SC_EKtot= 4.2919 SC_EPtot = 0.0000 - SC_BOND= 1.3142 SC_ANGLE= 2.6488 SC_DIHED = 4.7429 - SC_14NB= 0.6137 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 291000 TIME(PS) = 602.000 TEMP(K) = 296.19 PRESS = 0.0 - Etot = -15482.5447 EKtot = 3495.9502 EPtot = -18978.4949 - BOND = 36.8113 ANGLE = 20.9668 DIHED = 11.7946 - 1-4 NB = 14.6224 1-4 EEL = -638.2570 VDWAALS = 2692.2528 - EELEC = -21116.6858 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60815.9311 - Density = 0.9761 - DV/DL = -7.4527 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 291000 TIME(PS) = 602.000 TEMP(K) = 296.13 PRESS = 0.0 - Etot = -15477.1663 EKtot = 3501.3286 EPtot = -18978.4949 - BOND = 36.8113 ANGLE = 20.9668 DIHED = 11.7946 - 1-4 NB = 14.6224 1-4 EEL = -638.2570 VDWAALS = 2692.2528 - EELEC = -21116.6858 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60815.9311 - Density = 0.9773 - DV/DL = -7.4527 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 303.29 - SC_Etot= 6.3284 SC_EKtot= 6.3284 SC_EPtot = 0.0000 - SC_BOND= 0.9205 SC_ANGLE= 1.7097 SC_DIHED = 5.0318 - SC_14NB= 0.4225 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 292000 TIME(PS) = 604.000 TEMP(K) = 298.66 PRESS = 0.0 - Etot = -15502.4605 EKtot = 3525.0107 EPtot = -19027.4712 - BOND = 34.4905 ANGLE = 17.9244 DIHED = 16.8815 - 1-4 NB = 16.1468 1-4 EEL = -639.6322 VDWAALS = 2772.4072 - EELEC = -21245.6895 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60672.5377 - Density = 0.9784 - DV/DL = -2.7035 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 292000 TIME(PS) = 604.000 TEMP(K) = 298.42 PRESS = 0.0 - Etot = -15498.9681 EKtot = 3528.5032 EPtot = -19027.4712 - BOND = 34.4905 ANGLE = 17.9244 DIHED = 16.8815 - 1-4 NB = 16.1468 1-4 EEL = -639.6322 VDWAALS = 2772.4072 - EELEC = -21245.6895 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60672.5377 - Density = 0.9796 - DV/DL = -2.7035 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 268.52 - SC_Etot= 5.6028 SC_EKtot= 5.6028 SC_EPtot = 0.0000 - SC_BOND= 2.4476 SC_ANGLE= 2.0610 SC_DIHED = 3.6312 - SC_14NB= 0.5716 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 293000 TIME(PS) = 606.000 TEMP(K) = 300.76 PRESS = 0.0 - Etot = -15422.8838 EKtot = 3549.8901 EPtot = -18972.7739 - BOND = 38.4226 ANGLE = 19.0368 DIHED = 19.6014 - 1-4 NB = 13.2274 1-4 EEL = -637.1897 VDWAALS = 2805.4149 - EELEC = -21231.2873 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60463.3256 - Density = 0.9817 - DV/DL = 4.1668 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 293000 TIME(PS) = 606.000 TEMP(K) = 300.41 PRESS = 0.0 - Etot = -15420.8286 EKtot = 3551.9453 EPtot = -18972.7739 - BOND = 38.4226 ANGLE = 19.0368 DIHED = 19.6014 - 1-4 NB = 13.2274 1-4 EEL = -637.1897 VDWAALS = 2805.4149 - EELEC = -21231.2873 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60463.3256 - Density = 0.9830 - DV/DL = 4.1668 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 167.63 - SC_Etot= 3.4977 SC_EKtot= 3.4977 SC_EPtot = 0.0000 - SC_BOND= 2.8948 SC_ANGLE= 1.8350 SC_DIHED = 3.9432 - SC_14NB= 0.2642 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 294000 TIME(PS) = 608.000 TEMP(K) = 297.17 PRESS = 0.0 - Etot = -15476.9873 EKtot = 3507.4731 EPtot = -18984.4605 - BOND = 38.0903 ANGLE = 21.1906 DIHED = 16.1649 - 1-4 NB = 14.8838 1-4 EEL = -636.8642 VDWAALS = 2847.3077 - EELEC = -21285.2336 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60375.2664 - Density = 0.9832 - DV/DL = 6.9557 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 294000 TIME(PS) = 608.000 TEMP(K) = 297.20 PRESS = 0.0 - Etot = -15470.4021 EKtot = 3514.0583 EPtot = -18984.4605 - BOND = 38.0903 ANGLE = 21.1906 DIHED = 16.1649 - 1-4 NB = 14.8838 1-4 EEL = -636.8642 VDWAALS = 2847.3077 - EELEC = -21285.2336 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60375.2664 - Density = 0.9844 - DV/DL = 6.9557 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 340.58 - SC_Etot= 7.1064 SC_EKtot= 7.1064 SC_EPtot = 0.0000 - SC_BOND= 4.0643 SC_ANGLE= 2.9579 SC_DIHED = 3.6543 - SC_14NB= 0.3364 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 295000 TIME(PS) = 610.000 TEMP(K) = 299.35 PRESS = 0.0 - Etot = -15550.5269 EKtot = 3533.1714 EPtot = -19083.6983 - BOND = 29.9542 ANGLE = 22.1414 DIHED = 14.8466 - 1-4 NB = 15.7046 1-4 EEL = -639.9999 VDWAALS = 2794.0324 - EELEC = -21320.3776 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60499.3773 - Density = 0.9812 - DV/DL = 13.3315 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 295000 TIME(PS) = 610.000 TEMP(K) = 299.10 PRESS = 0.0 - Etot = -15547.2174 EKtot = 3536.4810 EPtot = -19083.6983 - BOND = 29.9542 ANGLE = 22.1414 DIHED = 14.8466 - 1-4 NB = 15.7046 1-4 EEL = -639.9999 VDWAALS = 2794.0324 - EELEC = -21320.3776 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60499.3773 - Density = 0.9824 - DV/DL = 13.3315 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 235.53 - SC_Etot= 4.9145 SC_EKtot= 4.9145 SC_EPtot = 0.0000 - SC_BOND= 2.8068 SC_ANGLE= 2.7964 SC_DIHED = 3.3250 - SC_14NB= 0.0488 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 296000 TIME(PS) = 612.000 TEMP(K) = 298.30 PRESS = 0.0 - Etot = -15425.1195 EKtot = 3520.8064 EPtot = -18945.9259 - BOND = 32.8198 ANGLE = 32.6391 DIHED = 17.9602 - 1-4 NB = 16.1761 1-4 EEL = -645.8154 VDWAALS = 2819.1452 - EELEC = -21218.8510 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60314.7980 - Density = 0.9842 - DV/DL = 3.5162 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 296000 TIME(PS) = 612.000 TEMP(K) = 298.43 PRESS = 0.0 - Etot = -15417.3551 EKtot = 3528.5708 EPtot = -18945.9259 - BOND = 32.8198 ANGLE = 32.6391 DIHED = 17.9602 - 1-4 NB = 16.1761 1-4 EEL = -645.8154 VDWAALS = 2819.1452 - EELEC = -21218.8510 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60314.7980 - Density = 0.9854 - DV/DL = 3.5162 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 375.79 - SC_Etot= 7.8411 SC_EKtot= 7.8411 SC_EPtot = 0.0000 - SC_BOND= 2.0144 SC_ANGLE= 3.0522 SC_DIHED = 2.9971 - SC_14NB= 0.5376 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 297000 TIME(PS) = 614.000 TEMP(K) = 297.16 PRESS = 0.0 - Etot = -15586.3270 EKtot = 3507.3179 EPtot = -19093.6449 - BOND = 32.0509 ANGLE = 26.8186 DIHED = 15.2438 - 1-4 NB = 16.6071 1-4 EEL = -644.0293 VDWAALS = 2824.6088 - EELEC = -21364.9448 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59944.5535 - Density = 0.9902 - DV/DL = -12.9383 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 297000 TIME(PS) = 614.000 TEMP(K) = 297.23 PRESS = 0.0 - Etot = -15579.2672 EKtot = 3514.3777 EPtot = -19093.6449 - BOND = 32.0509 ANGLE = 26.8186 DIHED = 15.2438 - 1-4 NB = 16.6071 1-4 EEL = -644.0293 VDWAALS = 2824.6088 - EELEC = -21364.9448 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59944.5535 - Density = 0.9915 - DV/DL = -12.9383 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 348.07 - SC_Etot= 7.2627 SC_EKtot= 7.2627 SC_EPtot = 0.0000 - SC_BOND= 4.2138 SC_ANGLE= 3.3387 SC_DIHED = 3.1043 - SC_14NB= 0.5076 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 298000 TIME(PS) = 616.000 TEMP(K) = 306.83 PRESS = 0.0 - Etot = -15341.4582 EKtot = 3621.5410 EPtot = -18962.9992 - BOND = 36.3179 ANGLE = 18.8517 DIHED = 17.0073 - 1-4 NB = 16.2947 1-4 EEL = -639.4704 VDWAALS = 2839.6387 - EELEC = -21251.6391 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60452.0068 - Density = 0.9819 - DV/DL = 16.3915 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 298000 TIME(PS) = 616.000 TEMP(K) = 306.55 PRESS = 0.0 - Etot = -15338.3623 EKtot = 3624.6370 EPtot = -18962.9992 - BOND = 36.3179 ANGLE = 18.8517 DIHED = 17.0073 - 1-4 NB = 16.2947 1-4 EEL = -639.4704 VDWAALS = 2839.6387 - EELEC = -21251.6391 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60452.0068 - Density = 0.9831 - DV/DL = 16.3915 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 170.68 - SC_Etot= 3.5613 SC_EKtot= 3.5613 SC_EPtot = 0.0000 - SC_BOND= 2.9949 SC_ANGLE= 2.8168 SC_DIHED = 2.9990 - SC_14NB= 0.1124 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 299000 TIME(PS) = 618.000 TEMP(K) = 295.77 PRESS = 0.0 - Etot = -15555.8962 EKtot = 3490.9719 EPtot = -19046.8682 - BOND = 29.0813 ANGLE = 28.7670 DIHED = 14.4387 - 1-4 NB = 14.8298 1-4 EEL = -640.7690 VDWAALS = 2688.6544 - EELEC = -21181.8704 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60022.7102 - Density = 0.9890 - DV/DL = -13.8415 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 299000 TIME(PS) = 618.000 TEMP(K) = 295.72 PRESS = 0.0 - Etot = -15550.3430 EKtot = 3496.5251 EPtot = -19046.8682 - BOND = 29.0813 ANGLE = 28.7670 DIHED = 14.4387 - 1-4 NB = 14.8298 1-4 EEL = -640.7690 VDWAALS = 2688.6544 - EELEC = -21181.8704 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60022.7102 - Density = 0.9902 - DV/DL = -13.8415 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 281.05 - SC_Etot= 5.8644 SC_EKtot= 5.8644 SC_EPtot = 0.0000 - SC_BOND= 1.3044 SC_ANGLE= 2.1533 SC_DIHED = 4.1613 - SC_14NB= 0.6669 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 299.83 PRESS = 0.0 - Etot = -15423.5142 EKtot = 3538.8503 EPtot = -18962.3645 - BOND = 35.5572 ANGLE = 19.7332 DIHED = 14.6586 - 1-4 NB = 16.9262 1-4 EEL = -650.4671 VDWAALS = 2743.6208 - EELEC = -21142.3934 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60304.0391 - Density = 0.9843 - DV/DL = -0.7351 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 299.77 PRESS = 0.0 - Etot = -15417.8907 EKtot = 3544.4739 EPtot = -18962.3645 - BOND = 35.5572 ANGLE = 19.7332 DIHED = 14.6586 - 1-4 NB = 16.9262 1-4 EEL = -650.4671 VDWAALS = 2743.6208 - EELEC = -21142.3934 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60304.0391 - Density = 0.9856 - DV/DL = -0.7351 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 278.25 - SC_Etot= 5.8059 SC_EKtot= 5.8059 SC_EPtot = 0.0000 - SC_BOND= 2.9297 SC_ANGLE= 2.2713 SC_DIHED = 3.5851 - SC_14NB= 0.3038 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 298.43 PRESS = 0.0 - Etot = -15484.8514 EKtot = 3522.2982 EPtot = -19007.1496 - BOND = 31.7329 ANGLE = 20.0854 DIHED = 16.6411 - 1-4 NB = 15.1827 1-4 EEL = -639.8305 VDWAALS = 2782.6717 - EELEC = -21233.6330 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60235.0522 - Density = 0.9855 - DV/DL = 2.6293 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.75 PRESS = 0.0 - Etot = 69.2681 EKtot = 44.2021 EPtot = 59.2659 - BOND = 3.6823 ANGLE = 3.5383 DIHED = 3.3086 - 1-4 NB = 1.4668 1-4 EEL = 4.1645 VDWAALS = 67.3535 - EELEC = 100.0640 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 320.5692 - Density = 0.0053 - DV/DL = 9.8681 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 298.35 PRESS = 0.0 - Etot = -15479.5085 EKtot = 3527.6412 EPtot = -19007.1496 - BOND = 31.7329 ANGLE = 20.0854 DIHED = 16.6411 - 1-4 NB = 15.1827 1-4 EEL = -639.8305 VDWAALS = 2782.6717 - EELEC = -21233.6330 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60235.0522 - Density = 0.9867 - DV/DL = 2.6293 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 291.29 - SC_Etot= 16.0389 SC_EKtot= 6.0780 SC_EPtot = 9.9609 - SC_BOND= 2.7009 SC_ANGLE= 2.8261 SC_DIHED = 4.0102 - SC_14NB= 0.5251 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.74 PRESS = 0.0 - Etot = 69.2525 EKtot = 44.1757 EPtot = 59.2659 - BOND = 3.6823 ANGLE = 3.5383 DIHED = 3.3086 - 1-4 NB = 1.4668 1-4 EEL = 4.1645 VDWAALS = 67.3535 - EELEC = 100.0640 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 320.5692 - Density = 0.0053 - DV/DL = 9.8681 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 91.68 - SC_Etot= 3.0866 SC_EKtot= 1.9129 SC_EPtot = 2.3779 - SC_BOND= 1.4127 SC_ANGLE= 1.2454 SC_DIHED = 0.9898 - SC_14NB= 0.2833 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.74 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 2.6016 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3349 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 2.6016 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 301000 TIME(PS) = 622.000 TEMP(K) = 300.86 PRESS = 0.0 - Etot = -15372.3680 EKtot = 3551.0005 EPtot = -18923.3685 - BOND = 27.8455 ANGLE = 18.4720 DIHED = 15.1114 - 1-4 NB = 16.4051 1-4 EEL = -635.3496 VDWAALS = 2730.6556 - EELEC = -21096.5084 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60736.0397 - Density = 0.9773 - DV/DL = -5.3177 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 301000 TIME(PS) = 622.000 TEMP(K) = 300.81 PRESS = 0.0 - Etot = -15366.6199 EKtot = 3556.7485 EPtot = -18923.3685 - BOND = 27.8455 ANGLE = 18.4720 DIHED = 15.1114 - 1-4 NB = 16.4051 1-4 EEL = -635.3496 VDWAALS = 2730.6556 - EELEC = -21096.5084 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60736.0397 - Density = 0.9785 - DV/DL = -5.3177 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 308.11 - SC_Etot= 6.4290 SC_EKtot= 6.4290 SC_EPtot = 0.0000 - SC_BOND= 8.0624 SC_ANGLE= 5.2593 SC_DIHED = 3.8939 - SC_14NB= 0.4131 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 302000 TIME(PS) = 624.000 TEMP(K) = 297.78 PRESS = 0.0 - Etot = -15535.2239 EKtot = 3514.6436 EPtot = -19049.8674 - BOND = 33.6743 ANGLE = 28.5638 DIHED = 20.3699 - 1-4 NB = 15.9711 1-4 EEL = -641.8035 VDWAALS = 2836.6528 - EELEC = -21343.2958 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60185.7521 - Density = 0.9863 - DV/DL = 4.8857 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 302000 TIME(PS) = 624.000 TEMP(K) = 297.71 PRESS = 0.0 - Etot = -15529.7896 EKtot = 3520.0779 EPtot = -19049.8674 - BOND = 33.6743 ANGLE = 28.5638 DIHED = 20.3699 - 1-4 NB = 15.9711 1-4 EEL = -641.8035 VDWAALS = 2836.6528 - EELEC = -21343.2958 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60185.7521 - Density = 0.9875 - DV/DL = 4.8857 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 280.62 - SC_Etot= 5.8553 SC_EKtot= 5.8553 SC_EPtot = 0.0000 - SC_BOND= 3.5176 SC_ANGLE= 4.6102 SC_DIHED = 3.0390 - SC_14NB= 0.4262 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 303000 TIME(PS) = 626.000 TEMP(K) = 299.89 PRESS = 0.0 - Etot = -15521.7111 EKtot = 3539.5845 EPtot = -19061.2956 - BOND = 35.1346 ANGLE = 21.2394 DIHED = 19.9971 - 1-4 NB = 12.7930 1-4 EEL = -634.6193 VDWAALS = 2833.0587 - EELEC = -21348.8992 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59996.8226 - Density = 0.9894 - DV/DL = 1.2296 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 303000 TIME(PS) = 626.000 TEMP(K) = 299.57 PRESS = 0.0 - Etot = -15519.2113 EKtot = 3542.0842 EPtot = -19061.2956 - BOND = 35.1346 ANGLE = 21.2394 DIHED = 19.9971 - 1-4 NB = 12.7930 1-4 EEL = -634.6193 VDWAALS = 2833.0587 - EELEC = -21348.8992 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59996.8226 - Density = 0.9906 - DV/DL = 1.2296 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 199.52 - SC_Etot= 4.1631 SC_EKtot= 4.1631 SC_EPtot = 0.0000 - SC_BOND= 4.9279 SC_ANGLE= 2.3461 SC_DIHED = 3.2894 - SC_14NB= 0.5787 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 304000 TIME(PS) = 628.000 TEMP(K) = 299.71 PRESS = 0.0 - Etot = -15328.3612 EKtot = 3537.4346 EPtot = -18865.7958 - BOND = 35.5396 ANGLE = 24.8067 DIHED = 11.5555 - 1-4 NB = 15.9292 1-4 EEL = -636.5378 VDWAALS = 2812.4942 - EELEC = -21129.5832 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59960.4296 - Density = 0.9900 - DV/DL = -7.4939 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 304000 TIME(PS) = 628.000 TEMP(K) = 299.57 PRESS = 0.0 - Etot = -15323.7289 EKtot = 3542.0669 EPtot = -18865.7958 - BOND = 35.5396 ANGLE = 24.8067 DIHED = 11.5555 - 1-4 NB = 15.9292 1-4 EEL = -636.5378 VDWAALS = 2812.4942 - EELEC = -21129.5832 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59960.4296 - Density = 0.9912 - DV/DL = -7.4939 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 237.63 - SC_Etot= 4.9584 SC_EKtot= 4.9584 SC_EPtot = 0.0000 - SC_BOND= 0.5153 SC_ANGLE= 2.6278 SC_DIHED = 5.3042 - SC_14NB= 0.4829 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 305000 TIME(PS) = 630.000 TEMP(K) = 304.92 PRESS = 0.0 - Etot = -15479.3341 EKtot = 3598.9941 EPtot = -19078.3282 - BOND = 35.7751 ANGLE = 21.1875 DIHED = 12.8716 - 1-4 NB = 12.9618 1-4 EEL = -634.1091 VDWAALS = 2916.2994 - EELEC = -21443.3146 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60212.2464 - Density = 0.9858 - DV/DL = -1.3170 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 305000 TIME(PS) = 630.000 TEMP(K) = 304.78 PRESS = 0.0 - Etot = -15474.6441 EKtot = 3603.6841 EPtot = -19078.3282 - BOND = 35.7751 ANGLE = 21.1875 DIHED = 12.8716 - 1-4 NB = 12.9618 1-4 EEL = -634.1091 VDWAALS = 2916.2994 - EELEC = -21443.3146 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60212.2464 - Density = 0.9871 - DV/DL = -1.3170 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 242.39 - SC_Etot= 5.0576 SC_EKtot= 5.0576 SC_EPtot = 0.0000 - SC_BOND= 2.6906 SC_ANGLE= 3.3562 SC_DIHED = 4.4483 - SC_14NB= 0.5422 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 306000 TIME(PS) = 632.000 TEMP(K) = 293.84 PRESS = 0.0 - Etot = -15553.3689 EKtot = 3468.1326 EPtot = -19021.5015 - BOND = 29.4685 ANGLE = 18.3703 DIHED = 17.8345 - 1-4 NB = 16.5355 1-4 EEL = -639.9502 VDWAALS = 2610.9508 - EELEC = -21074.7108 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59930.7912 - Density = 0.9905 - DV/DL = -2.5592 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 306000 TIME(PS) = 632.000 TEMP(K) = 293.97 PRESS = 0.0 - Etot = -15545.6140 EKtot = 3475.8875 EPtot = -19021.5015 - BOND = 29.4685 ANGLE = 18.3703 DIHED = 17.8345 - 1-4 NB = 16.5355 1-4 EEL = -639.9502 VDWAALS = 2610.9508 - EELEC = -21074.7108 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59930.7912 - Density = 0.9917 - DV/DL = -2.5592 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 383.17 - SC_Etot= 7.9950 SC_EKtot= 7.9950 SC_EPtot = 0.0000 - SC_BOND= 3.2751 SC_ANGLE= 2.9873 SC_DIHED = 2.8061 - SC_14NB= 0.5071 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 307000 TIME(PS) = 634.000 TEMP(K) = 300.88 PRESS = 0.0 - Etot = -15516.2165 EKtot = 3551.3159 EPtot = -19067.5325 - BOND = 29.0083 ANGLE = 12.6994 DIHED = 11.8336 - 1-4 NB = 14.8916 1-4 EEL = -637.0654 VDWAALS = 2713.1870 - EELEC = -21212.0869 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60493.8687 - Density = 0.9813 - DV/DL = 8.5717 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 307000 TIME(PS) = 634.000 TEMP(K) = 300.68 PRESS = 0.0 - Etot = -15512.3015 EKtot = 3555.2310 EPtot = -19067.5325 - BOND = 29.0083 ANGLE = 12.6994 DIHED = 11.8336 - 1-4 NB = 14.8916 1-4 EEL = -637.0654 VDWAALS = 2713.1870 - EELEC = -21212.0869 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60493.8687 - Density = 0.9825 - DV/DL = 8.5717 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 263.08 - SC_Etot= 5.4893 SC_EKtot= 5.4893 SC_EPtot = 0.0000 - SC_BOND= 3.9859 SC_ANGLE= 1.8914 SC_DIHED = 4.4772 - SC_14NB= 0.2945 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 308000 TIME(PS) = 636.000 TEMP(K) = 296.69 PRESS = 0.0 - Etot = -15476.1852 EKtot = 3501.8269 EPtot = -18978.0121 - BOND = 26.4610 ANGLE = 23.5027 DIHED = 19.2345 - 1-4 NB = 15.2240 1-4 EEL = -638.0764 VDWAALS = 2752.1006 - EELEC = -21176.4584 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60158.7911 - Density = 0.9867 - DV/DL = -2.0591 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 308000 TIME(PS) = 636.000 TEMP(K) = 296.56 PRESS = 0.0 - Etot = -15471.5853 EKtot = 3506.4268 EPtot = -18978.0121 - BOND = 26.4610 ANGLE = 23.5027 DIHED = 19.2345 - 1-4 NB = 15.2240 1-4 EEL = -638.0764 VDWAALS = 2752.1006 - EELEC = -21176.4584 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60158.7911 - Density = 0.9879 - DV/DL = -2.0591 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 227.15 - SC_Etot= 4.7395 SC_EKtot= 4.7395 SC_EPtot = 0.0000 - SC_BOND= 4.1483 SC_ANGLE= 3.3122 SC_DIHED = 3.9126 - SC_14NB= 0.2364 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 309000 TIME(PS) = 638.000 TEMP(K) = 294.26 PRESS = 0.0 - Etot = -15499.3530 EKtot = 3473.1697 EPtot = -18972.5227 - BOND = 33.9210 ANGLE = 17.5679 DIHED = 13.5516 - 1-4 NB = 17.4864 1-4 EEL = -641.2802 VDWAALS = 2882.3712 - EELEC = -21296.1406 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60011.4444 - Density = 0.9891 - DV/DL = 13.0339 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 309000 TIME(PS) = 638.000 TEMP(K) = 294.03 PRESS = 0.0 - Etot = -15496.0261 EKtot = 3476.4966 EPtot = -18972.5227 - BOND = 33.9210 ANGLE = 17.5679 DIHED = 13.5516 - 1-4 NB = 17.4864 1-4 EEL = -641.2802 VDWAALS = 2882.3712 - EELEC = -21296.1406 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60011.4444 - Density = 0.9904 - DV/DL = 13.0339 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 232.88 - SC_Etot= 4.8591 SC_EKtot= 4.8591 SC_EPtot = 0.0000 - SC_BOND= 1.1971 SC_ANGLE= 3.0392 SC_DIHED = 2.4787 - SC_14NB= 0.7181 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 310000 TIME(PS) = 640.000 TEMP(K) = 289.10 PRESS = 0.0 - Etot = -15575.6248 EKtot = 3412.1948 EPtot = -18987.8196 - BOND = 35.5740 ANGLE = 19.1249 DIHED = 17.2334 - 1-4 NB = 14.1028 1-4 EEL = -641.8627 VDWAALS = 2829.1800 - EELEC = -21261.1722 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60060.2947 - Density = 0.9883 - DV/DL = 16.3190 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 310000 TIME(PS) = 640.000 TEMP(K) = 288.83 PRESS = 0.0 - Etot = -15572.7711 EKtot = 3415.0486 EPtot = -18987.8196 - BOND = 35.5740 ANGLE = 19.1249 DIHED = 17.2334 - 1-4 NB = 14.1028 1-4 EEL = -641.8627 VDWAALS = 2829.1800 - EELEC = -21261.1722 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60060.2947 - Density = 0.9896 - DV/DL = 16.3190 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 190.30 - SC_Etot= 3.9706 SC_EKtot= 3.9706 SC_EPtot = 0.0000 - SC_BOND= 3.9137 SC_ANGLE= 6.1232 SC_DIHED = 5.4855 - SC_14NB= 0.1333 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 311000 TIME(PS) = 642.000 TEMP(K) = 299.82 PRESS = 0.0 - Etot = -15485.5327 EKtot = 3538.6992 EPtot = -19024.2319 - BOND = 32.8565 ANGLE = 14.3540 DIHED = 9.8537 - 1-4 NB = 15.0098 1-4 EEL = -629.0399 VDWAALS = 2767.1222 - EELEC = -21234.3883 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59910.6492 - Density = 0.9908 - DV/DL = -4.3723 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 311000 TIME(PS) = 642.000 TEMP(K) = 300.05 PRESS = 0.0 - Etot = -15476.4766 EKtot = 3547.7554 EPtot = -19024.2319 - BOND = 32.8565 ANGLE = 14.3540 DIHED = 9.8537 - 1-4 NB = 15.0098 1-4 EEL = -629.0399 VDWAALS = 2767.1222 - EELEC = -21234.3883 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59910.6492 - Density = 0.9920 - DV/DL = -4.3723 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 466.16 - SC_Etot= 9.7266 SC_EKtot= 9.7266 SC_EPtot = 0.0000 - SC_BOND= 2.5603 SC_ANGLE= 2.1746 SC_DIHED = 3.5776 - SC_14NB= 0.8873 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 312000 TIME(PS) = 644.000 TEMP(K) = 296.68 PRESS = 0.0 - Etot = -15398.6800 EKtot = 3501.6914 EPtot = -18900.3714 - BOND = 28.3994 ANGLE = 23.5862 DIHED = 15.7709 - 1-4 NB = 13.5124 1-4 EEL = -630.1879 VDWAALS = 2823.2438 - EELEC = -21174.6961 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59963.5949 - Density = 0.9899 - DV/DL = -0.2698 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 312000 TIME(PS) = 644.000 TEMP(K) = 296.66 PRESS = 0.0 - Etot = -15392.7427 EKtot = 3507.6287 EPtot = -18900.3714 - BOND = 28.3994 ANGLE = 23.5862 DIHED = 15.7709 - 1-4 NB = 13.5124 1-4 EEL = -630.1879 VDWAALS = 2823.2438 - EELEC = -21174.6961 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59963.5949 - Density = 0.9911 - DV/DL = -0.2698 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 288.57 - SC_Etot= 6.0213 SC_EKtot= 6.0213 SC_EPtot = 0.0000 - SC_BOND= 1.5162 SC_ANGLE= 4.4345 SC_DIHED = 3.2478 - SC_14NB= 0.4668 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 313000 TIME(PS) = 646.000 TEMP(K) = 293.45 PRESS = 0.0 - Etot = -15567.5189 EKtot = 3463.6108 EPtot = -19031.1297 - BOND = 29.0959 ANGLE = 18.9446 DIHED = 12.5860 - 1-4 NB = 15.4284 1-4 EEL = -638.4666 VDWAALS = 2884.3309 - EELEC = -21353.0489 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59855.6625 - Density = 0.9917 - DV/DL = -3.8827 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 313000 TIME(PS) = 646.000 TEMP(K) = 293.13 PRESS = 0.0 - Etot = -15565.2294 EKtot = 3465.9004 EPtot = -19031.1297 - BOND = 29.0959 ANGLE = 18.9446 DIHED = 12.5860 - 1-4 NB = 15.4284 1-4 EEL = -638.4666 VDWAALS = 2884.3309 - EELEC = -21353.0489 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59855.6625 - Density = 0.9929 - DV/DL = -3.8827 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 114.52 - SC_Etot= 2.3896 SC_EKtot= 2.3896 SC_EPtot = 0.0000 - SC_BOND= 2.6640 SC_ANGLE= 5.1118 SC_DIHED = 3.0290 - SC_14NB= 0.4608 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 314000 TIME(PS) = 648.000 TEMP(K) = 298.89 PRESS = 0.0 - Etot = -15428.4992 EKtot = 3527.8242 EPtot = -18956.3234 - BOND = 32.5390 ANGLE = 17.3690 DIHED = 14.2314 - 1-4 NB = 13.9117 1-4 EEL = -633.8082 VDWAALS = 2682.2677 - EELEC = -21082.8340 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59759.4883 - Density = 0.9933 - DV/DL = -15.7518 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 314000 TIME(PS) = 648.000 TEMP(K) = 298.90 PRESS = 0.0 - Etot = -15422.1666 EKtot = 3534.1567 EPtot = -18956.3234 - BOND = 32.5390 ANGLE = 17.3690 DIHED = 14.2314 - 1-4 NB = 13.9117 1-4 EEL = -633.8082 VDWAALS = 2682.2677 - EELEC = -21082.8340 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59759.4883 - Density = 0.9945 - DV/DL = -15.7518 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 375.24 - SC_Etot= 7.8296 SC_EKtot= 7.8296 SC_EPtot = 0.0000 - SC_BOND= 3.5822 SC_ANGLE= 2.0186 SC_DIHED = 3.6712 - SC_14NB= 0.3978 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 315000 TIME(PS) = 650.000 TEMP(K) = 295.57 PRESS = 0.0 - Etot = -15561.8464 EKtot = 3488.6465 EPtot = -19050.4929 - BOND = 30.1039 ANGLE = 24.9502 DIHED = 11.8932 - 1-4 NB = 13.7515 1-4 EEL = -637.0212 VDWAALS = 2752.1856 - EELEC = -21246.3562 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59562.6320 - Density = 0.9966 - DV/DL = -14.2546 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 315000 TIME(PS) = 650.000 TEMP(K) = 295.51 PRESS = 0.0 - Etot = -15556.4191 EKtot = 3494.0737 EPtot = -19050.4929 - BOND = 30.1039 ANGLE = 24.9502 DIHED = 11.8932 - 1-4 NB = 13.7515 1-4 EEL = -637.0212 VDWAALS = 2752.1856 - EELEC = -21246.3562 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59562.6320 - Density = 0.9978 - DV/DL = -14.2546 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 310.62 - SC_Etot= 6.4813 SC_EKtot= 6.4813 SC_EPtot = 0.0000 - SC_BOND= 2.5828 SC_ANGLE= 3.3913 SC_DIHED = 3.5688 - SC_14NB= 0.7632 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 316000 TIME(PS) = 652.000 TEMP(K) = 302.33 PRESS = 0.0 - Etot = -15549.8814 EKtot = 3568.3613 EPtot = -19118.2427 - BOND = 29.2747 ANGLE = 16.3278 DIHED = 20.8848 - 1-4 NB = 17.5400 1-4 EEL = -643.2045 VDWAALS = 2798.7576 - EELEC = -21357.8230 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59251.9070 - Density = 1.0018 - DV/DL = 5.5910 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 316000 TIME(PS) = 652.000 TEMP(K) = 302.26 PRESS = 0.0 - Etot = -15544.3841 EKtot = 3573.8586 EPtot = -19118.2427 - BOND = 29.2747 ANGLE = 16.3278 DIHED = 20.8848 - 1-4 NB = 17.5400 1-4 EEL = -643.2045 VDWAALS = 2798.7576 - EELEC = -21357.8230 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59251.9070 - Density = 1.0031 - DV/DL = 5.5910 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 279.07 - SC_Etot= 5.8229 SC_EKtot= 5.8229 SC_EPtot = 0.0000 - SC_BOND= 5.2129 SC_ANGLE= 1.9581 SC_DIHED = 2.9365 - SC_14NB= 0.3659 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 317000 TIME(PS) = 654.000 TEMP(K) = 297.61 PRESS = 0.0 - Etot = -15590.5104 EKtot = 3512.6367 EPtot = -19103.1472 - BOND = 25.8441 ANGLE = 14.8570 DIHED = 14.8830 - 1-4 NB = 16.0775 1-4 EEL = -639.3925 VDWAALS = 2818.6567 - EELEC = -21354.0731 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59364.3977 - Density = 0.9999 - DV/DL = -1.4644 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 317000 TIME(PS) = 654.000 TEMP(K) = 297.29 PRESS = 0.0 - Etot = -15588.0168 EKtot = 3515.1304 EPtot = -19103.1472 - BOND = 25.8441 ANGLE = 14.8570 DIHED = 14.8830 - 1-4 NB = 16.0775 1-4 EEL = -639.3925 VDWAALS = 2818.6567 - EELEC = -21354.0731 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59364.3977 - Density = 1.0012 - DV/DL = -1.4644 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 157.68 - SC_Etot= 3.2900 SC_EKtot= 3.2900 SC_EPtot = 0.0000 - SC_BOND= 1.8617 SC_ANGLE= 1.9447 SC_DIHED = 4.8779 - SC_14NB= 0.4441 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 318000 TIME(PS) = 656.000 TEMP(K) = 300.01 PRESS = 0.0 - Etot = -15557.5215 EKtot = 3541.0166 EPtot = -19098.5381 - BOND = 33.0506 ANGLE = 20.1565 DIHED = 18.1771 - 1-4 NB = 15.6578 1-4 EEL = -635.3227 VDWAALS = 2841.1789 - EELEC = -21391.4364 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59880.6715 - Density = 0.9913 - DV/DL = -15.4657 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 318000 TIME(PS) = 656.000 TEMP(K) = 300.16 PRESS = 0.0 - Etot = -15549.4756 EKtot = 3549.0625 EPtot = -19098.5381 - BOND = 33.0506 ANGLE = 20.1565 DIHED = 18.1771 - 1-4 NB = 15.6578 1-4 EEL = -635.3227 VDWAALS = 2841.1789 - EELEC = -21391.4364 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59880.6715 - Density = 0.9925 - DV/DL = -15.4657 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 461.45 - SC_Etot= 9.6284 SC_EKtot= 9.6284 SC_EPtot = 0.0000 - SC_BOND= 3.0044 SC_ANGLE= 2.3428 SC_DIHED = 5.1922 - SC_14NB= 0.7568 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 319000 TIME(PS) = 658.000 TEMP(K) = 300.71 PRESS = 0.0 - Etot = -15529.9052 EKtot = 3549.2942 EPtot = -19079.1994 - BOND = 36.0283 ANGLE = 19.1821 DIHED = 17.3927 - 1-4 NB = 13.9092 1-4 EEL = -634.1414 VDWAALS = 2728.4688 - EELEC = -21260.0391 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60322.2143 - Density = 0.9840 - DV/DL = -1.3914 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 319000 TIME(PS) = 658.000 TEMP(K) = 300.68 PRESS = 0.0 - Etot = -15524.0517 EKtot = 3555.1477 EPtot = -19079.1994 - BOND = 36.0283 ANGLE = 19.1821 DIHED = 17.3927 - 1-4 NB = 13.9092 1-4 EEL = -634.1414 VDWAALS = 2728.4688 - EELEC = -21260.0391 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60322.2143 - Density = 0.9853 - DV/DL = -1.3914 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 292.07 - SC_Etot= 6.0941 SC_EKtot= 6.0941 SC_EPtot = 0.0000 - SC_BOND= 2.1722 SC_ANGLE= 2.2011 SC_DIHED = 3.0774 - SC_14NB= 1.3591 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 320000 TIME(PS) = 660.000 TEMP(K) = 300.83 PRESS = 0.0 - Etot = -15455.4235 EKtot = 3550.6777 EPtot = -19006.1012 - BOND = 29.3666 ANGLE = 25.4076 DIHED = 13.3291 - 1-4 NB = 14.7245 1-4 EEL = -632.8011 VDWAALS = 2735.5058 - EELEC = -21191.6337 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59784.6769 - Density = 0.9929 - DV/DL = -11.7908 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 320000 TIME(PS) = 660.000 TEMP(K) = 300.76 PRESS = 0.0 - Etot = -15449.9647 EKtot = 3556.1365 EPtot = -19006.1012 - BOND = 29.3666 ANGLE = 25.4076 DIHED = 13.3291 - 1-4 NB = 14.7245 1-4 EEL = -632.8011 VDWAALS = 2735.5058 - EELEC = -21191.6337 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59784.6769 - Density = 0.9941 - DV/DL = -11.7908 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 274.39 - SC_Etot= 5.7253 SC_EKtot= 5.7253 SC_EPtot = 0.0000 - SC_BOND= 2.6654 SC_ANGLE= 3.8714 SC_DIHED = 4.1651 - SC_14NB= 0.6230 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 321000 TIME(PS) = 662.000 TEMP(K) = 303.25 PRESS = 0.0 - Etot = -15430.6089 EKtot = 3579.2263 EPtot = -19009.8352 - BOND = 31.1073 ANGLE = 27.0292 DIHED = 16.7048 - 1-4 NB = 15.8302 1-4 EEL = -644.7814 VDWAALS = 2888.4889 - EELEC = -21344.2143 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59291.2467 - Density = 1.0012 - DV/DL = -1.4172 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 321000 TIME(PS) = 662.000 TEMP(K) = 303.66 PRESS = 0.0 - Etot = -15419.3991 EKtot = 3590.4360 EPtot = -19009.8352 - BOND = 31.1073 ANGLE = 27.0292 DIHED = 16.7048 - 1-4 NB = 15.8302 1-4 EEL = -644.7814 VDWAALS = 2888.4889 - EELEC = -21344.2143 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59291.2467 - Density = 1.0024 - DV/DL = -1.4172 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 580.69 - SC_Etot= 12.1165 SC_EKtot= 12.1165 SC_EPtot = 0.0000 - SC_BOND= 1.3902 SC_ANGLE= 2.0826 SC_DIHED = 5.9987 - SC_14NB= 0.1928 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 322000 TIME(PS) = 664.000 TEMP(K) = 306.88 PRESS = 0.0 - Etot = -15525.3709 EKtot = 3622.1213 EPtot = -19147.4923 - BOND = 29.2268 ANGLE = 26.0574 DIHED = 17.6737 - 1-4 NB = 15.4739 1-4 EEL = -637.8018 VDWAALS = 2816.8743 - EELEC = -21414.9965 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59597.3058 - Density = 0.9960 - DV/DL = 30.2292 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 322000 TIME(PS) = 664.000 TEMP(K) = 306.65 PRESS = 0.0 - Etot = -15521.7415 EKtot = 3625.7507 EPtot = -19147.4923 - BOND = 29.2268 ANGLE = 26.0574 DIHED = 17.6737 - 1-4 NB = 15.4739 1-4 EEL = -637.8018 VDWAALS = 2816.8743 - EELEC = -21414.9965 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59597.3058 - Density = 0.9972 - DV/DL = 30.2292 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 223.51 - SC_Etot= 4.6636 SC_EKtot= 4.6636 SC_EPtot = 0.0000 - SC_BOND= 2.3847 SC_ANGLE= 4.6618 SC_DIHED = 3.4319 - SC_14NB= 0.7339 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 323000 TIME(PS) = 666.000 TEMP(K) = 297.63 PRESS = 0.0 - Etot = -15469.4563 EKtot = 3512.9458 EPtot = -18982.4021 - BOND = 35.0343 ANGLE = 14.0182 DIHED = 19.7029 - 1-4 NB = 14.6254 1-4 EEL = -637.0916 VDWAALS = 2770.2282 - EELEC = -21198.9194 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59810.4501 - Density = 0.9925 - DV/DL = -9.3931 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 323000 TIME(PS) = 666.000 TEMP(K) = 297.35 PRESS = 0.0 - Etot = -15466.5505 EKtot = 3515.8516 EPtot = -18982.4021 - BOND = 35.0343 ANGLE = 14.0182 DIHED = 19.7029 - 1-4 NB = 14.6254 1-4 EEL = -637.0916 VDWAALS = 2770.2282 - EELEC = -21198.9194 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59810.4501 - Density = 0.9937 - DV/DL = -9.3931 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 207.38 - SC_Etot= 4.3272 SC_EKtot= 4.3272 SC_EPtot = 0.0000 - SC_BOND= 2.1312 SC_ANGLE= 1.6137 SC_DIHED = 6.9166 - SC_14NB= 0.4682 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 324000 TIME(PS) = 668.000 TEMP(K) = 299.80 PRESS = 0.0 - Etot = -15440.1850 EKtot = 3538.4971 EPtot = -18978.6821 - BOND = 34.1832 ANGLE = 12.3888 DIHED = 14.4093 - 1-4 NB = 17.5497 1-4 EEL = -640.7920 VDWAALS = 2788.6312 - EELEC = -21205.0523 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59865.3181 - Density = 0.9916 - DV/DL = 31.1399 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 324000 TIME(PS) = 668.000 TEMP(K) = 299.43 PRESS = 0.0 - Etot = -15438.2683 EKtot = 3540.4138 EPtot = -18978.6821 - BOND = 34.1832 ANGLE = 12.3888 DIHED = 14.4093 - 1-4 NB = 17.5497 1-4 EEL = -640.7920 VDWAALS = 2788.6312 - EELEC = -21205.0523 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59865.3181 - Density = 0.9928 - DV/DL = 31.1399 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 159.74 - SC_Etot= 3.3330 SC_EKtot= 3.3330 SC_EPtot = 0.0000 - SC_BOND= 1.9417 SC_ANGLE= 1.1104 SC_DIHED = 4.0426 - SC_14NB= 0.2617 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 325000 TIME(PS) = 670.000 TEMP(K) = 297.79 PRESS = 0.0 - Etot = -15413.5492 EKtot = 3514.8167 EPtot = -18928.3658 - BOND = 27.6128 ANGLE = 14.6954 DIHED = 18.0217 - 1-4 NB = 16.1649 1-4 EEL = -640.9593 VDWAALS = 2760.3841 - EELEC = -21124.2855 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60278.0398 - Density = 0.9848 - DV/DL = -10.7323 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 325000 TIME(PS) = 670.000 TEMP(K) = 298.00 PRESS = 0.0 - Etot = -15404.8363 EKtot = 3523.5295 EPtot = -18928.3658 - BOND = 27.6128 ANGLE = 14.6954 DIHED = 18.0217 - 1-4 NB = 16.1649 1-4 EEL = -640.9593 VDWAALS = 2760.3841 - EELEC = -21124.2855 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60278.0398 - Density = 0.9860 - DV/DL = -10.7323 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 442.31 - SC_Etot= 9.2291 SC_EKtot= 9.2291 SC_EPtot = 0.0000 - SC_BOND= 2.1499 SC_ANGLE= 3.5296 SC_DIHED = 2.8005 - SC_14NB= 1.2546 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 326000 TIME(PS) = 672.000 TEMP(K) = 303.42 PRESS = 0.0 - Etot = -15385.8742 EKtot = 3581.1997 EPtot = -18967.0739 - BOND = 32.3329 ANGLE = 16.1401 DIHED = 19.0907 - 1-4 NB = 15.1685 1-4 EEL = -644.8166 VDWAALS = 2688.8957 - EELEC = -21093.8852 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60105.3975 - Density = 0.9876 - DV/DL = 0.2629 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 326000 TIME(PS) = 672.000 TEMP(K) = 303.08 PRESS = 0.0 - Etot = -15383.5754 EKtot = 3583.4985 EPtot = -18967.0739 - BOND = 32.3329 ANGLE = 16.1401 DIHED = 19.0907 - 1-4 NB = 15.1685 1-4 EEL = -644.8166 VDWAALS = 2688.8957 - EELEC = -21093.8852 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60105.3975 - Density = 0.9888 - DV/DL = 0.2629 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 148.69 - SC_Etot= 3.1025 SC_EKtot= 3.1025 SC_EPtot = 0.0000 - SC_BOND= 4.0612 SC_ANGLE= 1.3027 SC_DIHED = 4.5796 - SC_14NB= 0.6142 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 327000 TIME(PS) = 674.000 TEMP(K) = 300.57 PRESS = 0.0 - Etot = -15426.8810 EKtot = 3547.6284 EPtot = -18974.5094 - BOND = 30.3530 ANGLE = 18.4946 DIHED = 17.8825 - 1-4 NB = 13.2622 1-4 EEL = -637.3655 VDWAALS = 2860.3440 - EELEC = -21277.4803 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59537.4895 - Density = 0.9970 - DV/DL = 0.5861 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 327000 TIME(PS) = 674.000 TEMP(K) = 300.16 PRESS = 0.0 - Etot = -15425.4806 EKtot = 3549.0288 EPtot = -18974.5094 - BOND = 30.3530 ANGLE = 18.4946 DIHED = 17.8825 - 1-4 NB = 13.2622 1-4 EEL = -637.3655 VDWAALS = 2860.3440 - EELEC = -21277.4803 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59537.4895 - Density = 0.9982 - DV/DL = 0.5861 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 189.03 - SC_Etot= 3.9442 SC_EKtot= 3.9442 SC_EPtot = 0.0000 - SC_BOND= 2.9584 SC_ANGLE= 5.6971 SC_DIHED = 5.4598 - SC_14NB= 0.5999 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 328000 TIME(PS) = 676.000 TEMP(K) = 298.07 PRESS = 0.0 - Etot = -15396.8904 EKtot = 3518.0405 EPtot = -18914.9309 - BOND = 29.9448 ANGLE = 20.9247 DIHED = 15.6838 - 1-4 NB = 18.9783 1-4 EEL = -642.8259 VDWAALS = 2804.2626 - EELEC = -21161.8992 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60292.3948 - Density = 0.9845 - DV/DL = -2.9296 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 328000 TIME(PS) = 676.000 TEMP(K) = 298.08 PRESS = 0.0 - Etot = -15390.5237 EKtot = 3524.4072 EPtot = -18914.9309 - BOND = 29.9448 ANGLE = 20.9247 DIHED = 15.6838 - 1-4 NB = 18.9783 1-4 EEL = -642.8259 VDWAALS = 2804.2626 - EELEC = -21161.8992 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60292.3948 - Density = 0.9857 - DV/DL = -2.9296 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 308.44 - SC_Etot= 6.4358 SC_EKtot= 6.4358 SC_EPtot = 0.0000 - SC_BOND= 3.7393 SC_ANGLE= 1.4462 SC_DIHED = 3.5476 - SC_14NB= 0.3025 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 329000 TIME(PS) = 678.000 TEMP(K) = 302.00 PRESS = 0.0 - Etot = -15402.2032 EKtot = 3564.4497 EPtot = -18966.6529 - BOND = 29.7713 ANGLE = 15.2945 DIHED = 16.8070 - 1-4 NB = 14.1273 1-4 EEL = -630.8158 VDWAALS = 2860.5980 - EELEC = -21272.4351 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60671.9510 - Density = 0.9784 - DV/DL = 8.1639 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 329000 TIME(PS) = 678.000 TEMP(K) = 302.09 PRESS = 0.0 - Etot = -15394.7764 EKtot = 3571.8765 EPtot = -18966.6529 - BOND = 29.7713 ANGLE = 15.2945 DIHED = 16.8070 - 1-4 NB = 14.1273 1-4 EEL = -630.8158 VDWAALS = 2860.5980 - EELEC = -21272.4351 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60671.9510 - Density = 0.9796 - DV/DL = 8.1639 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 472.94 - SC_Etot= 9.8681 SC_EKtot= 9.8681 SC_EPtot = 0.0000 - SC_BOND= 1.7802 SC_ANGLE= 2.6196 SC_DIHED = 3.4865 - SC_14NB= 0.4256 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 330000 TIME(PS) = 680.000 TEMP(K) = 302.82 PRESS = 0.0 - Etot = -15490.9731 EKtot = 3574.1455 EPtot = -19065.1186 - BOND = 26.8473 ANGLE = 21.3388 DIHED = 14.7198 - 1-4 NB = 16.2154 1-4 EEL = -642.3838 VDWAALS = 2890.3226 - EELEC = -21392.1787 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60089.6884 - Density = 0.9879 - DV/DL = -13.0623 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 330000 TIME(PS) = 680.000 TEMP(K) = 302.75 PRESS = 0.0 - Etot = -15485.5139 EKtot = 3579.6047 EPtot = -19065.1186 - BOND = 26.8473 ANGLE = 21.3388 DIHED = 14.7198 - 1-4 NB = 16.2154 1-4 EEL = -642.3838 VDWAALS = 2890.3226 - EELEC = -21392.1787 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60089.6884 - Density = 0.9891 - DV/DL = -13.0623 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 333.85 - SC_Etot= 6.9661 SC_EKtot= 6.9661 SC_EPtot = 0.0000 - SC_BOND= 0.9437 SC_ANGLE= 5.4839 SC_DIHED = 2.9965 - SC_14NB= 0.3470 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 331000 TIME(PS) = 682.000 TEMP(K) = 295.49 PRESS = 0.0 - Etot = -15561.0207 EKtot = 3487.6243 EPtot = -19048.6449 - BOND = 34.2300 ANGLE = 13.9374 DIHED = 18.7149 - 1-4 NB = 16.6617 1-4 EEL = -646.9799 VDWAALS = 2823.6060 - EELEC = -21308.8150 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59719.2062 - Density = 0.9940 - DV/DL = -19.5669 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 331000 TIME(PS) = 682.000 TEMP(K) = 295.40 PRESS = 0.0 - Etot = -15555.9513 EKtot = 3492.6936 EPtot = -19048.6449 - BOND = 34.2300 ANGLE = 13.9374 DIHED = 18.7149 - 1-4 NB = 16.6617 1-4 EEL = -646.9799 VDWAALS = 2823.6060 - EELEC = -21308.8150 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59719.2062 - Density = 0.9952 - DV/DL = -19.5669 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 257.62 - SC_Etot= 5.3753 SC_EKtot= 5.3753 SC_EPtot = 0.0000 - SC_BOND= 0.8209 SC_ANGLE= 4.3401 SC_DIHED = 5.1717 - SC_14NB= 0.2669 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 332000 TIME(PS) = 684.000 TEMP(K) = 298.42 PRESS = 0.0 - Etot = -15368.8555 EKtot = 3522.1851 EPtot = -18891.0405 - BOND = 34.6717 ANGLE = 28.2558 DIHED = 13.7344 - 1-4 NB = 13.4310 1-4 EEL = -638.7558 VDWAALS = 2838.9351 - EELEC = -21181.3129 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60402.0518 - Density = 0.9827 - DV/DL = -7.0726 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 332000 TIME(PS) = 684.000 TEMP(K) = 298.12 PRESS = 0.0 - Etot = -15366.1380 EKtot = 3524.9026 EPtot = -18891.0405 - BOND = 34.6717 ANGLE = 28.2558 DIHED = 13.7344 - 1-4 NB = 13.4310 1-4 EEL = -638.7558 VDWAALS = 2838.9351 - EELEC = -21181.3129 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60402.0518 - Density = 0.9840 - DV/DL = -7.0726 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 163.11 - SC_Etot= 3.4035 SC_EKtot= 3.4035 SC_EPtot = 0.0000 - SC_BOND= 1.8611 SC_ANGLE= 6.8233 SC_DIHED = 5.4168 - SC_14NB= 1.1268 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 333000 TIME(PS) = 686.000 TEMP(K) = 296.30 PRESS = 0.0 - Etot = -15587.2609 EKtot = 3497.1660 EPtot = -19084.4269 - BOND = 36.8342 ANGLE = 18.4304 DIHED = 19.1331 - 1-4 NB = 12.7177 1-4 EEL = -636.7037 VDWAALS = 2911.4487 - EELEC = -21446.2874 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59899.2653 - Density = 0.9910 - DV/DL = 17.1515 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 333000 TIME(PS) = 686.000 TEMP(K) = 296.20 PRESS = 0.0 - Etot = -15582.2123 EKtot = 3502.2146 EPtot = -19084.4269 - BOND = 36.8342 ANGLE = 18.4304 DIHED = 19.1331 - 1-4 NB = 12.7177 1-4 EEL = -636.7037 VDWAALS = 2911.4487 - EELEC = -21446.2874 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59899.2653 - Density = 0.9922 - DV/DL = 17.1515 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 311.58 - SC_Etot= 6.5012 SC_EKtot= 6.5012 SC_EPtot = 0.0000 - SC_BOND= 1.2469 SC_ANGLE= 2.9868 SC_DIHED = 2.9462 - SC_14NB= 0.4474 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 334000 TIME(PS) = 688.000 TEMP(K) = 294.81 PRESS = 0.0 - Etot = -15594.5205 EKtot = 3479.6299 EPtot = -19074.1504 - BOND = 26.8164 ANGLE = 18.7832 DIHED = 19.7562 - 1-4 NB = 14.1263 1-4 EEL = -640.5076 VDWAALS = 2922.7067 - EELEC = -21435.8315 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59953.2373 - Density = 0.9901 - DV/DL = 1.5503 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 334000 TIME(PS) = 688.000 TEMP(K) = 294.61 PRESS = 0.0 - Etot = -15590.7861 EKtot = 3483.3643 EPtot = -19074.1504 - BOND = 26.8164 ANGLE = 18.7832 DIHED = 19.7562 - 1-4 NB = 14.1263 1-4 EEL = -640.5076 VDWAALS = 2922.7067 - EELEC = -21435.8315 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59953.2373 - Density = 0.9913 - DV/DL = 1.5503 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 195.34 - SC_Etot= 4.0759 SC_EKtot= 4.0759 SC_EPtot = 0.0000 - SC_BOND= 2.4679 SC_ANGLE= 3.2110 SC_DIHED = 3.8069 - SC_14NB= 0.4679 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 335000 TIME(PS) = 690.000 TEMP(K) = 298.47 PRESS = 0.0 - Etot = -15417.4875 EKtot = 3522.7693 EPtot = -18940.2568 - BOND = 38.6657 ANGLE = 22.5194 DIHED = 24.6276 - 1-4 NB = 15.2623 1-4 EEL = -645.6052 VDWAALS = 2698.1943 - EELEC = -21093.9208 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60169.7728 - Density = 0.9865 - DV/DL = -6.1125 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 335000 TIME(PS) = 690.000 TEMP(K) = 298.48 PRESS = 0.0 - Etot = -15411.0600 EKtot = 3529.1968 EPtot = -18940.2568 - BOND = 38.6657 ANGLE = 22.5194 DIHED = 24.6276 - 1-4 NB = 15.2623 1-4 EEL = -645.6052 VDWAALS = 2698.1943 - EELEC = -21093.9208 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60169.7728 - Density = 0.9878 - DV/DL = -6.1125 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 331.55 - SC_Etot= 6.9179 SC_EKtot= 6.9179 SC_EPtot = 0.0000 - SC_BOND= 0.6556 SC_ANGLE= 2.9476 SC_DIHED = 4.0264 - SC_14NB= 0.4724 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 336000 TIME(PS) = 692.000 TEMP(K) = 297.85 PRESS = 0.0 - Etot = -15520.6984 EKtot = 3515.5107 EPtot = -19036.2091 - BOND = 35.1424 ANGLE = 22.4259 DIHED = 14.7710 - 1-4 NB = 14.2625 1-4 EEL = -640.6907 VDWAALS = 2697.1804 - EELEC = -21179.3006 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59611.9049 - Density = 0.9958 - DV/DL = -1.9333 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 336000 TIME(PS) = 692.000 TEMP(K) = 297.75 PRESS = 0.0 - Etot = -15515.6664 EKtot = 3520.5427 EPtot = -19036.2091 - BOND = 35.1424 ANGLE = 22.4259 DIHED = 14.7710 - 1-4 NB = 14.2625 1-4 EEL = -640.6907 VDWAALS = 2697.1804 - EELEC = -21179.3006 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59611.9049 - Density = 0.9970 - DV/DL = -1.9333 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 254.12 - SC_Etot= 5.3024 SC_EKtot= 5.3024 SC_EPtot = 0.0000 - SC_BOND= 2.8560 SC_ANGLE= 5.1638 SC_DIHED = 3.4004 - SC_14NB= 0.6219 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 337000 TIME(PS) = 694.000 TEMP(K) = 304.88 PRESS = 0.0 - Etot = -15552.8457 EKtot = 3598.5095 EPtot = -19151.3552 - BOND = 30.4122 ANGLE = 17.8681 DIHED = 16.2168 - 1-4 NB = 18.8634 1-4 EEL = -639.9703 VDWAALS = 2891.3096 - EELEC = -21486.0550 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59638.1716 - Density = 0.9953 - DV/DL = 10.2156 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 337000 TIME(PS) = 694.000 TEMP(K) = 304.82 PRESS = 0.0 - Etot = -15547.1684 EKtot = 3604.1868 EPtot = -19151.3552 - BOND = 30.4122 ANGLE = 17.8681 DIHED = 16.2168 - 1-4 NB = 18.8634 1-4 EEL = -639.9703 VDWAALS = 2891.3096 - EELEC = -21486.0550 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59638.1716 - Density = 0.9966 - DV/DL = 10.2156 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 303.36 - SC_Etot= 6.3297 SC_EKtot= 6.3297 SC_EPtot = 0.0000 - SC_BOND= 0.7903 SC_ANGLE= 3.6234 SC_DIHED = 4.1267 - SC_14NB= 0.3441 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 338000 TIME(PS) = 696.000 TEMP(K) = 304.82 PRESS = 0.0 - Etot = -15511.4919 EKtot = 3597.7258 EPtot = -19109.2177 - BOND = 29.8919 ANGLE = 19.6944 DIHED = 17.0067 - 1-4 NB = 14.9097 1-4 EEL = -641.0021 VDWAALS = 2892.8749 - EELEC = -21442.5931 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60239.4306 - Density = 0.9854 - DV/DL = 0.7129 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 338000 TIME(PS) = 696.000 TEMP(K) = 304.77 PRESS = 0.0 - Etot = -15505.6672 EKtot = 3603.5505 EPtot = -19109.2177 - BOND = 29.8919 ANGLE = 19.6944 DIHED = 17.0067 - 1-4 NB = 14.9097 1-4 EEL = -641.0021 VDWAALS = 2892.8749 - EELEC = -21442.5931 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60239.4306 - Density = 0.9866 - DV/DL = 0.7129 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 331.90 - SC_Etot= 6.9252 SC_EKtot= 6.9252 SC_EPtot = 0.0000 - SC_BOND= 2.1378 SC_ANGLE= 1.6819 SC_DIHED = 3.1472 - SC_14NB= 0.4201 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 339000 TIME(PS) = 698.000 TEMP(K) = 296.14 PRESS = 0.0 - Etot = -15536.9303 EKtot = 3495.2852 EPtot = -19032.2154 - BOND = 34.0315 ANGLE = 28.7423 DIHED = 16.3908 - 1-4 NB = 14.8649 1-4 EEL = -645.5230 VDWAALS = 2715.2566 - EELEC = -21195.9786 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60089.6659 - Density = 0.9879 - DV/DL = -10.1564 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 339000 TIME(PS) = 698.000 TEMP(K) = 296.33 PRESS = 0.0 - Etot = -15528.4615 EKtot = 3503.7539 EPtot = -19032.2154 - BOND = 34.0315 ANGLE = 28.7423 DIHED = 16.3908 - 1-4 NB = 14.8649 1-4 EEL = -645.5230 VDWAALS = 2715.2566 - EELEC = -21195.9786 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60089.6659 - Density = 0.9891 - DV/DL = -10.1564 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 426.85 - SC_Etot= 8.9064 SC_EKtot= 8.9064 SC_EPtot = 0.0000 - SC_BOND= 1.5191 SC_ANGLE= 1.9094 SC_DIHED = 3.8736 - SC_14NB= 0.3658 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 340000 TIME(PS) = 700.000 TEMP(K) = 299.84 PRESS = 0.0 - Etot = -15510.4715 EKtot = 3539.0239 EPtot = -19049.4954 - BOND = 32.0342 ANGLE = 16.0301 DIHED = 12.5680 - 1-4 NB = 15.8649 1-4 EEL = -636.7187 VDWAALS = 2716.9521 - EELEC = -21206.2260 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60501.7423 - Density = 0.9811 - DV/DL = 9.5401 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 340000 TIME(PS) = 700.000 TEMP(K) = 299.74 PRESS = 0.0 - Etot = -15505.4822 EKtot = 3544.0132 EPtot = -19049.4954 - BOND = 32.0342 ANGLE = 16.0301 DIHED = 12.5680 - 1-4 NB = 15.8649 1-4 EEL = -636.7187 VDWAALS = 2716.9521 - EELEC = -21206.2260 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60501.7423 - Density = 0.9823 - DV/DL = 9.5401 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 264.99 - SC_Etot= 5.5291 SC_EKtot= 5.5291 SC_EPtot = 0.0000 - SC_BOND= 0.6381 SC_ANGLE= 0.9075 SC_DIHED = 3.4114 - SC_14NB= 0.1767 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 341000 TIME(PS) = 702.000 TEMP(K) = 296.99 PRESS = 0.0 - Etot = -15608.2338 EKtot = 3505.4077 EPtot = -19113.6415 - BOND = 31.0930 ANGLE = 15.1303 DIHED = 15.8030 - 1-4 NB = 14.9008 1-4 EEL = -633.5456 VDWAALS = 2757.2815 - EELEC = -21314.3045 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59603.2867 - Density = 0.9959 - DV/DL = 3.9143 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 341000 TIME(PS) = 702.000 TEMP(K) = 297.16 PRESS = 0.0 - Etot = -15600.0771 EKtot = 3513.5645 EPtot = -19113.6415 - BOND = 31.0930 ANGLE = 15.1303 DIHED = 15.8030 - 1-4 NB = 14.9008 1-4 EEL = -633.5456 VDWAALS = 2757.2815 - EELEC = -21314.3045 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59603.2867 - Density = 0.9971 - DV/DL = 3.9143 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 420.90 - SC_Etot= 8.7823 SC_EKtot= 8.7823 SC_EPtot = 0.0000 - SC_BOND= 2.8254 SC_ANGLE= 5.2412 SC_DIHED = 4.1217 - SC_14NB= 0.6340 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 342000 TIME(PS) = 704.000 TEMP(K) = 299.07 PRESS = 0.0 - Etot = -15572.8204 EKtot = 3529.9482 EPtot = -19102.7686 - BOND = 30.4988 ANGLE = 25.6402 DIHED = 21.2313 - 1-4 NB = 16.4501 1-4 EEL = -641.2847 VDWAALS = 2776.6853 - EELEC = -21331.9896 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60004.6635 - Density = 0.9893 - DV/DL = 4.0103 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 342000 TIME(PS) = 704.000 TEMP(K) = 298.90 PRESS = 0.0 - Etot = -15568.5818 EKtot = 3534.1868 EPtot = -19102.7686 - BOND = 30.4988 ANGLE = 25.6402 DIHED = 21.2313 - 1-4 NB = 16.4501 1-4 EEL = -641.2847 VDWAALS = 2776.6853 - EELEC = -21331.9896 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60004.6635 - Density = 0.9905 - DV/DL = 4.0103 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 234.89 - SC_Etot= 4.9011 SC_EKtot= 4.9011 SC_EPtot = 0.0000 - SC_BOND= 2.4185 SC_ANGLE= 2.9659 SC_DIHED = 3.7941 - SC_14NB= 0.6135 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 343000 TIME(PS) = 706.000 TEMP(K) = 294.29 PRESS = 0.0 - Etot = -15616.4666 EKtot = 3473.4470 EPtot = -19089.9137 - BOND = 29.7051 ANGLE = 18.1828 DIHED = 17.9175 - 1-4 NB = 13.9720 1-4 EEL = -633.8222 VDWAALS = 2750.8426 - EELEC = -21286.7115 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59820.4035 - Density = 0.9923 - DV/DL = 3.5165 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 343000 TIME(PS) = 706.000 TEMP(K) = 294.03 PRESS = 0.0 - Etot = -15613.3665 EKtot = 3476.5471 EPtot = -19089.9137 - BOND = 29.7051 ANGLE = 18.1828 DIHED = 17.9175 - 1-4 NB = 13.9720 1-4 EEL = -633.8222 VDWAALS = 2750.8426 - EELEC = -21286.7115 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59820.4035 - Density = 0.9935 - DV/DL = 3.5165 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 163.34 - SC_Etot= 3.4081 SC_EKtot= 3.4081 SC_EPtot = 0.0000 - SC_BOND= 1.4852 SC_ANGLE= 3.6692 SC_DIHED = 4.1286 - SC_14NB= 0.2366 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 344000 TIME(PS) = 708.000 TEMP(K) = 302.83 PRESS = 0.0 - Etot = -15455.6622 EKtot = 3574.2400 EPtot = -19029.9022 - BOND = 36.6340 ANGLE = 27.5301 DIHED = 15.6153 - 1-4 NB = 16.9838 1-4 EEL = -644.4095 VDWAALS = 2882.6461 - EELEC = -21364.9019 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60010.3219 - Density = 0.9892 - DV/DL = 7.3984 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 344000 TIME(PS) = 708.000 TEMP(K) = 302.89 PRESS = 0.0 - Etot = -15448.5924 EKtot = 3581.3098 EPtot = -19029.9022 - BOND = 36.6340 ANGLE = 27.5301 DIHED = 15.6153 - 1-4 NB = 16.9838 1-4 EEL = -644.4095 VDWAALS = 2882.6461 - EELEC = -21364.9019 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60010.3219 - Density = 0.9904 - DV/DL = 7.3984 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 353.00 - SC_Etot= 7.3655 SC_EKtot= 7.3655 SC_EPtot = 0.0000 - SC_BOND= 4.2846 SC_ANGLE= 2.2877 SC_DIHED = 3.4866 - SC_14NB= 0.9304 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 345000 TIME(PS) = 710.000 TEMP(K) = 300.30 PRESS = 0.0 - Etot = -15444.1519 EKtot = 3544.4663 EPtot = -18988.6182 - BOND = 30.6172 ANGLE = 20.7484 DIHED = 15.6227 - 1-4 NB = 15.6896 1-4 EEL = -640.5364 VDWAALS = 2802.3723 - EELEC = -21233.1319 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59773.3880 - Density = 0.9931 - DV/DL = -4.5538 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 345000 TIME(PS) = 710.000 TEMP(K) = 300.19 PRESS = 0.0 - Etot = -15439.2905 EKtot = 3549.3276 EPtot = -18988.6182 - BOND = 30.6172 ANGLE = 20.7484 DIHED = 15.6227 - 1-4 NB = 15.6896 1-4 EEL = -640.5364 VDWAALS = 2802.3723 - EELEC = -21233.1319 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59773.3880 - Density = 0.9943 - DV/DL = -4.5538 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 243.54 - SC_Etot= 5.0816 SC_EKtot= 5.0816 SC_EPtot = 0.0000 - SC_BOND= 1.1045 SC_ANGLE= 1.7198 SC_DIHED = 4.1007 - SC_14NB= 0.4348 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 346000 TIME(PS) = 712.000 TEMP(K) = 301.35 PRESS = 0.0 - Etot = -15571.9893 EKtot = 3556.8398 EPtot = -19128.8291 - BOND = 30.9665 ANGLE = 16.6693 DIHED = 15.6413 - 1-4 NB = 15.5481 1-4 EEL = -644.4879 VDWAALS = 2787.4465 - EELEC = -21350.6129 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59604.1878 - Density = 0.9959 - DV/DL = 11.7002 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 346000 TIME(PS) = 712.000 TEMP(K) = 301.17 PRESS = 0.0 - Etot = -15567.8421 EKtot = 3560.9871 EPtot = -19128.8291 - BOND = 30.9665 ANGLE = 16.6693 DIHED = 15.6413 - 1-4 NB = 15.5481 1-4 EEL = -644.4879 VDWAALS = 2787.4465 - EELEC = -21350.6129 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59604.1878 - Density = 0.9971 - DV/DL = 11.7002 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 208.83 - SC_Etot= 4.3574 SC_EKtot= 4.3574 SC_EPtot = 0.0000 - SC_BOND= 2.7119 SC_ANGLE= 2.5316 SC_DIHED = 3.6525 - SC_14NB= 0.2451 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 347000 TIME(PS) = 714.000 TEMP(K) = 303.26 PRESS = 0.0 - Etot = -15478.4875 EKtot = 3579.3892 EPtot = -19057.8766 - BOND = 31.5763 ANGLE = 21.1087 DIHED = 23.6088 - 1-4 NB = 14.9336 1-4 EEL = -638.2469 VDWAALS = 2889.1558 - EELEC = -21400.0129 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60252.6031 - Density = 0.9852 - DV/DL = -16.1917 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 347000 TIME(PS) = 714.000 TEMP(K) = 303.18 PRESS = 0.0 - Etot = -15473.1152 EKtot = 3584.7615 EPtot = -19057.8766 - BOND = 31.5763 ANGLE = 21.1087 DIHED = 23.6088 - 1-4 NB = 14.9336 1-4 EEL = -638.2469 VDWAALS = 2889.1558 - EELEC = -21400.0129 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60252.6031 - Density = 0.9864 - DV/DL = -16.1917 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 334.50 - SC_Etot= 6.9794 SC_EKtot= 6.9794 SC_EPtot = 0.0000 - SC_BOND= 4.3655 SC_ANGLE= 0.8504 SC_DIHED = 3.3813 - SC_14NB= 0.3141 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 348000 TIME(PS) = 716.000 TEMP(K) = 299.18 PRESS = 0.0 - Etot = -15350.1771 EKtot = 3531.1663 EPtot = -18881.3434 - BOND = 30.0306 ANGLE = 25.7806 DIHED = 14.6383 - 1-4 NB = 15.5731 1-4 EEL = -642.5088 VDWAALS = 2853.9722 - EELEC = -21178.8294 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60369.0965 - Density = 0.9833 - DV/DL = 10.9289 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 348000 TIME(PS) = 716.000 TEMP(K) = 299.17 PRESS = 0.0 - Etot = -15344.0026 EKtot = 3537.3408 EPtot = -18881.3434 - BOND = 30.0306 ANGLE = 25.7806 DIHED = 14.6383 - 1-4 NB = 15.5731 1-4 EEL = -642.5088 VDWAALS = 2853.9722 - EELEC = -21178.8294 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60369.0965 - Density = 0.9845 - DV/DL = 10.9289 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 301.26 - SC_Etot= 6.2860 SC_EKtot= 6.2860 SC_EPtot = 0.0000 - SC_BOND= 3.4043 SC_ANGLE= 3.1688 SC_DIHED = 5.5865 - SC_14NB= 0.0214 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 349000 TIME(PS) = 718.000 TEMP(K) = 306.59 PRESS = 0.0 - Etot = -15298.5761 EKtot = 3618.6445 EPtot = -18917.2206 - BOND = 33.0460 ANGLE = 21.7011 DIHED = 23.2630 - 1-4 NB = 14.0031 1-4 EEL = -639.6980 VDWAALS = 2789.9404 - EELEC = -21159.4761 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60391.4066 - Density = 0.9829 - DV/DL = -1.0922 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 349000 TIME(PS) = 718.000 TEMP(K) = 306.36 PRESS = 0.0 - Etot = -15294.8944 EKtot = 3622.3262 EPtot = -18917.2206 - BOND = 33.0460 ANGLE = 21.7011 DIHED = 23.2630 - 1-4 NB = 14.0031 1-4 EEL = -639.6980 VDWAALS = 2789.9404 - EELEC = -21159.4761 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60391.4066 - Density = 0.9841 - DV/DL = -1.0922 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 213.82 - SC_Etot= 4.4615 SC_EKtot= 4.4615 SC_EPtot = 0.0000 - SC_BOND= 2.6246 SC_ANGLE= 4.2359 SC_DIHED = 2.9612 - SC_14NB= 1.0486 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 293.25 PRESS = 0.0 - Etot = -15494.9267 EKtot = 3461.1824 EPtot = -18956.1091 - BOND = 29.5114 ANGLE = 17.0581 DIHED = 15.3852 - 1-4 NB = 14.0026 1-4 EEL = -645.0829 VDWAALS = 2796.4723 - EELEC = -21183.4558 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60543.7633 - Density = 0.9804 - DV/DL = 5.8424 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 293.30 PRESS = 0.0 - Etot = -15488.1631 EKtot = 3467.9460 EPtot = -18956.1091 - BOND = 29.5114 ANGLE = 17.0581 DIHED = 15.3852 - 1-4 NB = 14.0026 1-4 EEL = -645.0829 VDWAALS = 2796.4723 - EELEC = -21183.4558 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60543.7633 - Density = 0.9817 - DV/DL = 5.8424 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 350.42 - SC_Etot= 7.3116 SC_EKtot= 7.3116 SC_EPtot = 0.0000 - SC_BOND= 2.6355 SC_ANGLE= 3.3917 SC_DIHED = 3.6690 - SC_14NB= 0.1753 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 298.89 PRESS = 0.0 - Etot = -15484.7154 EKtot = 3527.7619 EPtot = -19012.4773 - BOND = 31.8943 ANGLE = 20.3539 DIHED = 16.8187 - 1-4 NB = 15.1347 1-4 EEL = -640.0371 VDWAALS = 2781.2484 - EELEC = -21237.8902 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59974.2373 - Density = 0.9898 - DV/DL = 2.2478 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.80 PRESS = 0.0 - Etot = 84.7570 EKtot = 44.7971 EPtot = 71.4118 - BOND = 3.8024 ANGLE = 3.6078 DIHED = 3.1715 - 1-4 NB = 1.3915 1-4 EEL = 4.2044 VDWAALS = 72.6504 - EELEC = 118.5143 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 346.4128 - Density = 0.0057 - DV/DL = 10.0962 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 298.81 PRESS = 0.0 - Etot = -15479.3943 EKtot = 3533.0830 EPtot = -19012.4773 - BOND = 31.8943 ANGLE = 20.3539 DIHED = 16.8187 - 1-4 NB = 15.1347 1-4 EEL = -640.0371 VDWAALS = 2781.2484 - EELEC = -21237.8902 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59974.2373 - Density = 0.9910 - DV/DL = 2.2478 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 291.63 - SC_Etot= 16.0401 SC_EKtot= 6.0850 SC_EPtot = 9.9551 - SC_BOND= 2.6845 SC_ANGLE= 2.9190 SC_DIHED = 3.9312 - SC_14NB= 0.5207 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.79 PRESS = 0.0 - Etot = 84.5626 EKtot = 44.7554 EPtot = 71.4118 - BOND = 3.8024 ANGLE = 3.6078 DIHED = 3.1715 - 1-4 NB = 1.3915 1-4 EEL = 4.2044 VDWAALS = 72.6504 - EELEC = 118.5143 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 346.4128 - Density = 0.0057 - DV/DL = 10.0962 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 90.19 - SC_Etot= 3.0788 SC_EKtot= 1.8819 SC_EPtot = 2.4111 - SC_BOND= 1.4397 SC_ANGLE= 1.2933 SC_DIHED = 0.9534 - SC_14NB= 0.2816 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.79 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 2.2293 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3363 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 2.2293 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 351000 TIME(PS) = 722.000 TEMP(K) = 292.58 PRESS = 0.0 - Etot = -15578.9399 EKtot = 3453.3457 EPtot = -19032.2856 - BOND = 32.5946 ANGLE = 31.5671 DIHED = 15.3496 - 1-4 NB = 16.1339 1-4 EEL = -642.0733 VDWAALS = 2773.8949 - EELEC = -21259.7523 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60284.6507 - Density = 0.9847 - DV/DL = -9.5617 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 351000 TIME(PS) = 722.000 TEMP(K) = 292.34 PRESS = 0.0 - Etot = -15575.6814 EKtot = 3456.6042 EPtot = -19032.2856 - BOND = 32.5946 ANGLE = 31.5671 DIHED = 15.3496 - 1-4 NB = 16.1339 1-4 EEL = -642.0733 VDWAALS = 2773.8949 - EELEC = -21259.7523 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60284.6507 - Density = 0.9859 - DV/DL = -9.5617 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 219.74 - SC_Etot= 4.5850 SC_EKtot= 4.5850 SC_EPtot = 0.0000 - SC_BOND= 4.4327 SC_ANGLE= 1.1541 SC_DIHED = 4.1834 - SC_14NB= 0.5348 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 352000 TIME(PS) = 724.000 TEMP(K) = 298.96 PRESS = 0.0 - Etot = -15423.2266 EKtot = 3528.5535 EPtot = -18951.7801 - BOND = 40.6199 ANGLE = 19.1660 DIHED = 8.9608 - 1-4 NB = 15.9329 1-4 EEL = -640.4677 VDWAALS = 2786.4983 - EELEC = -21182.4904 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60778.7788 - Density = 0.9767 - DV/DL = 7.8468 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 352000 TIME(PS) = 724.000 TEMP(K) = 298.88 PRESS = 0.0 - Etot = -15417.9024 EKtot = 3533.8777 EPtot = -18951.7801 - BOND = 40.6199 ANGLE = 19.1660 DIHED = 8.9608 - 1-4 NB = 15.9329 1-4 EEL = -640.4677 VDWAALS = 2786.4983 - EELEC = -21182.4904 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60778.7788 - Density = 0.9779 - DV/DL = 7.8468 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 296.91 - SC_Etot= 6.1952 SC_EKtot= 6.1952 SC_EPtot = 0.0000 - SC_BOND= 2.9393 SC_ANGLE= 2.3829 SC_DIHED = 4.2180 - SC_14NB= 0.3515 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 353000 TIME(PS) = 726.000 TEMP(K) = 296.18 PRESS = 0.0 - Etot = -15541.6597 EKtot = 3495.8428 EPtot = -19037.5025 - BOND = 27.3799 ANGLE = 21.4997 DIHED = 11.3282 - 1-4 NB = 16.2019 1-4 EEL = -641.9903 VDWAALS = 2805.2891 - EELEC = -21277.2110 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60137.0803 - Density = 0.9871 - DV/DL = -2.6043 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 353000 TIME(PS) = 726.000 TEMP(K) = 295.95 PRESS = 0.0 - Etot = -15538.1975 EKtot = 3499.3049 EPtot = -19037.5025 - BOND = 27.3799 ANGLE = 21.4997 DIHED = 11.3282 - 1-4 NB = 16.2019 1-4 EEL = -641.9903 VDWAALS = 2805.2891 - EELEC = -21277.2110 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60137.0803 - Density = 0.9883 - DV/DL = -2.6043 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 176.95 - SC_Etot= 3.6921 SC_EKtot= 3.6921 SC_EPtot = 0.0000 - SC_BOND= 3.9744 SC_ANGLE= 4.3290 SC_DIHED = 4.6493 - SC_14NB= 0.1003 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 354000 TIME(PS) = 728.000 TEMP(K) = 296.16 PRESS = 0.0 - Etot = -15439.7174 EKtot = 3495.5610 EPtot = -18935.2785 - BOND = 31.6578 ANGLE = 16.2871 DIHED = 22.0207 - 1-4 NB = 13.0352 1-4 EEL = -640.6658 VDWAALS = 2804.4132 - EELEC = -21182.0266 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59755.8990 - Density = 0.9934 - DV/DL = 22.3100 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 354000 TIME(PS) = 728.000 TEMP(K) = 296.68 PRESS = 0.0 - Etot = -15427.4154 EKtot = 3507.8630 EPtot = -18935.2785 - BOND = 31.6578 ANGLE = 16.2871 DIHED = 22.0207 - 1-4 NB = 13.0352 1-4 EEL = -640.6658 VDWAALS = 2804.4132 - EELEC = -21182.0266 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59755.8990 - Density = 0.9946 - DV/DL = 22.3100 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 605.81 - SC_Etot= 12.6406 SC_EKtot= 12.6406 SC_EPtot = 0.0000 - SC_BOND= 2.7832 SC_ANGLE= 2.1500 SC_DIHED = 5.3027 - SC_14NB= 0.2302 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 355000 TIME(PS) = 730.000 TEMP(K) = 295.17 PRESS = 0.0 - Etot = -15434.4028 EKtot = 3483.8455 EPtot = -18918.2482 - BOND = 30.5342 ANGLE = 29.0154 DIHED = 13.6505 - 1-4 NB = 16.8584 1-4 EEL = -634.7318 VDWAALS = 2830.9918 - EELEC = -21204.5667 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59630.6442 - Density = 0.9955 - DV/DL = -3.9600 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 355000 TIME(PS) = 730.000 TEMP(K) = 295.02 PRESS = 0.0 - Etot = -15430.0060 EKtot = 3488.2422 EPtot = -18918.2482 - BOND = 30.5342 ANGLE = 29.0154 DIHED = 13.6505 - 1-4 NB = 16.8584 1-4 EEL = -634.7318 VDWAALS = 2830.9918 - EELEC = -21204.5667 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59630.6442 - Density = 0.9967 - DV/DL = -3.9600 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 233.47 - SC_Etot= 4.8716 SC_EKtot= 4.8716 SC_EPtot = 0.0000 - SC_BOND= 1.4943 SC_ANGLE= 3.1757 SC_DIHED = 5.1193 - SC_14NB= 0.8192 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 356000 TIME(PS) = 732.000 TEMP(K) = 299.65 PRESS = 0.0 - Etot = -15597.8108 EKtot = 3536.7837 EPtot = -19134.5945 - BOND = 31.8132 ANGLE = 16.5167 DIHED = 16.6830 - 1-4 NB = 16.6443 1-4 EEL = -639.3261 VDWAALS = 2635.0968 - EELEC = -21212.0224 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59667.0231 - Density = 0.9948 - DV/DL = 10.6795 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 356000 TIME(PS) = 732.000 TEMP(K) = 299.84 PRESS = 0.0 - Etot = -15589.3537 EKtot = 3545.2407 EPtot = -19134.5945 - BOND = 31.8132 ANGLE = 16.5167 DIHED = 16.6830 - 1-4 NB = 16.6443 1-4 EEL = -639.3261 VDWAALS = 2635.0968 - EELEC = -21212.0224 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59667.0231 - Density = 0.9961 - DV/DL = 10.6795 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 408.73 - SC_Etot= 8.5283 SC_EKtot= 8.5283 SC_EPtot = 0.0000 - SC_BOND= 2.7050 SC_ANGLE= 8.0586 SC_DIHED = 4.8960 - SC_14NB= 0.1573 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 357000 TIME(PS) = 734.000 TEMP(K) = 304.77 PRESS = 0.0 - Etot = -15417.3988 EKtot = 3597.1489 EPtot = -19014.5478 - BOND = 27.3424 ANGLE = 19.0762 DIHED = 16.9934 - 1-4 NB = 17.6920 1-4 EEL = -641.0170 VDWAALS = 2772.1343 - EELEC = -21226.7691 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60352.3190 - Density = 0.9836 - DV/DL = 7.1189 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 357000 TIME(PS) = 734.000 TEMP(K) = 304.39 PRESS = 0.0 - Etot = -15415.5087 EKtot = 3599.0391 EPtot = -19014.5478 - BOND = 27.3424 ANGLE = 19.0762 DIHED = 16.9934 - 1-4 NB = 17.6920 1-4 EEL = -641.0170 VDWAALS = 2772.1343 - EELEC = -21226.7691 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60352.3190 - Density = 0.9848 - DV/DL = 7.1189 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 202.78 - SC_Etot= 4.2311 SC_EKtot= 4.2311 SC_EPtot = 0.0000 - SC_BOND= 3.9156 SC_ANGLE= 2.0270 SC_DIHED = 3.8389 - SC_14NB= 0.4374 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 358000 TIME(PS) = 736.000 TEMP(K) = 296.53 PRESS = 0.0 - Etot = -15446.8317 EKtot = 3499.8650 EPtot = -18946.6966 - BOND = 30.5957 ANGLE = 21.1823 DIHED = 11.9757 - 1-4 NB = 14.2451 1-4 EEL = -633.2461 VDWAALS = 2846.6004 - EELEC = -21238.0497 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59950.9883 - Density = 0.9901 - DV/DL = 1.3411 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 358000 TIME(PS) = 736.000 TEMP(K) = 296.53 PRESS = 0.0 - Etot = -15440.5536 EKtot = 3506.1431 EPtot = -18946.6966 - BOND = 30.5957 ANGLE = 21.1823 DIHED = 11.9757 - 1-4 NB = 14.2451 1-4 EEL = -633.2461 VDWAALS = 2846.6004 - EELEC = -21238.0497 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59950.9883 - Density = 0.9914 - DV/DL = 1.3411 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 305.02 - SC_Etot= 6.3644 SC_EKtot= 6.3644 SC_EPtot = 0.0000 - SC_BOND= 5.5119 SC_ANGLE= 4.3183 SC_DIHED = 3.5622 - SC_14NB= 0.5181 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 359000 TIME(PS) = 738.000 TEMP(K) = 294.45 PRESS = 0.0 - Etot = -15615.3446 EKtot = 3475.3384 EPtot = -19090.6830 - BOND = 36.0564 ANGLE = 25.4365 DIHED = 10.8454 - 1-4 NB = 16.6018 1-4 EEL = -647.5939 VDWAALS = 2765.6530 - EELEC = -21297.6823 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59666.2518 - Density = 0.9949 - DV/DL = 1.3716 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 359000 TIME(PS) = 738.000 TEMP(K) = 294.23 PRESS = 0.0 - Etot = -15611.7648 EKtot = 3478.9182 EPtot = -19090.6830 - BOND = 36.0564 ANGLE = 25.4365 DIHED = 10.8454 - 1-4 NB = 16.6018 1-4 EEL = -647.5939 VDWAALS = 2765.6530 - EELEC = -21297.6823 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59666.2518 - Density = 0.9961 - DV/DL = 1.3716 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 196.64 - SC_Etot= 4.1030 SC_EKtot= 4.1030 SC_EPtot = 0.0000 - SC_BOND= 1.6277 SC_ANGLE= 2.1261 SC_DIHED = 3.4810 - SC_14NB= 0.5332 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 360000 TIME(PS) = 740.000 TEMP(K) = 295.44 PRESS = 0.0 - Etot = -15517.3420 EKtot = 3487.0073 EPtot = -19004.3493 - BOND = 29.1166 ANGLE = 21.7294 DIHED = 14.2693 - 1-4 NB = 14.7290 1-4 EEL = -641.7174 VDWAALS = 2823.5190 - EELEC = -21265.9953 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60014.8225 - Density = 0.9891 - DV/DL = 11.4870 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 360000 TIME(PS) = 740.000 TEMP(K) = 295.41 PRESS = 0.0 - Etot = -15511.5148 EKtot = 3492.8345 EPtot = -19004.3493 - BOND = 29.1166 ANGLE = 21.7294 DIHED = 14.2693 - 1-4 NB = 14.7290 1-4 EEL = -641.7174 VDWAALS = 2823.5190 - EELEC = -21265.9953 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60014.8225 - Density = 0.9903 - DV/DL = 11.4870 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 308.87 - SC_Etot= 6.4447 SC_EKtot= 6.4447 SC_EPtot = 0.0000 - SC_BOND= 1.6754 SC_ANGLE= 2.9928 SC_DIHED = 3.4747 - SC_14NB= 0.6969 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 361000 TIME(PS) = 742.000 TEMP(K) = 293.77 PRESS = 0.0 - Etot = -15566.5266 EKtot = 3467.4038 EPtot = -19033.9304 - BOND = 36.1222 ANGLE = 20.2132 DIHED = 12.1523 - 1-4 NB = 14.2642 1-4 EEL = -637.2564 VDWAALS = 2724.9981 - EELEC = -21204.4240 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59816.4168 - Density = 0.9924 - DV/DL = -4.0426 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 361000 TIME(PS) = 742.000 TEMP(K) = 293.74 PRESS = 0.0 - Etot = -15560.8486 EKtot = 3473.0818 EPtot = -19033.9304 - BOND = 36.1222 ANGLE = 20.2132 DIHED = 12.1523 - 1-4 NB = 14.2642 1-4 EEL = -637.2564 VDWAALS = 2724.9981 - EELEC = -21204.4240 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59816.4168 - Density = 0.9936 - DV/DL = -4.0426 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 280.00 - SC_Etot= 5.8424 SC_EKtot= 5.8424 SC_EPtot = 0.0000 - SC_BOND= 3.1756 SC_ANGLE= 3.6982 SC_DIHED = 3.6484 - SC_14NB= 0.2775 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 362000 TIME(PS) = 744.000 TEMP(K) = 297.94 PRESS = 0.0 - Etot = -15440.6905 EKtot = 3516.5112 EPtot = -18957.2017 - BOND = 27.4618 ANGLE = 16.5759 DIHED = 19.7783 - 1-4 NB = 14.9691 1-4 EEL = -638.2834 VDWAALS = 2681.6035 - EELEC = -21079.3069 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60018.9878 - Density = 0.9890 - DV/DL = -2.3678 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 362000 TIME(PS) = 744.000 TEMP(K) = 298.02 PRESS = 0.0 - Etot = -15433.5238 EKtot = 3523.6780 EPtot = -18957.2017 - BOND = 27.4618 ANGLE = 16.5759 DIHED = 19.7783 - 1-4 NB = 14.9691 1-4 EEL = -638.2834 VDWAALS = 2681.6035 - EELEC = -21079.3069 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60018.9878 - Density = 0.9902 - DV/DL = -2.3678 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 343.85 - SC_Etot= 7.1746 SC_EKtot= 7.1746 SC_EPtot = 0.0000 - SC_BOND= 1.8919 SC_ANGLE= 3.0368 SC_DIHED = 4.8536 - SC_14NB= 0.4696 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 363000 TIME(PS) = 746.000 TEMP(K) = 297.65 PRESS = 0.0 - Etot = -15481.6854 EKtot = 3513.1460 EPtot = -18994.8314 - BOND = 32.1904 ANGLE = 19.6713 DIHED = 13.0691 - 1-4 NB = 15.6437 1-4 EEL = -641.4209 VDWAALS = 2783.0129 - EELEC = -21216.9979 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60102.2859 - Density = 0.9876 - DV/DL = 13.2996 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 363000 TIME(PS) = 746.000 TEMP(K) = 297.63 PRESS = 0.0 - Etot = -15475.7079 EKtot = 3519.1235 EPtot = -18994.8314 - BOND = 32.1904 ANGLE = 19.6713 DIHED = 13.0691 - 1-4 NB = 15.6437 1-4 EEL = -641.4209 VDWAALS = 2783.0129 - EELEC = -21216.9979 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60102.2859 - Density = 0.9889 - DV/DL = 13.2996 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 299.96 - SC_Etot= 6.2588 SC_EKtot= 6.2588 SC_EPtot = 0.0000 - SC_BOND= 1.2742 SC_ANGLE= 1.6022 SC_DIHED = 2.9034 - SC_14NB= 0.6588 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 364000 TIME(PS) = 748.000 TEMP(K) = 298.10 PRESS = 0.0 - Etot = -15552.9521 EKtot = 3518.4573 EPtot = -19071.4094 - BOND = 31.0000 ANGLE = 19.9305 DIHED = 15.3761 - 1-4 NB = 16.3396 1-4 EEL = -648.4515 VDWAALS = 2795.5663 - EELEC = -21301.1702 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59978.3683 - Density = 0.9897 - DV/DL = -2.4782 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 364000 TIME(PS) = 748.000 TEMP(K) = 297.91 PRESS = 0.0 - Etot = -15549.0400 EKtot = 3522.3694 EPtot = -19071.4094 - BOND = 31.0000 ANGLE = 19.9305 DIHED = 15.3761 - 1-4 NB = 16.3396 1-4 EEL = -648.4515 VDWAALS = 2795.5663 - EELEC = -21301.1702 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59978.3683 - Density = 0.9909 - DV/DL = -2.4782 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 317.36 - SC_Etot= 6.6220 SC_EKtot= 6.6220 SC_EPtot = 0.0000 - SC_BOND= 1.4318 SC_ANGLE= 1.9866 SC_DIHED = 3.8420 - SC_14NB= 0.6372 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 365000 TIME(PS) = 750.000 TEMP(K) = 298.99 PRESS = 0.0 - Etot = -15385.8026 EKtot = 3528.9866 EPtot = -18914.7892 - BOND = 33.8066 ANGLE = 14.4896 DIHED = 16.3304 - 1-4 NB = 16.7726 1-4 EEL = -642.2104 VDWAALS = 2744.9155 - EELEC = -21098.8936 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60206.4498 - Density = 0.9859 - DV/DL = 10.3866 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 365000 TIME(PS) = 750.000 TEMP(K) = 298.85 PRESS = 0.0 - Etot = -15381.1908 EKtot = 3533.5984 EPtot = -18914.7892 - BOND = 33.8066 ANGLE = 14.4896 DIHED = 16.3304 - 1-4 NB = 16.7726 1-4 EEL = -642.2104 VDWAALS = 2744.9155 - EELEC = -21098.8936 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60206.4498 - Density = 0.9872 - DV/DL = 10.3866 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 266.81 - SC_Etot= 5.5671 SC_EKtot= 5.5671 SC_EPtot = 0.0000 - SC_BOND= 2.8489 SC_ANGLE= 2.4283 SC_DIHED = 3.0136 - SC_14NB= 0.2122 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 366000 TIME(PS) = 752.000 TEMP(K) = 301.99 PRESS = 0.0 - Etot = -15417.2479 EKtot = 3564.3977 EPtot = -18981.6456 - BOND = 31.2574 ANGLE = 19.0553 DIHED = 18.0505 - 1-4 NB = 14.0049 1-4 EEL = -636.3471 VDWAALS = 2758.2580 - EELEC = -21185.9247 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59796.8950 - Density = 0.9927 - DV/DL = 16.7398 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 366000 TIME(PS) = 752.000 TEMP(K) = 302.13 PRESS = 0.0 - Etot = -15409.2711 EKtot = 3572.3745 EPtot = -18981.6456 - BOND = 31.2574 ANGLE = 19.0553 DIHED = 18.0505 - 1-4 NB = 14.0049 1-4 EEL = -636.3471 VDWAALS = 2758.2580 - EELEC = -21185.9247 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59796.8950 - Density = 0.9939 - DV/DL = 16.7398 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 387.16 - SC_Etot= 8.0783 SC_EKtot= 8.0783 SC_EPtot = 0.0000 - SC_BOND= 4.3108 SC_ANGLE= 2.3390 SC_DIHED = 3.0574 - SC_14NB= 0.3442 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 367000 TIME(PS) = 754.000 TEMP(K) = 293.14 PRESS = 0.0 - Etot = -15551.7619 EKtot = 3459.9526 EPtot = -19011.7145 - BOND = 33.1238 ANGLE = 19.2302 DIHED = 17.3892 - 1-4 NB = 14.5202 1-4 EEL = -642.4389 VDWAALS = 2774.3848 - EELEC = -21227.9239 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59728.9989 - Density = 0.9938 - DV/DL = 9.9933 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 367000 TIME(PS) = 754.000 TEMP(K) = 292.93 PRESS = 0.0 - Etot = -15548.2138 EKtot = 3463.5007 EPtot = -19011.7145 - BOND = 33.1238 ANGLE = 19.2302 DIHED = 17.3892 - 1-4 NB = 14.5202 1-4 EEL = -642.4389 VDWAALS = 2774.3848 - EELEC = -21227.9239 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59728.9989 - Density = 0.9950 - DV/DL = 9.9933 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 180.95 - SC_Etot= 3.7755 SC_EKtot= 3.7755 SC_EPtot = 0.0000 - SC_BOND= 5.6412 SC_ANGLE= 2.4880 SC_DIHED = 3.4439 - SC_14NB= 0.7006 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 368000 TIME(PS) = 756.000 TEMP(K) = 298.08 PRESS = 0.0 - Etot = -15608.2843 EKtot = 3518.2671 EPtot = -19126.5514 - BOND = 34.8351 ANGLE = 29.3611 DIHED = 16.9465 - 1-4 NB = 18.2191 1-4 EEL = -645.1866 VDWAALS = 2941.7204 - EELEC = -21522.4470 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59586.3441 - Density = 0.9962 - DV/DL = -21.3072 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 368000 TIME(PS) = 756.000 TEMP(K) = 298.07 PRESS = 0.0 - Etot = -15602.2443 EKtot = 3524.3071 EPtot = -19126.5514 - BOND = 34.8351 ANGLE = 29.3611 DIHED = 16.9465 - 1-4 NB = 18.2191 1-4 EEL = -645.1866 VDWAALS = 2941.7204 - EELEC = -21522.4470 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59586.3441 - Density = 0.9974 - DV/DL = -21.3072 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 349.20 - SC_Etot= 7.2862 SC_EKtot= 7.2862 SC_EPtot = 0.0000 - SC_BOND= 4.1307 SC_ANGLE= 1.2025 SC_DIHED = 4.0449 - SC_14NB= 1.3182 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 369000 TIME(PS) = 758.000 TEMP(K) = 297.94 PRESS = 0.0 - Etot = -15584.9416 EKtot = 3516.5178 EPtot = -19101.4594 - BOND = 30.1583 ANGLE = 16.8748 DIHED = 15.6191 - 1-4 NB = 15.0360 1-4 EEL = -641.2683 VDWAALS = 2736.2498 - EELEC = -21274.1291 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60364.1960 - Density = 0.9834 - DV/DL = -8.3572 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 369000 TIME(PS) = 758.000 TEMP(K) = 297.81 PRESS = 0.0 - Etot = -15580.1616 EKtot = 3521.2979 EPtot = -19101.4594 - BOND = 30.1583 ANGLE = 16.8748 DIHED = 15.6191 - 1-4 NB = 15.0360 1-4 EEL = -641.2683 VDWAALS = 2736.2498 - EELEC = -21274.1291 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60364.1960 - Density = 0.9846 - DV/DL = -8.3572 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 285.67 - SC_Etot= 5.9607 SC_EKtot= 5.9607 SC_EPtot = 0.0000 - SC_BOND= 0.8511 SC_ANGLE= 1.6230 SC_DIHED = 3.0766 - SC_14NB= 0.4571 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 370000 TIME(PS) = 760.000 TEMP(K) = 293.24 PRESS = 0.0 - Etot = -15584.8313 EKtot = 3461.0469 EPtot = -19045.8782 - BOND = 32.1000 ANGLE = 17.5836 DIHED = 10.6678 - 1-4 NB = 13.8826 1-4 EEL = -633.0218 VDWAALS = 2731.4293 - EELEC = -21218.5197 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60192.8921 - Density = 0.9862 - DV/DL = 1.8035 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 370000 TIME(PS) = 760.000 TEMP(K) = 293.12 PRESS = 0.0 - Etot = -15580.1262 EKtot = 3465.7520 EPtot = -19045.8782 - BOND = 32.1000 ANGLE = 17.5836 DIHED = 10.6678 - 1-4 NB = 13.8826 1-4 EEL = -633.0218 VDWAALS = 2731.4293 - EELEC = -21218.5197 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60192.8921 - Density = 0.9874 - DV/DL = 1.8035 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 241.04 - SC_Etot= 5.0295 SC_EKtot= 5.0295 SC_EPtot = 0.0000 - SC_BOND= 2.0931 SC_ANGLE= 2.9286 SC_DIHED = 3.2126 - SC_14NB= 0.1979 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 371000 TIME(PS) = 762.000 TEMP(K) = 302.10 PRESS = 0.0 - Etot = -15422.0611 EKtot = 3565.6218 EPtot = -18987.6829 - BOND = 36.1676 ANGLE = 21.1721 DIHED = 16.4886 - 1-4 NB = 18.3352 1-4 EEL = -638.1340 VDWAALS = 2857.0645 - EELEC = -21298.7769 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59932.0278 - Density = 0.9904 - DV/DL = -3.9615 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 371000 TIME(PS) = 762.000 TEMP(K) = 302.17 PRESS = 0.0 - Etot = -15414.8809 EKtot = 3572.8020 EPtot = -18987.6829 - BOND = 36.1676 ANGLE = 21.1721 DIHED = 16.4886 - 1-4 NB = 18.3352 1-4 EEL = -638.1340 VDWAALS = 2857.0645 - EELEC = -21298.7769 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59932.0278 - Density = 0.9917 - DV/DL = -3.9615 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 363.27 - SC_Etot= 7.5797 SC_EKtot= 7.5797 SC_EPtot = 0.0000 - SC_BOND= 3.1159 SC_ANGLE= 3.6719 SC_DIHED = 3.7869 - SC_14NB= 0.8543 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 372000 TIME(PS) = 764.000 TEMP(K) = 303.85 PRESS = 0.0 - Etot = -15315.9953 EKtot = 3586.2927 EPtot = -18902.2881 - BOND = 30.7515 ANGLE = 20.9939 DIHED = 18.2068 - 1-4 NB = 12.8506 1-4 EEL = -635.6965 VDWAALS = 2720.0599 - EELEC = -21069.4543 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60026.3656 - Density = 0.9889 - DV/DL = 5.5553 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 372000 TIME(PS) = 764.000 TEMP(K) = 303.58 PRESS = 0.0 - Etot = -15312.8213 EKtot = 3589.4668 EPtot = -18902.2881 - BOND = 30.7515 ANGLE = 20.9939 DIHED = 18.2068 - 1-4 NB = 12.8506 1-4 EEL = -635.6965 VDWAALS = 2720.0599 - EELEC = -21069.4543 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60026.3656 - Density = 0.9901 - DV/DL = 5.5553 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 172.80 - SC_Etot= 3.6055 SC_EKtot= 3.6055 SC_EPtot = 0.0000 - SC_BOND= 1.5257 SC_ANGLE= 2.2670 SC_DIHED = 3.0405 - SC_14NB= 0.1936 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 373000 TIME(PS) = 766.000 TEMP(K) = 303.51 PRESS = 0.0 - Etot = -15400.8988 EKtot = 3582.2585 EPtot = -18983.1574 - BOND = 36.3837 ANGLE = 16.3643 DIHED = 13.0141 - 1-4 NB = 16.9001 1-4 EEL = -641.9564 VDWAALS = 2808.1278 - EELEC = -21231.9909 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60413.1400 - Density = 0.9826 - DV/DL = 13.3919 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 373000 TIME(PS) = 766.000 TEMP(K) = 303.64 PRESS = 0.0 - Etot = -15392.9940 EKtot = 3590.1633 EPtot = -18983.1574 - BOND = 36.3837 ANGLE = 16.3643 DIHED = 13.0141 - 1-4 NB = 16.9001 1-4 EEL = -641.9564 VDWAALS = 2808.1278 - EELEC = -21231.9909 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60413.1400 - Density = 0.9838 - DV/DL = 13.3919 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 394.17 - SC_Etot= 8.2246 SC_EKtot= 8.2246 SC_EPtot = 0.0000 - SC_BOND= 2.1593 SC_ANGLE= 2.1275 SC_DIHED = 3.9619 - SC_14NB= 0.3448 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 374000 TIME(PS) = 768.000 TEMP(K) = 298.22 PRESS = 0.0 - Etot = -15526.8437 EKtot = 3519.8613 EPtot = -19046.7050 - BOND = 32.8529 ANGLE = 15.6627 DIHED = 15.9834 - 1-4 NB = 15.7650 1-4 EEL = -645.8742 VDWAALS = 2690.2634 - EELEC = -21171.3582 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60189.0260 - Density = 0.9862 - DV/DL = -0.3420 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 374000 TIME(PS) = 768.000 TEMP(K) = 298.12 PRESS = 0.0 - Etot = -15521.7572 EKtot = 3524.9478 EPtot = -19046.7050 - BOND = 32.8529 ANGLE = 15.6627 DIHED = 15.9834 - 1-4 NB = 15.7650 1-4 EEL = -645.8742 VDWAALS = 2690.2634 - EELEC = -21171.3582 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60189.0260 - Density = 0.9874 - DV/DL = -0.3420 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 246.84 - SC_Etot= 5.1504 SC_EKtot= 5.1504 SC_EPtot = 0.0000 - SC_BOND= 4.5758 SC_ANGLE= 2.3523 SC_DIHED = 2.4335 - SC_14NB= 0.2691 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 375000 TIME(PS) = 770.000 TEMP(K) = 298.84 PRESS = 0.0 - Etot = -15443.5385 EKtot = 3527.1907 EPtot = -18970.7292 - BOND = 27.5826 ANGLE = 16.8191 DIHED = 14.5171 - 1-4 NB = 16.1412 1-4 EEL = -635.7406 VDWAALS = 2734.9019 - EELEC = -21144.9504 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60344.4100 - Density = 0.9837 - DV/DL = 1.8425 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 375000 TIME(PS) = 770.000 TEMP(K) = 298.58 PRESS = 0.0 - Etot = -15440.4077 EKtot = 3530.3215 EPtot = -18970.7292 - BOND = 27.5826 ANGLE = 16.8191 DIHED = 14.5171 - 1-4 NB = 16.1412 1-4 EEL = -635.7406 VDWAALS = 2734.9019 - EELEC = -21144.9504 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60344.4100 - Density = 0.9849 - DV/DL = 1.8425 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 191.92 - SC_Etot= 4.0046 SC_EKtot= 4.0046 SC_EPtot = 0.0000 - SC_BOND= 1.3802 SC_ANGLE= 2.4577 SC_DIHED = 4.3160 - SC_14NB= 1.1122 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 376000 TIME(PS) = 772.000 TEMP(K) = 300.79 PRESS = 0.0 - Etot = -15449.9050 EKtot = 3550.2458 EPtot = -19000.1508 - BOND = 29.0534 ANGLE = 20.1449 DIHED = 15.0418 - 1-4 NB = 13.1230 1-4 EEL = -633.9426 VDWAALS = 2657.9090 - EELEC = -21101.4805 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59936.1708 - Density = 0.9904 - DV/DL = 12.7367 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 376000 TIME(PS) = 772.000 TEMP(K) = 300.70 PRESS = 0.0 - Etot = -15444.7102 EKtot = 3555.4407 EPtot = -19000.1508 - BOND = 29.0534 ANGLE = 20.1449 DIHED = 15.0418 - 1-4 NB = 13.1230 1-4 EEL = -633.9426 VDWAALS = 2657.9090 - EELEC = -21101.4805 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59936.1708 - Density = 0.9916 - DV/DL = 12.7367 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 347.85 - SC_Etot= 7.2580 SC_EKtot= 7.2580 SC_EPtot = 0.0000 - SC_BOND= 2.4333 SC_ANGLE= 5.0201 SC_DIHED = 3.2360 - SC_14NB= 1.0136 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 377000 TIME(PS) = 774.000 TEMP(K) = 296.11 PRESS = 0.0 - Etot = -15469.4511 EKtot = 3494.9753 EPtot = -18964.4264 - BOND = 30.5965 ANGLE = 23.2750 DIHED = 21.0649 - 1-4 NB = 16.1110 1-4 EEL = -645.0911 VDWAALS = 2894.0487 - EELEC = -21304.4314 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59653.1209 - Density = 0.9951 - DV/DL = 12.5560 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 377000 TIME(PS) = 774.000 TEMP(K) = 296.26 PRESS = 0.0 - Etot = -15461.5209 EKtot = 3502.9055 EPtot = -18964.4264 - BOND = 30.5965 ANGLE = 23.2750 DIHED = 21.0649 - 1-4 NB = 16.1110 1-4 EEL = -645.0911 VDWAALS = 2894.0487 - EELEC = -21304.4314 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59653.1209 - Density = 0.9963 - DV/DL = 12.5560 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 392.23 - SC_Etot= 8.1841 SC_EKtot= 8.1841 SC_EPtot = 0.0000 - SC_BOND= 2.5495 SC_ANGLE= 2.5904 SC_DIHED = 2.8755 - SC_14NB= 0.1479 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 378000 TIME(PS) = 776.000 TEMP(K) = 300.26 PRESS = 0.0 - Etot = -15377.4315 EKtot = 3543.9387 EPtot = -18921.3702 - BOND = 26.3774 ANGLE = 18.2877 DIHED = 19.9387 - 1-4 NB = 13.5808 1-4 EEL = -636.8625 VDWAALS = 2724.8769 - EELEC = -21087.5692 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59949.5999 - Density = 0.9902 - DV/DL = 3.2457 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 378000 TIME(PS) = 776.000 TEMP(K) = 300.39 PRESS = 0.0 - Etot = -15369.5631 EKtot = 3551.8071 EPtot = -18921.3702 - BOND = 26.3774 ANGLE = 18.2877 DIHED = 19.9387 - 1-4 NB = 13.5808 1-4 EEL = -636.8625 VDWAALS = 2724.8769 - EELEC = -21087.5692 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59949.5999 - Density = 0.9914 - DV/DL = 3.2457 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 421.01 - SC_Etot= 8.7845 SC_EKtot= 8.7845 SC_EPtot = 0.0000 - SC_BOND= 2.2767 SC_ANGLE= 3.3808 SC_DIHED = 3.2039 - SC_14NB= 0.3058 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 379000 TIME(PS) = 778.000 TEMP(K) = 289.58 PRESS = 0.0 - Etot = -15692.1723 EKtot = 3417.9456 EPtot = -19110.1179 - BOND = 29.3268 ANGLE = 14.9147 DIHED = 17.0789 - 1-4 NB = 13.8239 1-4 EEL = -630.5581 VDWAALS = 2842.7848 - EELEC = -21397.4889 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60551.6236 - Density = 0.9803 - DV/DL = 12.9208 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 379000 TIME(PS) = 778.000 TEMP(K) = 289.82 PRESS = 0.0 - Etot = -15683.3862 EKtot = 3426.7317 EPtot = -19110.1179 - BOND = 29.3268 ANGLE = 14.9147 DIHED = 17.0789 - 1-4 NB = 13.8239 1-4 EEL = -630.5581 VDWAALS = 2842.7848 - EELEC = -21397.4889 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60551.6236 - Density = 0.9815 - DV/DL = 12.9208 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 480.48 - SC_Etot= 10.0255 SC_EKtot= 10.0255 SC_EPtot = 0.0000 - SC_BOND= 3.7000 SC_ANGLE= 2.7367 SC_DIHED = 4.8475 - SC_14NB= 0.6150 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 380000 TIME(PS) = 780.000 TEMP(K) = 295.87 PRESS = 0.0 - Etot = -15580.5814 EKtot = 3492.1694 EPtot = -19072.7508 - BOND = 27.7155 ANGLE = 21.1211 DIHED = 15.1464 - 1-4 NB = 13.4455 1-4 EEL = -636.2087 VDWAALS = 2770.3775 - EELEC = -21284.3481 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60599.9094 - Density = 0.9795 - DV/DL = -7.2448 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 380000 TIME(PS) = 780.000 TEMP(K) = 295.82 PRESS = 0.0 - Etot = -15575.0677 EKtot = 3497.6831 EPtot = -19072.7508 - BOND = 27.7155 ANGLE = 21.1211 DIHED = 15.1464 - 1-4 NB = 13.4455 1-4 EEL = -636.2087 VDWAALS = 2770.3775 - EELEC = -21284.3481 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60599.9094 - Density = 0.9807 - DV/DL = -7.2448 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 270.23 - SC_Etot= 5.6385 SC_EKtot= 5.6385 SC_EPtot = 0.0000 - SC_BOND= 2.2907 SC_ANGLE= 2.1424 SC_DIHED = 3.9918 - SC_14NB= 0.9867 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 381000 TIME(PS) = 782.000 TEMP(K) = 305.37 PRESS = 0.0 - Etot = -15398.2810 EKtot = 3604.2830 EPtot = -19002.5640 - BOND = 26.5977 ANGLE = 20.3903 DIHED = 9.1330 - 1-4 NB = 18.2323 1-4 EEL = -639.2141 VDWAALS = 2778.8466 - EELEC = -21216.5497 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60168.0192 - Density = 0.9866 - DV/DL = -0.4311 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 381000 TIME(PS) = 782.000 TEMP(K) = 305.18 PRESS = 0.0 - Etot = -15394.1746 EKtot = 3608.3894 EPtot = -19002.5640 - BOND = 26.5977 ANGLE = 20.3903 DIHED = 9.1330 - 1-4 NB = 18.2323 1-4 EEL = -639.2141 VDWAALS = 2778.8466 - EELEC = -21216.5497 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60168.0192 - Density = 0.9878 - DV/DL = -0.4311 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 277.58 - SC_Etot= 5.7919 SC_EKtot= 5.7919 SC_EPtot = 0.0000 - SC_BOND= 3.1932 SC_ANGLE= 1.6379 SC_DIHED = 3.2834 - SC_14NB= 0.4985 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 382000 TIME(PS) = 784.000 TEMP(K) = 296.08 PRESS = 0.0 - Etot = -15427.0192 EKtot = 3494.5837 EPtot = -18921.6029 - BOND = 34.0597 ANGLE = 20.4336 DIHED = 14.1893 - 1-4 NB = 13.5115 1-4 EEL = -639.5024 VDWAALS = 2757.6511 - EELEC = -21121.9458 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60599.8955 - Density = 0.9795 - DV/DL = 10.0523 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 382000 TIME(PS) = 784.000 TEMP(K) = 295.98 PRESS = 0.0 - Etot = -15421.9505 EKtot = 3499.6523 EPtot = -18921.6029 - BOND = 34.0597 ANGLE = 20.4336 DIHED = 14.1893 - 1-4 NB = 13.5115 1-4 EEL = -639.5024 VDWAALS = 2757.6511 - EELEC = -21121.9458 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60599.8955 - Density = 0.9807 - DV/DL = 10.0523 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 257.03 - SC_Etot= 5.3631 SC_EKtot= 5.3631 SC_EPtot = 0.0000 - SC_BOND= 4.7820 SC_ANGLE= 5.0682 SC_DIHED = 3.7769 - SC_14NB= -0.0305 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 383000 TIME(PS) = 786.000 TEMP(K) = 299.91 PRESS = 0.0 - Etot = -15429.3849 EKtot = 3539.7761 EPtot = -18969.1611 - BOND = 28.7629 ANGLE = 21.1828 DIHED = 12.7635 - 1-4 NB = 14.6167 1-4 EEL = -636.3897 VDWAALS = 2783.1230 - EELEC = -21193.2203 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60454.0692 - Density = 0.9819 - DV/DL = 6.8480 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 383000 TIME(PS) = 786.000 TEMP(K) = 299.87 PRESS = 0.0 - Etot = -15423.5646 EKtot = 3545.5964 EPtot = -18969.1611 - BOND = 28.7629 ANGLE = 21.1828 DIHED = 12.7635 - 1-4 NB = 14.6167 1-4 EEL = -636.3897 VDWAALS = 2783.1230 - EELEC = -21193.2203 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60454.0692 - Density = 0.9831 - DV/DL = 6.8480 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 296.24 - SC_Etot= 6.1811 SC_EKtot= 6.1811 SC_EPtot = 0.0000 - SC_BOND= 4.4058 SC_ANGLE= 5.0441 SC_DIHED = 3.6153 - SC_14NB= 0.1779 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 384000 TIME(PS) = 788.000 TEMP(K) = 300.07 PRESS = 0.0 - Etot = -15442.9043 EKtot = 3541.6472 EPtot = -18984.5515 - BOND = 26.2603 ANGLE = 19.9117 DIHED = 20.2636 - 1-4 NB = 15.9770 1-4 EEL = -644.7927 VDWAALS = 2824.7583 - EELEC = -21246.9297 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60762.9538 - Density = 0.9769 - DV/DL = 0.6156 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 384000 TIME(PS) = 788.000 TEMP(K) = 299.92 PRESS = 0.0 - Etot = -15438.3584 EKtot = 3546.1931 EPtot = -18984.5515 - BOND = 26.2603 ANGLE = 19.9117 DIHED = 20.2636 - 1-4 NB = 15.9770 1-4 EEL = -644.7927 VDWAALS = 2824.7583 - EELEC = -21246.9297 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60762.9538 - Density = 0.9781 - DV/DL = 0.6156 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 279.30 - SC_Etot= 5.8278 SC_EKtot= 5.8278 SC_EPtot = 0.0000 - SC_BOND= 3.6688 SC_ANGLE= 5.3657 SC_DIHED = 4.2699 - SC_14NB= 0.3924 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 385000 TIME(PS) = 790.000 TEMP(K) = 300.71 PRESS = 0.0 - Etot = -15443.8471 EKtot = 3549.2588 EPtot = -18993.1059 - BOND = 34.3621 ANGLE = 24.1576 DIHED = 15.6654 - 1-4 NB = 13.1804 1-4 EEL = -633.1633 VDWAALS = 2747.9209 - EELEC = -21195.2291 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60811.6822 - Density = 0.9761 - DV/DL = 2.9597 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 385000 TIME(PS) = 790.000 TEMP(K) = 300.54 PRESS = 0.0 - Etot = -15439.6206 EKtot = 3553.4854 EPtot = -18993.1059 - BOND = 34.3621 ANGLE = 24.1576 DIHED = 15.6654 - 1-4 NB = 13.1804 1-4 EEL = -633.1633 VDWAALS = 2747.9209 - EELEC = -21195.2291 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60811.6822 - Density = 0.9773 - DV/DL = 2.9597 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 208.54 - SC_Etot= 4.3512 SC_EKtot= 4.3512 SC_EPtot = 0.0000 - SC_BOND= 1.7966 SC_ANGLE= 1.7849 SC_DIHED = 3.2387 - SC_14NB= 0.6383 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 386000 TIME(PS) = 792.000 TEMP(K) = 301.10 PRESS = 0.0 - Etot = -15506.4109 EKtot = 3553.8262 EPtot = -19060.2371 - BOND = 26.8930 ANGLE = 28.8113 DIHED = 19.9491 - 1-4 NB = 14.9135 1-4 EEL = -637.6156 VDWAALS = 2890.2649 - EELEC = -21403.4532 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60324.4035 - Density = 0.9840 - DV/DL = 10.5095 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 386000 TIME(PS) = 792.000 TEMP(K) = 300.97 PRESS = 0.0 - Etot = -15501.6082 EKtot = 3558.6289 EPtot = -19060.2371 - BOND = 26.8930 ANGLE = 28.8113 DIHED = 19.9491 - 1-4 NB = 14.9135 1-4 EEL = -637.6156 VDWAALS = 2890.2649 - EELEC = -21403.4532 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60324.4035 - Density = 0.9852 - DV/DL = 10.5095 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 236.84 - SC_Etot= 4.9418 SC_EKtot= 4.9418 SC_EPtot = 0.0000 - SC_BOND= 1.0944 SC_ANGLE= 4.1412 SC_DIHED = 5.7006 - SC_14NB= 0.9682 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 387000 TIME(PS) = 794.000 TEMP(K) = 302.47 PRESS = 0.0 - Etot = -15386.5592 EKtot = 3570.0176 EPtot = -18956.5767 - BOND = 35.6546 ANGLE = 20.3426 DIHED = 16.0782 - 1-4 NB = 15.2359 1-4 EEL = -640.9815 VDWAALS = 2755.5558 - EELEC = -21158.4623 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60273.1694 - Density = 0.9848 - DV/DL = 10.7668 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 387000 TIME(PS) = 794.000 TEMP(K) = 302.28 PRESS = 0.0 - Etot = -15382.5201 EKtot = 3574.0566 EPtot = -18956.5767 - BOND = 35.6546 ANGLE = 20.3426 DIHED = 16.0782 - 1-4 NB = 15.2359 1-4 EEL = -640.9815 VDWAALS = 2755.5558 - EELEC = -21158.4623 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60273.1694 - Density = 0.9861 - DV/DL = 10.7668 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 200.79 - SC_Etot= 4.1896 SC_EKtot= 4.1896 SC_EPtot = 0.0000 - SC_BOND= 0.9665 SC_ANGLE= 1.9274 SC_DIHED = 3.2465 - SC_14NB= 0.5721 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 388000 TIME(PS) = 796.000 TEMP(K) = 299.78 PRESS = 0.0 - Etot = -15570.6007 EKtot = 3538.3025 EPtot = -19108.9031 - BOND = 36.3965 ANGLE = 21.7758 DIHED = 17.2270 - 1-4 NB = 13.7770 1-4 EEL = -641.1283 VDWAALS = 2703.1731 - EELEC = -21260.1242 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60407.2639 - Density = 0.9827 - DV/DL = 13.3828 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 388000 TIME(PS) = 796.000 TEMP(K) = 299.82 PRESS = 0.0 - Etot = -15563.9444 EKtot = 3544.9587 EPtot = -19108.9031 - BOND = 36.3965 ANGLE = 21.7758 DIHED = 17.2270 - 1-4 NB = 13.7770 1-4 EEL = -641.1283 VDWAALS = 2703.1731 - EELEC = -21260.1242 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60407.2639 - Density = 0.9839 - DV/DL = 13.3828 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 340.88 - SC_Etot= 7.1126 SC_EKtot= 7.1126 SC_EPtot = 0.0000 - SC_BOND= 2.1810 SC_ANGLE= 2.8317 SC_DIHED = 4.8742 - SC_14NB= 0.4623 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 389000 TIME(PS) = 798.000 TEMP(K) = 297.32 PRESS = 0.0 - Etot = -15481.7406 EKtot = 3509.1873 EPtot = -18990.9279 - BOND = 37.6395 ANGLE = 21.9064 DIHED = 14.7170 - 1-4 NB = 17.3234 1-4 EEL = -645.8585 VDWAALS = 2638.9338 - EELEC = -21075.5895 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60654.4138 - Density = 0.9787 - DV/DL = -11.5418 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 389000 TIME(PS) = 798.000 TEMP(K) = 297.20 PRESS = 0.0 - Etot = -15476.9552 EKtot = 3513.9727 EPtot = -18990.9279 - BOND = 37.6395 ANGLE = 21.9064 DIHED = 14.7170 - 1-4 NB = 17.3234 1-4 EEL = -645.8585 VDWAALS = 2638.9338 - EELEC = -21075.5895 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60654.4138 - Density = 0.9799 - DV/DL = -11.5418 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 231.04 - SC_Etot= 4.8207 SC_EKtot= 4.8207 SC_EPtot = 0.0000 - SC_BOND= 2.3929 SC_ANGLE= 1.5506 SC_DIHED = 3.2986 - SC_14NB= 2.0636 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 390000 TIME(PS) = 800.000 TEMP(K) = 292.37 PRESS = 0.0 - Etot = -15510.8694 EKtot = 3450.7739 EPtot = -18961.6433 - BOND = 32.9225 ANGLE = 16.7931 DIHED = 14.2299 - 1-4 NB = 14.9503 1-4 EEL = -640.4130 VDWAALS = 2697.3378 - EELEC = -21097.4638 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60858.0367 - Density = 0.9754 - DV/DL = -0.7326 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 390000 TIME(PS) = 800.000 TEMP(K) = 292.36 PRESS = 0.0 - Etot = -15504.7996 EKtot = 3456.8438 EPtot = -18961.6433 - BOND = 32.9225 ANGLE = 16.7931 DIHED = 14.2299 - 1-4 NB = 14.9503 1-4 EEL = -640.4130 VDWAALS = 2697.3378 - EELEC = -21097.4638 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60858.0367 - Density = 0.9766 - DV/DL = -0.7326 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 301.39 - SC_Etot= 6.2887 SC_EKtot= 6.2887 SC_EPtot = 0.0000 - SC_BOND= 2.7604 SC_ANGLE= 3.1721 SC_DIHED = 4.3834 - SC_14NB= 0.7175 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 391000 TIME(PS) = 802.000 TEMP(K) = 303.00 PRESS = 0.0 - Etot = -15337.4239 EKtot = 3576.3149 EPtot = -18913.7388 - BOND = 31.7932 ANGLE = 18.3153 DIHED = 19.2403 - 1-4 NB = 14.7748 1-4 EEL = -644.4914 VDWAALS = 2796.6843 - EELEC = -21150.0554 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60832.0964 - Density = 0.9758 - DV/DL = -1.8027 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 391000 TIME(PS) = 802.000 TEMP(K) = 303.04 PRESS = 0.0 - Etot = -15330.6241 EKtot = 3583.1147 EPtot = -18913.7388 - BOND = 31.7932 ANGLE = 18.3153 DIHED = 19.2403 - 1-4 NB = 14.7748 1-4 EEL = -644.4914 VDWAALS = 2796.6843 - EELEC = -21150.0554 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60832.0964 - Density = 0.9770 - DV/DL = -1.8027 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 332.96 - SC_Etot= 6.9475 SC_EKtot= 6.9475 SC_EPtot = 0.0000 - SC_BOND= 2.7558 SC_ANGLE= 5.5976 SC_DIHED = 3.5275 - SC_14NB= 0.7303 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 392000 TIME(PS) = 804.000 TEMP(K) = 293.43 PRESS = 0.0 - Etot = -15507.1077 EKtot = 3463.3174 EPtot = -18970.4251 - BOND = 29.5444 ANGLE = 16.4389 DIHED = 17.2273 - 1-4 NB = 15.6741 1-4 EEL = -646.3803 VDWAALS = 2804.3204 - EELEC = -21207.2498 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60304.1891 - Density = 0.9843 - DV/DL = 18.5906 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 392000 TIME(PS) = 804.000 TEMP(K) = 293.33 PRESS = 0.0 - Etot = -15502.1009 EKtot = 3468.3242 EPtot = -18970.4251 - BOND = 29.5444 ANGLE = 16.4389 DIHED = 17.2273 - 1-4 NB = 15.6741 1-4 EEL = -646.3803 VDWAALS = 2804.3204 - EELEC = -21207.2498 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60304.1891 - Density = 0.9856 - DV/DL = 18.5906 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 251.20 - SC_Etot= 5.2415 SC_EKtot= 5.2415 SC_EPtot = 0.0000 - SC_BOND= 1.7550 SC_ANGLE= 1.3977 SC_DIHED = 3.1360 - SC_14NB= 0.7586 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 393000 TIME(PS) = 806.000 TEMP(K) = 295.27 PRESS = 0.0 - Etot = -15449.6887 EKtot = 3485.0308 EPtot = -18934.7195 - BOND = 35.1811 ANGLE = 21.8418 DIHED = 15.8052 - 1-4 NB = 16.1835 1-4 EEL = -639.6258 VDWAALS = 2727.8327 - EELEC = -21111.9380 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59947.9325 - Density = 0.9902 - DV/DL = 2.6409 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 393000 TIME(PS) = 806.000 TEMP(K) = 295.19 PRESS = 0.0 - Etot = -15444.4844 EKtot = 3490.2351 EPtot = -18934.7195 - BOND = 35.1811 ANGLE = 21.8418 DIHED = 15.8052 - 1-4 NB = 16.1835 1-4 EEL = -639.6258 VDWAALS = 2727.8327 - EELEC = -21111.9380 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59947.9325 - Density = 0.9914 - DV/DL = 2.6409 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 360.10 - SC_Etot= 7.5136 SC_EKtot= 7.5136 SC_EPtot = 0.0000 - SC_BOND= 5.4458 SC_ANGLE= 2.8982 SC_DIHED = 3.3689 - SC_14NB= 0.2898 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 394000 TIME(PS) = 808.000 TEMP(K) = 298.03 PRESS = 0.0 - Etot = -15518.8785 EKtot = 3517.6199 EPtot = -19036.4984 - BOND = 32.8436 ANGLE = 16.4563 DIHED = 19.8089 - 1-4 NB = 16.1044 1-4 EEL = -639.8057 VDWAALS = 2733.9483 - EELEC = -21215.8541 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59957.2233 - Density = 0.9900 - DV/DL = 13.7597 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 394000 TIME(PS) = 808.000 TEMP(K) = 298.07 PRESS = 0.0 - Etot = -15512.2008 EKtot = 3524.2976 EPtot = -19036.4984 - BOND = 32.8436 ANGLE = 16.4563 DIHED = 19.8089 - 1-4 NB = 16.1044 1-4 EEL = -639.8057 VDWAALS = 2733.9483 - EELEC = -21215.8541 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59957.2233 - Density = 0.9913 - DV/DL = 13.7597 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 323.77 - SC_Etot= 6.7556 SC_EKtot= 6.7556 SC_EPtot = 0.0000 - SC_BOND= 2.5690 SC_ANGLE= 2.4582 SC_DIHED = 3.2821 - SC_14NB= 0.6770 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 395000 TIME(PS) = 810.000 TEMP(K) = 295.24 PRESS = 0.0 - Etot = -15435.6813 EKtot = 3484.6377 EPtot = -18920.3190 - BOND = 31.8193 ANGLE = 21.9949 DIHED = 16.2162 - 1-4 NB = 13.9708 1-4 EEL = -632.0753 VDWAALS = 2630.1274 - EELEC = -21002.3723 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60636.3776 - Density = 0.9789 - DV/DL = -5.0736 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 395000 TIME(PS) = 810.000 TEMP(K) = 295.20 PRESS = 0.0 - Etot = -15429.8790 EKtot = 3490.4399 EPtot = -18920.3190 - BOND = 31.8193 ANGLE = 21.9949 DIHED = 16.2162 - 1-4 NB = 13.9708 1-4 EEL = -632.0753 VDWAALS = 2630.1274 - EELEC = -21002.3723 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60636.3776 - Density = 0.9802 - DV/DL = -5.0736 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 378.70 - SC_Etot= 7.9018 SC_EKtot= 7.9018 SC_EPtot = 0.0000 - SC_BOND= 0.9732 SC_ANGLE= 4.2049 SC_DIHED = 3.0918 - SC_14NB= 0.7934 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 396000 TIME(PS) = 812.000 TEMP(K) = 295.52 PRESS = 0.0 - Etot = -15532.0929 EKtot = 3487.9868 EPtot = -19020.0797 - BOND = 31.7884 ANGLE = 20.9029 DIHED = 23.8846 - 1-4 NB = 16.2175 1-4 EEL = -644.6157 VDWAALS = 2812.2671 - EELEC = -21280.5244 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60149.2614 - Density = 0.9869 - DV/DL = -7.9033 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 396000 TIME(PS) = 812.000 TEMP(K) = 295.31 PRESS = 0.0 - Etot = -15528.3429 EKtot = 3491.7368 EPtot = -19020.0797 - BOND = 31.7884 ANGLE = 20.9029 DIHED = 23.8846 - 1-4 NB = 16.2175 1-4 EEL = -644.6157 VDWAALS = 2812.2671 - EELEC = -21280.5244 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60149.2614 - Density = 0.9881 - DV/DL = -7.9033 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 220.65 - SC_Etot= 4.6040 SC_EKtot= 4.6040 SC_EPtot = 0.0000 - SC_BOND= 2.2331 SC_ANGLE= 1.5580 SC_DIHED = 2.9564 - SC_14NB= 0.7196 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 397000 TIME(PS) = 814.000 TEMP(K) = 298.80 PRESS = 0.0 - Etot = -15423.5740 EKtot = 3526.6631 EPtot = -18950.2370 - BOND = 29.6077 ANGLE = 19.6860 DIHED = 14.2558 - 1-4 NB = 16.4612 1-4 EEL = -644.7786 VDWAALS = 2721.0536 - EELEC = -21106.5228 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60279.2825 - Density = 0.9847 - DV/DL = -11.7064 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 397000 TIME(PS) = 814.000 TEMP(K) = 298.94 PRESS = 0.0 - Etot = -15415.6272 EKtot = 3534.6099 EPtot = -18950.2370 - BOND = 29.6077 ANGLE = 19.6860 DIHED = 14.2558 - 1-4 NB = 16.4612 1-4 EEL = -644.7786 VDWAALS = 2721.0536 - EELEC = -21106.5228 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60279.2825 - Density = 0.9860 - DV/DL = -11.7064 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 423.47 - SC_Etot= 8.8360 SC_EKtot= 8.8360 SC_EPtot = 0.0000 - SC_BOND= 2.3093 SC_ANGLE= 2.2397 SC_DIHED = 3.3353 - SC_14NB= 0.5592 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 398000 TIME(PS) = 816.000 TEMP(K) = 298.89 PRESS = 0.0 - Etot = -15459.3090 EKtot = 3527.7271 EPtot = -18987.0360 - BOND = 35.1651 ANGLE = 26.4209 DIHED = 18.6739 - 1-4 NB = 14.0400 1-4 EEL = -640.0262 VDWAALS = 2744.9894 - EELEC = -21186.2992 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59438.5677 - Density = 0.9987 - DV/DL = 20.0388 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 398000 TIME(PS) = 816.000 TEMP(K) = 298.78 PRESS = 0.0 - Etot = -15454.2817 EKtot = 3532.7544 EPtot = -18987.0360 - BOND = 35.1651 ANGLE = 26.4209 DIHED = 18.6739 - 1-4 NB = 14.0400 1-4 EEL = -640.0262 VDWAALS = 2744.9894 - EELEC = -21186.2992 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59438.5677 - Density = 0.9999 - DV/DL = 20.0388 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 259.59 - SC_Etot= 5.4165 SC_EKtot= 5.4165 SC_EPtot = 0.0000 - SC_BOND= 8.7148 SC_ANGLE= 1.4031 SC_DIHED = 4.4222 - SC_14NB= 1.1370 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 399000 TIME(PS) = 818.000 TEMP(K) = 289.00 PRESS = 0.0 - Etot = -15530.7837 EKtot = 3411.0925 EPtot = -18941.8762 - BOND = 34.8576 ANGLE = 25.5674 DIHED = 13.9016 - 1-4 NB = 16.0388 1-4 EEL = -641.7488 VDWAALS = 2829.8214 - EELEC = -21220.3143 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60123.3448 - Density = 0.9873 - DV/DL = -0.6665 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 399000 TIME(PS) = 818.000 TEMP(K) = 288.81 PRESS = 0.0 - Etot = -15527.0410 EKtot = 3414.8352 EPtot = -18941.8762 - BOND = 34.8576 ANGLE = 25.5674 DIHED = 13.9016 - 1-4 NB = 16.0388 1-4 EEL = -641.7488 VDWAALS = 2829.8214 - EELEC = -21220.3143 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60123.3448 - Density = 0.9885 - DV/DL = -0.6665 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 237.73 - SC_Etot= 4.9604 SC_EKtot= 4.9604 SC_EPtot = 0.0000 - SC_BOND= 0.9443 SC_ANGLE= 2.7985 SC_DIHED = 3.9174 - SC_14NB= 0.5826 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 298.17 PRESS = 0.0 - Etot = -15547.2761 EKtot = 3519.3320 EPtot = -19066.6081 - BOND = 29.5568 ANGLE = 22.8747 DIHED = 14.6202 - 1-4 NB = 13.8035 1-4 EEL = -640.6838 VDWAALS = 2748.9619 - EELEC = -21255.7413 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59823.8002 - Density = 0.9922 - DV/DL = 6.1260 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 297.94 PRESS = 0.0 - Etot = -15543.7761 EKtot = 3522.8320 EPtot = -19066.6081 - BOND = 29.5568 ANGLE = 22.8747 DIHED = 14.6202 - 1-4 NB = 13.8035 1-4 EEL = -640.6838 VDWAALS = 2748.9619 - EELEC = -21255.7413 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59823.8002 - Density = 0.9935 - DV/DL = 6.1260 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 184.14 - SC_Etot= 3.8421 SC_EKtot= 3.8421 SC_EPtot = 0.0000 - SC_BOND= 3.5512 SC_ANGLE= 1.9608 SC_DIHED = 4.4244 - SC_14NB= 0.3408 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 298.21 PRESS = 0.0 - Etot = -15479.9975 EKtot = 3519.7673 EPtot = -18999.7648 - BOND = 31.9249 ANGLE = 20.0278 DIHED = 16.8102 - 1-4 NB = 15.3293 1-4 EEL = -639.7930 VDWAALS = 2772.8801 - EELEC = -21216.9441 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60178.6735 - Density = 0.9864 - DV/DL = 3.0214 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.87 PRESS = 0.0 - Etot = 82.5837 EKtot = 45.6214 EPtot = 69.2875 - BOND = 3.8622 ANGLE = 3.5179 DIHED = 3.2489 - 1-4 NB = 1.4559 1-4 EEL = 4.2601 VDWAALS = 69.7763 - EELEC = 113.5681 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 347.8250 - Density = 0.0057 - DV/DL = 9.9198 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 298.14 PRESS = 0.0 - Etot = -15474.5879 EKtot = 3525.1769 EPtot = -18999.7648 - BOND = 31.9249 ANGLE = 20.0278 DIHED = 16.8102 - 1-4 NB = 15.3293 1-4 EEL = -639.7930 VDWAALS = 2772.8801 - EELEC = -21216.9441 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60178.6735 - Density = 0.9876 - DV/DL = 3.0214 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 294.51 - SC_Etot= 16.1031 SC_EKtot= 6.1451 SC_EPtot = 9.9580 - SC_BOND= 2.7583 SC_ANGLE= 2.8801 SC_DIHED = 3.8923 - SC_14NB= 0.5283 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.87 PRESS = 0.0 - Etot = 82.6499 EKtot = 45.7031 EPtot = 69.2875 - BOND = 3.8622 ANGLE = 3.5179 DIHED = 3.2489 - 1-4 NB = 1.4559 1-4 EEL = 4.2601 VDWAALS = 69.7763 - EELEC = 113.5681 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 347.8250 - Density = 0.0057 - DV/DL = 9.9198 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 92.03 - SC_Etot= 3.0598 SC_EKtot= 1.9202 SC_EPtot = 2.3583 - SC_BOND= 1.4732 SC_ANGLE= 1.2670 SC_DIHED = 0.9329 - SC_14NB= 0.2806 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.87 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 2.9879 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3352 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 2.9879 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 401000 TIME(PS) = 822.000 TEMP(K) = 296.37 PRESS = 0.0 - Etot = -15584.9032 EKtot = 3498.0471 EPtot = -19082.9503 - BOND = 32.1101 ANGLE = 17.2703 DIHED = 22.1659 - 1-4 NB = 12.5211 1-4 EEL = -634.1564 VDWAALS = 2808.0125 - EELEC = -21340.8737 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59533.6748 - Density = 0.9971 - DV/DL = 4.5506 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 401000 TIME(PS) = 822.000 TEMP(K) = 296.31 PRESS = 0.0 - Etot = -15579.4808 EKtot = 3503.4695 EPtot = -19082.9503 - BOND = 32.1101 ANGLE = 17.2703 DIHED = 22.1659 - 1-4 NB = 12.5211 1-4 EEL = -634.1564 VDWAALS = 2808.0125 - EELEC = -21340.8737 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59533.6748 - Density = 0.9983 - DV/DL = 4.5506 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 319.34 - SC_Etot= 6.6631 SC_EKtot= 6.6631 SC_EPtot = 0.0000 - SC_BOND= 1.3727 SC_ANGLE= 2.7688 SC_DIHED = 3.0769 - SC_14NB= 0.5488 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 402000 TIME(PS) = 824.000 TEMP(K) = 296.54 PRESS = 0.0 - Etot = -15558.1966 EKtot = 3500.0281 EPtot = -19058.2247 - BOND = 27.8664 ANGLE = 20.2983 DIHED = 19.6535 - 1-4 NB = 15.2539 1-4 EEL = -641.1706 VDWAALS = 2794.7477 - EELEC = -21294.8739 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59502.0949 - Density = 0.9976 - DV/DL = -14.9771 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 402000 TIME(PS) = 824.000 TEMP(K) = 296.81 PRESS = 0.0 - Etot = -15548.7908 EKtot = 3509.4338 EPtot = -19058.2247 - BOND = 27.8664 ANGLE = 20.2983 DIHED = 19.6535 - 1-4 NB = 15.2539 1-4 EEL = -641.1706 VDWAALS = 2794.7477 - EELEC = -21294.8739 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59502.0949 - Density = 0.9988 - DV/DL = -14.9771 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 474.95 - SC_Etot= 9.9101 SC_EKtot= 9.9101 SC_EPtot = 0.0000 - SC_BOND= 0.5883 SC_ANGLE= 2.8670 SC_DIHED = 4.3873 - SC_14NB= 0.4670 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 403000 TIME(PS) = 826.000 TEMP(K) = 292.03 PRESS = 0.0 - Etot = -15588.0020 EKtot = 3446.8528 EPtot = -19034.8548 - BOND = 29.0519 ANGLE = 21.7498 DIHED = 14.4151 - 1-4 NB = 18.6785 1-4 EEL = -646.7074 VDWAALS = 2800.4826 - EELEC = -21272.5252 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59807.5655 - Density = 0.9925 - DV/DL = 7.1364 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 403000 TIME(PS) = 826.000 TEMP(K) = 291.89 PRESS = 0.0 - Etot = -15583.6068 EKtot = 3451.2480 EPtot = -19034.8548 - BOND = 29.0519 ANGLE = 21.7498 DIHED = 14.4151 - 1-4 NB = 18.6785 1-4 EEL = -646.7074 VDWAALS = 2800.4826 - EELEC = -21272.5252 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59807.5655 - Density = 0.9937 - DV/DL = 7.1364 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 248.22 - SC_Etot= 5.1793 SC_EKtot= 5.1793 SC_EPtot = 0.0000 - SC_BOND= 1.1848 SC_ANGLE= 2.2966 SC_DIHED = 3.5407 - SC_14NB= 0.3777 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 404000 TIME(PS) = 828.000 TEMP(K) = 302.38 PRESS = 0.0 - Etot = -15475.4677 EKtot = 3568.9243 EPtot = -19044.3920 - BOND = 28.4510 ANGLE = 18.6905 DIHED = 12.8951 - 1-4 NB = 14.0438 1-4 EEL = -629.4270 VDWAALS = 2833.9551 - EELEC = -21323.0005 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60098.6312 - Density = 0.9877 - DV/DL = -6.1888 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 404000 TIME(PS) = 828.000 TEMP(K) = 302.35 PRESS = 0.0 - Etot = -15469.4162 EKtot = 3574.9758 EPtot = -19044.3920 - BOND = 28.4510 ANGLE = 18.6905 DIHED = 12.8951 - 1-4 NB = 14.0438 1-4 EEL = -629.4270 VDWAALS = 2833.9551 - EELEC = -21323.0005 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60098.6312 - Density = 0.9889 - DV/DL = -6.1888 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 325.15 - SC_Etot= 6.7845 SC_EKtot= 6.7845 SC_EPtot = 0.0000 - SC_BOND= 2.7764 SC_ANGLE= 5.5264 SC_DIHED = 3.5415 - SC_14NB= 0.5968 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 405000 TIME(PS) = 830.000 TEMP(K) = 294.91 PRESS = 0.0 - Etot = -15401.9908 EKtot = 3480.7744 EPtot = -18882.7652 - BOND = 32.9238 ANGLE = 26.3453 DIHED = 18.1759 - 1-4 NB = 13.6074 1-4 EEL = -639.2774 VDWAALS = 2711.0645 - EELEC = -21045.6047 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60635.0448 - Density = 0.9790 - DV/DL = 16.3515 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 405000 TIME(PS) = 830.000 TEMP(K) = 294.86 PRESS = 0.0 - Etot = -15396.4029 EKtot = 3486.3623 EPtot = -18882.7652 - BOND = 32.9238 ANGLE = 26.3453 DIHED = 18.1759 - 1-4 NB = 13.6074 1-4 EEL = -639.2774 VDWAALS = 2711.0645 - EELEC = -21045.6047 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60635.0448 - Density = 0.9802 - DV/DL = 16.3515 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 269.83 - SC_Etot= 5.6302 SC_EKtot= 5.6302 SC_EPtot = 0.0000 - SC_BOND= 2.6149 SC_ANGLE= 1.1079 SC_DIHED = 5.8339 - SC_14NB= 0.5965 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 406000 TIME(PS) = 832.000 TEMP(K) = 296.60 PRESS = 0.0 - Etot = -15441.2181 EKtot = 3500.7959 EPtot = -18942.0140 - BOND = 36.5599 ANGLE = 17.5276 DIHED = 15.5272 - 1-4 NB = 17.9574 1-4 EEL = -643.0279 VDWAALS = 2775.0588 - EELEC = -21161.6169 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60459.4036 - Density = 0.9818 - DV/DL = 2.2575 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 406000 TIME(PS) = 832.000 TEMP(K) = 296.52 PRESS = 0.0 - Etot = -15435.9877 EKtot = 3506.0264 EPtot = -18942.0140 - BOND = 36.5599 ANGLE = 17.5276 DIHED = 15.5272 - 1-4 NB = 17.9574 1-4 EEL = -643.0279 VDWAALS = 2775.0588 - EELEC = -21161.6169 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60459.4036 - Density = 0.9830 - DV/DL = 2.2575 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 276.69 - SC_Etot= 5.7734 SC_EKtot= 5.7734 SC_EPtot = 0.0000 - SC_BOND= 2.0546 SC_ANGLE= 2.6361 SC_DIHED = 3.1841 - SC_14NB= 0.6280 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 407000 TIME(PS) = 834.000 TEMP(K) = 305.88 PRESS = 0.0 - Etot = -15517.4584 EKtot = 3610.2991 EPtot = -19127.7575 - BOND = 29.3517 ANGLE = 22.1176 DIHED = 16.2744 - 1-4 NB = 15.9319 1-4 EEL = -637.0266 VDWAALS = 2815.6255 - EELEC = -21390.0320 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60146.6413 - Density = 0.9869 - DV/DL = 5.5464 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 407000 TIME(PS) = 834.000 TEMP(K) = 305.67 PRESS = 0.0 - Etot = -15513.5346 EKtot = 3614.2229 EPtot = -19127.7575 - BOND = 29.3517 ANGLE = 22.1176 DIHED = 16.2744 - 1-4 NB = 15.9319 1-4 EEL = -637.0266 VDWAALS = 2815.6255 - EELEC = -21390.0320 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60146.6413 - Density = 0.9881 - DV/DL = 5.5464 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 223.02 - SC_Etot= 4.6534 SC_EKtot= 4.6534 SC_EPtot = 0.0000 - SC_BOND= 3.7132 SC_ANGLE= 1.5273 SC_DIHED = 4.2960 - SC_14NB= 0.2840 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 408000 TIME(PS) = 836.000 TEMP(K) = 292.48 PRESS = 0.0 - Etot = -15532.4256 EKtot = 3452.1384 EPtot = -18984.5640 - BOND = 23.3789 ANGLE = 19.6775 DIHED = 15.4590 - 1-4 NB = 13.3939 1-4 EEL = -641.0407 VDWAALS = 2786.8629 - EELEC = -21202.2955 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60043.6636 - Density = 0.9886 - DV/DL = -1.9199 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 408000 TIME(PS) = 836.000 TEMP(K) = 292.67 PRESS = 0.0 - Etot = -15524.0413 EKtot = 3460.5227 EPtot = -18984.5640 - BOND = 23.3789 ANGLE = 19.6775 DIHED = 15.4590 - 1-4 NB = 13.3939 1-4 EEL = -641.0407 VDWAALS = 2786.8629 - EELEC = -21202.2955 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60043.6636 - Density = 0.9898 - DV/DL = -1.9199 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 422.10 - SC_Etot= 8.8073 SC_EKtot= 8.8073 SC_EPtot = 0.0000 - SC_BOND= 3.9072 SC_ANGLE= 1.8034 SC_DIHED = 2.9648 - SC_14NB= 0.6423 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 409000 TIME(PS) = 838.000 TEMP(K) = 299.73 PRESS = 0.0 - Etot = -15515.5676 EKtot = 3537.7107 EPtot = -19053.2783 - BOND = 30.8667 ANGLE = 23.3423 DIHED = 12.8617 - 1-4 NB = 12.8720 1-4 EEL = -638.9030 VDWAALS = 2781.8426 - EELEC = -21276.1607 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60238.8363 - Density = 0.9854 - DV/DL = 2.6483 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 409000 TIME(PS) = 838.000 TEMP(K) = 300.02 PRESS = 0.0 - Etot = -15505.8919 EKtot = 3547.3865 EPtot = -19053.2783 - BOND = 30.8667 ANGLE = 23.3423 DIHED = 12.8617 - 1-4 NB = 12.8720 1-4 EEL = -638.9030 VDWAALS = 2781.8426 - EELEC = -21276.1607 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60238.8363 - Density = 0.9866 - DV/DL = 2.6483 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 468.01 - SC_Etot= 9.7653 SC_EKtot= 9.7653 SC_EPtot = 0.0000 - SC_BOND= 4.9810 SC_ANGLE= 1.5632 SC_DIHED = 4.4376 - SC_14NB= 0.7842 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.09387 - -| TI region 1 - - - NSTEP = 410000 TIME(PS) = 840.000 TEMP(K) = 300.51 PRESS = 0.0 - Etot = -15352.4864 EKtot = 3546.8784 EPtot = -18899.3648 - BOND = 31.6804 ANGLE = 26.0523 DIHED = 17.7602 - 1-4 NB = 15.5379 1-4 EEL = -637.7097 VDWAALS = 2724.7860 - EELEC = -21077.4719 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59834.3086 - Density = 0.9921 - DV/DL = 11.1507 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 410000 TIME(PS) = 840.000 TEMP(K) = 300.26 PRESS = 0.0 - Etot = -15349.1197 EKtot = 3550.2451 EPtot = -18899.3648 - BOND = 31.6804 ANGLE = 26.0523 DIHED = 17.7602 - 1-4 NB = 15.5379 1-4 EEL = -637.7097 VDWAALS = 2724.7860 - EELEC = -21077.4719 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59834.3086 - Density = 0.9933 - DV/DL = 11.1507 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 200.86 - SC_Etot= 4.1911 SC_EKtot= 4.1911 SC_EPtot = 0.0000 - SC_BOND= 1.6456 SC_ANGLE= 5.0994 SC_DIHED = 3.7071 - SC_14NB= 0.3162 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 411000 TIME(PS) = 842.000 TEMP(K) = 294.19 PRESS = 0.0 - Etot = -15549.7624 EKtot = 3472.3433 EPtot = -19022.1057 - BOND = 28.3053 ANGLE = 23.3862 DIHED = 17.2612 - 1-4 NB = 13.8539 1-4 EEL = -635.0512 VDWAALS = 2748.7870 - EELEC = -21218.6481 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60418.1450 - Density = 0.9825 - DV/DL = -2.1676 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 411000 TIME(PS) = 842.000 TEMP(K) = 294.14 PRESS = 0.0 - Etot = -15544.2224 EKtot = 3477.8833 EPtot = -19022.1057 - BOND = 28.3053 ANGLE = 23.3862 DIHED = 17.2612 - 1-4 NB = 13.8539 1-4 EEL = -635.0512 VDWAALS = 2748.7870 - EELEC = -21218.6481 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60418.1450 - Density = 0.9837 - DV/DL = -2.1676 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 269.00 - SC_Etot= 5.6128 SC_EKtot= 5.6128 SC_EPtot = 0.0000 - SC_BOND= 2.4866 SC_ANGLE= 4.1453 SC_DIHED = 3.4040 - SC_14NB= 1.4623 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 412000 TIME(PS) = 844.000 TEMP(K) = 301.41 PRESS = 0.0 - Etot = -15390.3325 EKtot = 3557.5527 EPtot = -18947.8853 - BOND = 29.6513 ANGLE = 24.6411 DIHED = 15.2611 - 1-4 NB = 10.9052 1-4 EEL = -629.0289 VDWAALS = 2777.7184 - EELEC = -21177.0335 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60111.0630 - Density = 0.9875 - DV/DL = -0.1366 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 412000 TIME(PS) = 844.000 TEMP(K) = 301.63 PRESS = 0.0 - Etot = -15381.4456 EKtot = 3566.4397 EPtot = -18947.8853 - BOND = 29.6513 ANGLE = 24.6411 DIHED = 15.2611 - 1-4 NB = 10.9052 1-4 EEL = -629.0289 VDWAALS = 2777.7184 - EELEC = -21177.0335 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60111.0630 - Density = 0.9887 - DV/DL = -0.1366 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 429.57 - SC_Etot= 8.9631 SC_EKtot= 8.9631 SC_EPtot = 0.0000 - SC_BOND= 2.2994 SC_ANGLE= 2.4202 SC_DIHED = 2.9297 - SC_14NB= 0.2927 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 413000 TIME(PS) = 846.000 TEMP(K) = 303.72 PRESS = 0.0 - Etot = -15379.6050 EKtot = 3584.7397 EPtot = -18964.3448 - BOND = 33.1328 ANGLE = 15.4459 DIHED = 20.2645 - 1-4 NB = 15.8935 1-4 EEL = -644.5665 VDWAALS = 2752.3599 - EELEC = -21156.8749 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60114.7966 - Density = 0.9874 - DV/DL = 17.5645 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 413000 TIME(PS) = 846.000 TEMP(K) = 303.60 PRESS = 0.0 - Etot = -15374.6065 EKtot = 3589.7383 EPtot = -18964.3448 - BOND = 33.1328 ANGLE = 15.4459 DIHED = 20.2645 - 1-4 NB = 15.8935 1-4 EEL = -644.5665 VDWAALS = 2752.3599 - EELEC = -21156.8749 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60114.7966 - Density = 0.9887 - DV/DL = 17.5645 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 262.12 - SC_Etot= 5.4693 SC_EKtot= 5.4693 SC_EPtot = 0.0000 - SC_BOND= 2.0785 SC_ANGLE= 2.2514 SC_DIHED = 3.4636 - SC_14NB= 0.0053 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 414000 TIME(PS) = 848.000 TEMP(K) = 299.98 PRESS = 0.0 - Etot = -15460.8819 EKtot = 3540.6013 EPtot = -19001.4832 - BOND = 29.1047 ANGLE = 18.4043 DIHED = 12.5649 - 1-4 NB = 14.2444 1-4 EEL = -638.3147 VDWAALS = 2784.3694 - EELEC = -21221.8562 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61167.4916 - Density = 0.9704 - DV/DL = -6.2962 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 414000 TIME(PS) = 848.000 TEMP(K) = 300.31 PRESS = 0.0 - Etot = -15450.6407 EKtot = 3550.8425 EPtot = -19001.4832 - BOND = 29.1047 ANGLE = 18.4043 DIHED = 12.5649 - 1-4 NB = 14.2444 1-4 EEL = -638.3147 VDWAALS = 2784.3694 - EELEC = -21221.8562 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61167.4916 - Density = 0.9716 - DV/DL = -6.2962 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 498.24 - SC_Etot= 10.3961 SC_EKtot= 10.3961 SC_EPtot = 0.0000 - SC_BOND= 1.6002 SC_ANGLE= 1.8349 SC_DIHED = 3.4171 - SC_14NB= 0.6177 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 415000 TIME(PS) = 850.000 TEMP(K) = 295.52 PRESS = 0.0 - Etot = -15451.1073 EKtot = 3487.9932 EPtot = -18939.1005 - BOND = 29.1148 ANGLE = 19.5731 DIHED = 14.5581 - 1-4 NB = 15.5488 1-4 EEL = -633.4292 VDWAALS = 2698.3333 - EELEC = -21082.7994 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61172.2057 - Density = 0.9704 - DV/DL = -9.9108 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 415000 TIME(PS) = 850.000 TEMP(K) = 295.59 PRESS = 0.0 - Etot = -15444.0934 EKtot = 3495.0071 EPtot = -18939.1005 - BOND = 29.1148 ANGLE = 19.5731 DIHED = 14.5581 - 1-4 NB = 15.5488 1-4 EEL = -633.4292 VDWAALS = 2698.3333 - EELEC = -21082.7994 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61172.2057 - Density = 0.9716 - DV/DL = -9.9108 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 352.48 - SC_Etot= 7.3548 SC_EKtot= 7.3548 SC_EPtot = 0.0000 - SC_BOND= 1.7777 SC_ANGLE= 1.1020 SC_DIHED = 3.5838 - SC_14NB= 0.6895 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 416000 TIME(PS) = 852.000 TEMP(K) = 301.71 PRESS = 0.0 - Etot = -15410.9513 EKtot = 3561.0754 EPtot = -18972.0267 - BOND = 34.5070 ANGLE = 19.6100 DIHED = 15.0137 - 1-4 NB = 15.6297 1-4 EEL = -640.8867 VDWAALS = 2700.1954 - EELEC = -21116.0958 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60552.2135 - Density = 0.9803 - DV/DL = 8.1094 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 416000 TIME(PS) = 852.000 TEMP(K) = 301.53 PRESS = 0.0 - Etot = -15406.7926 EKtot = 3565.2341 EPtot = -18972.0267 - BOND = 34.5070 ANGLE = 19.6100 DIHED = 15.0137 - 1-4 NB = 15.6297 1-4 EEL = -640.8867 VDWAALS = 2700.1954 - EELEC = -21116.0958 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60552.2135 - Density = 0.9815 - DV/DL = 8.1094 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 254.44 - SC_Etot= 5.3091 SC_EKtot= 5.3091 SC_EPtot = 0.0000 - SC_BOND= 7.1745 SC_ANGLE= 3.9351 SC_DIHED = 3.2275 - SC_14NB= 1.0880 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 417000 TIME(PS) = 854.000 TEMP(K) = 298.16 PRESS = 0.0 - Etot = -15519.5556 EKtot = 3519.1724 EPtot = -19038.7279 - BOND = 34.3590 ANGLE = 22.1846 DIHED = 17.5290 - 1-4 NB = 12.1295 1-4 EEL = -633.5545 VDWAALS = 2743.2344 - EELEC = -21234.6099 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60284.9039 - Density = 0.9847 - DV/DL = 17.3430 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 417000 TIME(PS) = 854.000 TEMP(K) = 298.29 PRESS = 0.0 - Etot = -15511.7963 EKtot = 3526.9316 EPtot = -19038.7279 - BOND = 34.3590 ANGLE = 22.1846 DIHED = 17.5290 - 1-4 NB = 12.1295 1-4 EEL = -633.5545 VDWAALS = 2743.2344 - EELEC = -21234.6099 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60284.9039 - Density = 0.9859 - DV/DL = 17.3430 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 382.75 - SC_Etot= 7.9862 SC_EKtot= 7.9862 SC_EPtot = 0.0000 - SC_BOND= 1.0508 SC_ANGLE= 2.8782 SC_DIHED = 4.1958 - SC_14NB= 0.2979 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 418000 TIME(PS) = 856.000 TEMP(K) = 292.19 PRESS = 0.0 - Etot = -15521.1599 EKtot = 3448.7031 EPtot = -18969.8630 - BOND = 30.4168 ANGLE = 18.9632 DIHED = 18.6536 - 1-4 NB = 17.1723 1-4 EEL = -646.5443 VDWAALS = 2833.0100 - EELEC = -21241.5346 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59941.1167 - Density = 0.9903 - DV/DL = 0.8611 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 418000 TIME(PS) = 856.000 TEMP(K) = 292.38 PRESS = 0.0 - Etot = -15512.8347 EKtot = 3457.0283 EPtot = -18969.8630 - BOND = 30.4168 ANGLE = 18.9632 DIHED = 18.6536 - 1-4 NB = 17.1723 1-4 EEL = -646.5443 VDWAALS = 2833.0100 - EELEC = -21241.5346 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59941.1167 - Density = 0.9915 - DV/DL = 0.8611 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 414.04 - SC_Etot= 8.6392 SC_EKtot= 8.6392 SC_EPtot = 0.0000 - SC_BOND= 4.1542 SC_ANGLE= 1.2525 SC_DIHED = 3.6979 - SC_14NB= 0.5028 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 419000 TIME(PS) = 858.000 TEMP(K) = 304.55 PRESS = 0.0 - Etot = -15442.6048 EKtot = 3594.6123 EPtot = -19037.2171 - BOND = 28.3305 ANGLE = 19.1607 DIHED = 18.2146 - 1-4 NB = 15.7440 1-4 EEL = -643.1865 VDWAALS = 2710.5411 - EELEC = -21186.0215 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60136.3424 - Density = 0.9871 - DV/DL = -2.9793 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 419000 TIME(PS) = 858.000 TEMP(K) = 304.72 PRESS = 0.0 - Etot = -15434.2979 EKtot = 3602.9192 EPtot = -19037.2171 - BOND = 28.3305 ANGLE = 19.1607 DIHED = 18.2146 - 1-4 NB = 15.7440 1-4 EEL = -643.1865 VDWAALS = 2710.5411 - EELEC = -21186.0215 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60136.3424 - Density = 0.9883 - DV/DL = -2.9793 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 407.42 - SC_Etot= 8.5011 SC_EKtot= 8.5011 SC_EPtot = 0.0000 - SC_BOND= 2.0263 SC_ANGLE= 3.0016 SC_DIHED = 3.0918 - SC_14NB= 0.7219 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.12084 - -| TI region 1 - - - NSTEP = 420000 TIME(PS) = 860.000 TEMP(K) = 302.52 PRESS = 0.0 - Etot = -15465.4483 EKtot = 3570.6580 EPtot = -19036.1062 - BOND = 27.2541 ANGLE = 22.7504 DIHED = 13.5007 - 1-4 NB = 15.3924 1-4 EEL = -633.4942 VDWAALS = 2908.2332 - EELEC = -21389.7428 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59976.4312 - Density = 0.9897 - DV/DL = 0.1225 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 420000 TIME(PS) = 860.000 TEMP(K) = 302.40 PRESS = 0.0 - Etot = -15460.6055 EKtot = 3575.5007 EPtot = -19036.1062 - BOND = 27.2541 ANGLE = 22.7504 DIHED = 13.5007 - 1-4 NB = 15.3924 1-4 EEL = -633.4942 VDWAALS = 2908.2332 - EELEC = -21389.7428 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59976.4312 - Density = 0.9909 - DV/DL = 0.1225 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 236.49 - SC_Etot= 4.9344 SC_EKtot= 4.9344 SC_EPtot = 0.0000 - SC_BOND= 1.7306 SC_ANGLE= 1.0437 SC_DIHED = 5.4099 - SC_14NB= 0.8637 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 421000 TIME(PS) = 862.000 TEMP(K) = 294.33 PRESS = 0.0 - Etot = -15563.8059 EKtot = 3473.9097 EPtot = -19037.7156 - BOND = 39.4329 ANGLE = 26.2200 DIHED = 19.2837 - 1-4 NB = 13.6728 1-4 EEL = -640.3999 VDWAALS = 2825.0451 - EELEC = -21320.9702 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59952.5013 - Density = 0.9901 - DV/DL = -10.6815 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 421000 TIME(PS) = 862.000 TEMP(K) = 294.21 PRESS = 0.0 - Etot = -15558.9910 EKtot = 3478.7246 EPtot = -19037.7156 - BOND = 39.4329 ANGLE = 26.2200 DIHED = 19.2837 - 1-4 NB = 13.6728 1-4 EEL = -640.3999 VDWAALS = 2825.0451 - EELEC = -21320.9702 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59952.5013 - Density = 0.9913 - DV/DL = -10.6815 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 288.89 - SC_Etot= 6.0279 SC_EKtot= 6.0279 SC_EPtot = 0.0000 - SC_BOND= 2.6604 SC_ANGLE= 4.0922 SC_DIHED = 6.5454 - SC_14NB= 0.5828 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 422000 TIME(PS) = 864.000 TEMP(K) = 295.21 PRESS = 0.0 - Etot = -15589.2327 EKtot = 3484.3357 EPtot = -19073.5684 - BOND = 34.2257 ANGLE = 16.7258 DIHED = 9.9244 - 1-4 NB = 14.2507 1-4 EEL = -635.8621 VDWAALS = 2764.7889 - EELEC = -21277.6218 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59495.0742 - Density = 0.9977 - DV/DL = -0.0856 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 422000 TIME(PS) = 864.000 TEMP(K) = 295.42 PRESS = 0.0 - Etot = -15580.6151 EKtot = 3492.9534 EPtot = -19073.5684 - BOND = 34.2257 ANGLE = 16.7258 DIHED = 9.9244 - 1-4 NB = 14.2507 1-4 EEL = -635.8621 VDWAALS = 2764.7889 - EELEC = -21277.6218 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59495.0742 - Density = 0.9990 - DV/DL = -0.0856 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 422.38 - SC_Etot= 8.8131 SC_EKtot= 8.8131 SC_EPtot = 0.0000 - SC_BOND= 4.7746 SC_ANGLE= 3.4184 SC_DIHED = 3.4246 - SC_14NB= 0.5661 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 423000 TIME(PS) = 866.000 TEMP(K) = 299.56 PRESS = 0.0 - Etot = -15525.0034 EKtot = 3535.6965 EPtot = -19060.6999 - BOND = 29.5892 ANGLE = 17.7418 DIHED = 18.6936 - 1-4 NB = 13.5884 1-4 EEL = -639.4495 VDWAALS = 2826.4621 - EELEC = -21327.3255 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59686.3532 - Density = 0.9945 - DV/DL = 5.7644 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 423000 TIME(PS) = 866.000 TEMP(K) = 299.36 PRESS = 0.0 - Etot = -15521.1139 EKtot = 3539.5859 EPtot = -19060.6999 - BOND = 29.5892 ANGLE = 17.7418 DIHED = 18.6936 - 1-4 NB = 13.5884 1-4 EEL = -639.4495 VDWAALS = 2826.4621 - EELEC = -21327.3255 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59686.3532 - Density = 0.9958 - DV/DL = 5.7644 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 251.07 - SC_Etot= 5.2388 SC_EKtot= 5.2388 SC_EPtot = 0.0000 - SC_BOND= 5.5419 SC_ANGLE= 3.6969 SC_DIHED = 4.0618 - SC_14NB= 0.2419 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 424000 TIME(PS) = 868.000 TEMP(K) = 292.34 PRESS = 0.0 - Etot = -15576.9706 EKtot = 3450.4741 EPtot = -19027.4447 - BOND = 28.1085 ANGLE = 21.1776 DIHED = 18.0876 - 1-4 NB = 15.7899 1-4 EEL = -634.0627 VDWAALS = 2870.6172 - EELEC = -21347.1628 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60462.3045 - Density = 0.9818 - DV/DL = -5.8573 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 424000 TIME(PS) = 868.000 TEMP(K) = 292.33 PRESS = 0.0 - Etot = -15571.0275 EKtot = 3456.4172 EPtot = -19027.4447 - BOND = 28.1085 ANGLE = 21.1776 DIHED = 18.0876 - 1-4 NB = 15.7899 1-4 EEL = -634.0627 VDWAALS = 2870.6172 - EELEC = -21347.1628 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60462.3045 - Density = 0.9830 - DV/DL = -5.8573 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 307.62 - SC_Etot= 6.4186 SC_EKtot= 6.4186 SC_EPtot = 0.0000 - SC_BOND= 1.7061 SC_ANGLE= 1.9711 SC_DIHED = 5.0903 - SC_14NB= 0.4362 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 425000 TIME(PS) = 870.000 TEMP(K) = 300.12 PRESS = 0.0 - Etot = -15474.3802 EKtot = 3542.2527 EPtot = -19016.6329 - BOND = 31.5503 ANGLE = 13.3001 DIHED = 14.8085 - 1-4 NB = 15.6163 1-4 EEL = -641.0255 VDWAALS = 2819.4695 - EELEC = -21270.3522 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59873.4943 - Density = 0.9914 - DV/DL = -8.1604 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 425000 TIME(PS) = 870.000 TEMP(K) = 300.11 PRESS = 0.0 - Etot = -15468.1737 EKtot = 3548.4592 EPtot = -19016.6329 - BOND = 31.5503 ANGLE = 13.3001 DIHED = 14.8085 - 1-4 NB = 15.6163 1-4 EEL = -641.0255 VDWAALS = 2819.4695 - EELEC = -21270.3522 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59873.4943 - Density = 0.9926 - DV/DL = -8.1604 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 302.56 - SC_Etot= 6.3130 SC_EKtot= 6.3130 SC_EPtot = 0.0000 - SC_BOND= 4.4025 SC_ANGLE= 5.2864 SC_DIHED = 4.5663 - SC_14NB= 0.3491 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 426000 TIME(PS) = 872.000 TEMP(K) = 290.03 PRESS = 0.0 - Etot = -15511.2862 EKtot = 3423.1582 EPtot = -18934.4444 - BOND = 30.0019 ANGLE = 21.5203 DIHED = 11.9812 - 1-4 NB = 16.5524 1-4 EEL = -646.6525 VDWAALS = 2751.9250 - EELEC = -21119.7725 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60281.6272 - Density = 0.9847 - DV/DL = -8.2693 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 426000 TIME(PS) = 872.000 TEMP(K) = 290.20 PRESS = 0.0 - Etot = -15503.1324 EKtot = 3431.3120 EPtot = -18934.4444 - BOND = 30.0019 ANGLE = 21.5203 DIHED = 11.9812 - 1-4 NB = 16.5524 1-4 EEL = -646.6525 VDWAALS = 2751.9250 - EELEC = -21119.7725 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60281.6272 - Density = 0.9859 - DV/DL = -8.2693 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 434.33 - SC_Etot= 9.0626 SC_EKtot= 9.0626 SC_EPtot = 0.0000 - SC_BOND= 3.6424 SC_ANGLE= 2.4208 SC_DIHED = 3.6144 - SC_14NB= 0.7026 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 427000 TIME(PS) = 874.000 TEMP(K) = 301.25 PRESS = 0.0 - Etot = -15435.9023 EKtot = 3555.6855 EPtot = -18991.5878 - BOND = 33.0914 ANGLE = 18.2373 DIHED = 15.2093 - 1-4 NB = 16.2361 1-4 EEL = -638.9046 VDWAALS = 2771.7290 - EELEC = -21207.1863 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60352.7959 - Density = 0.9835 - DV/DL = 6.8181 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 427000 TIME(PS) = 874.000 TEMP(K) = 301.10 PRESS = 0.0 - Etot = -15431.4223 EKtot = 3560.1655 EPtot = -18991.5878 - BOND = 33.0914 ANGLE = 18.2373 DIHED = 15.2093 - 1-4 NB = 16.2361 1-4 EEL = -638.9046 VDWAALS = 2771.7290 - EELEC = -21207.1863 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60352.7959 - Density = 0.9848 - DV/DL = 6.8181 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 236.28 - SC_Etot= 4.9301 SC_EKtot= 4.9301 SC_EPtot = 0.0000 - SC_BOND= 0.9234 SC_ANGLE= 1.6853 SC_DIHED = 2.9358 - SC_14NB= 0.3228 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 428000 TIME(PS) = 876.000 TEMP(K) = 308.14 PRESS = 0.0 - Etot = -15398.5364 EKtot = 3636.9932 EPtot = -19035.5295 - BOND = 29.7586 ANGLE = 20.6428 DIHED = 14.1504 - 1-4 NB = 14.0883 1-4 EEL = -634.3210 VDWAALS = 2756.1320 - EELEC = -21235.9807 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60035.9182 - Density = 0.9887 - DV/DL = 9.3897 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 428000 TIME(PS) = 876.000 TEMP(K) = 307.94 PRESS = 0.0 - Etot = -15394.5498 EKtot = 3640.9797 EPtot = -19035.5295 - BOND = 29.7586 ANGLE = 20.6428 DIHED = 14.1504 - 1-4 NB = 14.0883 1-4 EEL = -634.3210 VDWAALS = 2756.1320 - EELEC = -21235.9807 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60035.9182 - Density = 0.9900 - DV/DL = 9.3897 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 200.63 - SC_Etot= 4.1863 SC_EKtot= 4.1863 SC_EPtot = 0.0000 - SC_BOND= 4.7727 SC_ANGLE= 1.8872 SC_DIHED = 3.0290 - SC_14NB= 0.2063 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 429000 TIME(PS) = 878.000 TEMP(K) = 301.72 PRESS = 0.0 - Etot = -15523.3583 EKtot = 3561.1216 EPtot = -19084.4799 - BOND = 38.5312 ANGLE = 16.5950 DIHED = 14.3123 - 1-4 NB = 15.1868 1-4 EEL = -641.6697 VDWAALS = 2836.2375 - EELEC = -21363.6730 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60436.2433 - Density = 0.9822 - DV/DL = 2.7968 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 429000 TIME(PS) = 878.000 TEMP(K) = 301.81 PRESS = 0.0 - Etot = -15515.9921 EKtot = 3568.4878 EPtot = -19084.4799 - BOND = 38.5312 ANGLE = 16.5950 DIHED = 14.3123 - 1-4 NB = 15.1868 1-4 EEL = -641.6697 VDWAALS = 2836.2375 - EELEC = -21363.6730 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60436.2433 - Density = 0.9834 - DV/DL = 2.7968 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 439.41 - SC_Etot= 9.1684 SC_EKtot= 9.1684 SC_EPtot = 0.0000 - SC_BOND= 2.6436 SC_ANGLE= 3.9007 SC_DIHED = 4.0641 - SC_14NB= 0.1950 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.10658 - -| TI region 1 - - - NSTEP = 430000 TIME(PS) = 880.000 TEMP(K) = 292.64 PRESS = 0.0 - Etot = -15506.9771 EKtot = 3454.0198 EPtot = -18960.9969 - BOND = 34.6509 ANGLE = 23.9761 DIHED = 18.3318 - 1-4 NB = 16.4556 1-4 EEL = -641.5227 VDWAALS = 2811.6351 - EELEC = -21224.5235 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59901.2387 - Density = 0.9910 - DV/DL = -10.5593 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 430000 TIME(PS) = 880.000 TEMP(K) = 292.55 PRESS = 0.0 - Etot = -15501.9803 EKtot = 3459.0166 EPtot = -18960.9969 - BOND = 34.6509 ANGLE = 23.9761 DIHED = 18.3318 - 1-4 NB = 16.4556 1-4 EEL = -641.5227 VDWAALS = 2811.6351 - EELEC = -21224.5235 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59901.2387 - Density = 0.9922 - DV/DL = -10.5593 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 296.90 - SC_Etot= 6.1949 SC_EKtot= 6.1949 SC_EPtot = 0.0000 - SC_BOND= 3.9120 SC_ANGLE= 3.3831 SC_DIHED = 4.0750 - SC_14NB= 0.7372 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 431000 TIME(PS) = 882.000 TEMP(K) = 300.50 PRESS = 0.0 - Etot = -15452.2839 EKtot = 3546.7371 EPtot = -18999.0210 - BOND = 40.4061 ANGLE = 26.0433 DIHED = 12.4283 - 1-4 NB = 17.5206 1-4 EEL = -639.2460 VDWAALS = 2869.0598 - EELEC = -21325.2330 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59607.2264 - Density = 0.9958 - DV/DL = -9.5388 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 431000 TIME(PS) = 882.000 TEMP(K) = 300.41 PRESS = 0.0 - Etot = -15447.0391 EKtot = 3551.9819 EPtot = -18999.0210 - BOND = 40.4061 ANGLE = 26.0433 DIHED = 12.4283 - 1-4 NB = 17.5206 1-4 EEL = -639.2460 VDWAALS = 2869.0598 - EELEC = -21325.2330 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59607.2264 - Density = 0.9971 - DV/DL = -9.5388 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 279.70 - SC_Etot= 5.8361 SC_EKtot= 5.8361 SC_EPtot = 0.0000 - SC_BOND= 1.3906 SC_ANGLE= 1.9874 SC_DIHED = 4.0585 - SC_14NB= 0.1762 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 432000 TIME(PS) = 884.000 TEMP(K) = 302.17 PRESS = 0.0 - Etot = -15425.2707 EKtot = 3566.4861 EPtot = -18991.7567 - BOND = 34.3029 ANGLE = 21.0411 DIHED = 13.4184 - 1-4 NB = 14.6276 1-4 EEL = -638.5157 VDWAALS = 2906.6868 - EELEC = -21343.3180 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60034.4368 - Density = 0.9888 - DV/DL = 8.9646 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 432000 TIME(PS) = 884.000 TEMP(K) = 302.38 PRESS = 0.0 - Etot = -15416.4816 EKtot = 3575.2751 EPtot = -18991.7567 - BOND = 34.3029 ANGLE = 21.0411 DIHED = 13.4184 - 1-4 NB = 14.6276 1-4 EEL = -638.5157 VDWAALS = 2906.6868 - EELEC = -21343.3180 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60034.4368 - Density = 0.9900 - DV/DL = 8.9646 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 435.66 - SC_Etot= 9.0902 SC_EKtot= 9.0902 SC_EPtot = 0.0000 - SC_BOND= 1.5446 SC_ANGLE= 4.5316 SC_DIHED = 4.2610 - SC_14NB= 0.5777 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 433000 TIME(PS) = 886.000 TEMP(K) = 292.07 PRESS = 0.0 - Etot = -15566.0911 EKtot = 3447.2849 EPtot = -19013.3760 - BOND = 32.0453 ANGLE = 24.1915 DIHED = 13.7878 - 1-4 NB = 14.1509 1-4 EEL = -638.5431 VDWAALS = 2917.0037 - EELEC = -21376.0121 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59781.5371 - Density = 0.9929 - DV/DL = -15.5078 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 433000 TIME(PS) = 886.000 TEMP(K) = 292.12 PRESS = 0.0 - Etot = -15559.3797 EKtot = 3453.9963 EPtot = -19013.3760 - BOND = 32.0453 ANGLE = 24.1915 DIHED = 13.7878 - 1-4 NB = 14.1509 1-4 EEL = -638.5431 VDWAALS = 2917.0037 - EELEC = -21376.0121 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59781.5371 - Density = 0.9942 - DV/DL = -15.5078 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 326.65 - SC_Etot= 6.8158 SC_EKtot= 6.8158 SC_EPtot = 0.0000 - SC_BOND= 3.0973 SC_ANGLE= 5.9125 SC_DIHED = 4.2702 - SC_14NB= 0.3839 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 434000 TIME(PS) = 888.000 TEMP(K) = 297.68 PRESS = 0.0 - Etot = -15562.9751 EKtot = 3513.4990 EPtot = -19076.4741 - BOND = 37.6371 ANGLE = 19.4259 DIHED = 14.3537 - 1-4 NB = 17.5685 1-4 EEL = -643.7971 VDWAALS = 2929.1147 - EELEC = -21450.7771 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59405.8693 - Density = 0.9992 - DV/DL = 21.1950 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 434000 TIME(PS) = 888.000 TEMP(K) = 297.66 PRESS = 0.0 - Etot = -15557.0015 EKtot = 3519.4727 EPtot = -19076.4741 - BOND = 37.6371 ANGLE = 19.4259 DIHED = 14.3537 - 1-4 NB = 17.5685 1-4 EEL = -643.7971 VDWAALS = 2929.1147 - EELEC = -21450.7771 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59405.8693 - Density = 1.0005 - DV/DL = 21.1950 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 292.55 - SC_Etot= 6.1043 SC_EKtot= 6.1043 SC_EPtot = 0.0000 - SC_BOND= 4.3369 SC_ANGLE= 3.4942 SC_DIHED = 3.9589 - SC_14NB= 0.0493 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 435000 TIME(PS) = 890.000 TEMP(K) = 297.41 PRESS = 0.0 - Etot = -15493.5226 EKtot = 3510.3059 EPtot = -19003.8285 - BOND = 34.0023 ANGLE = 24.1960 DIHED = 13.9698 - 1-4 NB = 14.4665 1-4 EEL = -638.8614 VDWAALS = 2684.9627 - EELEC = -21136.5644 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59992.7882 - Density = 0.9894 - DV/DL = -18.9692 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 435000 TIME(PS) = 890.000 TEMP(K) = 297.21 PRESS = 0.0 - Etot = -15489.7353 EKtot = 3514.0933 EPtot = -19003.8285 - BOND = 34.0023 ANGLE = 24.1960 DIHED = 13.9698 - 1-4 NB = 14.4665 1-4 EEL = -638.8614 VDWAALS = 2684.9627 - EELEC = -21136.5644 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59992.7882 - Density = 0.9907 - DV/DL = -18.9692 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 188.33 - SC_Etot= 3.9297 SC_EKtot= 3.9297 SC_EPtot = 0.0000 - SC_BOND= 4.1260 SC_ANGLE= 4.6816 SC_DIHED = 5.7474 - SC_14NB= 0.7767 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 436000 TIME(PS) = 892.000 TEMP(K) = 300.09 PRESS = 0.0 - Etot = -15525.5188 EKtot = 3541.9761 EPtot = -19067.4949 - BOND = 27.4113 ANGLE = 14.9972 DIHED = 15.8479 - 1-4 NB = 16.1177 1-4 EEL = -638.7391 VDWAALS = 2812.1544 - EELEC = -21315.2843 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59372.2344 - Density = 0.9998 - DV/DL = 10.2763 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 436000 TIME(PS) = 892.000 TEMP(K) = 299.96 PRESS = 0.0 - Etot = -15520.8640 EKtot = 3546.6309 EPtot = -19067.4949 - BOND = 27.4113 ANGLE = 14.9972 DIHED = 15.8479 - 1-4 NB = 16.1177 1-4 EEL = -638.7391 VDWAALS = 2812.1544 - EELEC = -21315.2843 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59372.2344 - Density = 1.0010 - DV/DL = 10.2763 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 262.66 - SC_Etot= 5.4804 SC_EKtot= 5.4804 SC_EPtot = 0.0000 - SC_BOND= 1.4908 SC_ANGLE= 5.7961 SC_DIHED = 3.6368 - SC_14NB= 0.2931 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 437000 TIME(PS) = 894.000 TEMP(K) = 299.17 PRESS = 0.0 - Etot = -15616.4845 EKtot = 3531.0649 EPtot = -19147.5494 - BOND = 36.4586 ANGLE = 23.5317 DIHED = 17.2775 - 1-4 NB = 13.7094 1-4 EEL = -636.4008 VDWAALS = 2802.1340 - EELEC = -21404.2598 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59692.3897 - Density = 0.9944 - DV/DL = 19.0373 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 437000 TIME(PS) = 894.000 TEMP(K) = 299.06 PRESS = 0.0 - Etot = -15611.5133 EKtot = 3536.0361 EPtot = -19147.5494 - BOND = 36.4586 ANGLE = 23.5317 DIHED = 17.2775 - 1-4 NB = 13.7094 1-4 EEL = -636.4008 VDWAALS = 2802.1340 - EELEC = -21404.2598 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59692.3897 - Density = 0.9957 - DV/DL = 19.0373 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 251.58 - SC_Etot= 5.2494 SC_EKtot= 5.2494 SC_EPtot = 0.0000 - SC_BOND= 2.0405 SC_ANGLE= 3.6709 SC_DIHED = 3.2254 - SC_14NB= 0.2477 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 438000 TIME(PS) = 896.000 TEMP(K) = 301.26 PRESS = 0.0 - Etot = -15551.9112 EKtot = 3555.7754 EPtot = -19107.6866 - BOND = 37.2291 ANGLE = 18.1549 DIHED = 14.2792 - 1-4 NB = 13.6035 1-4 EEL = -638.1342 VDWAALS = 2874.1528 - EELEC = -21426.9720 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59858.0227 - Density = 0.9917 - DV/DL = -2.0031 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 438000 TIME(PS) = 896.000 TEMP(K) = 301.21 PRESS = 0.0 - Etot = -15546.2738 EKtot = 3561.4128 EPtot = -19107.6866 - BOND = 37.2291 ANGLE = 18.1549 DIHED = 14.2792 - 1-4 NB = 13.6035 1-4 EEL = -638.1342 VDWAALS = 2874.1528 - EELEC = -21426.9720 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59858.0227 - Density = 0.9929 - DV/DL = -2.0031 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 295.56 - SC_Etot= 6.1670 SC_EKtot= 6.1670 SC_EPtot = 0.0000 - SC_BOND= 5.7902 SC_ANGLE= 2.4382 SC_DIHED = 4.1224 - SC_14NB= 0.5609 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 439000 TIME(PS) = 898.000 TEMP(K) = 293.87 PRESS = 0.0 - Etot = -15558.8834 EKtot = 3468.5315 EPtot = -19027.4149 - BOND = 28.3360 ANGLE = 17.5639 DIHED = 20.3768 - 1-4 NB = 15.5614 1-4 EEL = -640.3028 VDWAALS = 2774.7718 - EELEC = -21243.7220 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59711.3745 - Density = 0.9941 - DV/DL = 5.5030 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 439000 TIME(PS) = 898.000 TEMP(K) = 293.51 PRESS = 0.0 - Etot = -15557.0372 EKtot = 3470.3777 EPtot = -19027.4149 - BOND = 28.3360 ANGLE = 17.5639 DIHED = 20.3768 - 1-4 NB = 15.5614 1-4 EEL = -640.3028 VDWAALS = 2774.7718 - EELEC = -21243.7220 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59711.3745 - Density = 0.9953 - DV/DL = 5.5030 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 91.88 - SC_Etot= 1.9171 SC_EKtot= 1.9171 SC_EPtot = 0.0000 - SC_BOND= 5.1079 SC_ANGLE= 2.5672 SC_DIHED = 3.6069 - SC_14NB= 0.4063 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.18051 - -| TI region 1 - - - NSTEP = 440000 TIME(PS) = 900.000 TEMP(K) = 307.09 PRESS = 0.0 - Etot = -15484.6340 EKtot = 3624.5254 EPtot = -19109.1594 - BOND = 26.4388 ANGLE = 22.2029 DIHED = 20.8651 - 1-4 NB = 17.3219 1-4 EEL = -637.0813 VDWAALS = 2825.2873 - EELEC = -21384.1940 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60291.6408 - Density = 0.9845 - DV/DL = -14.2623 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 440000 TIME(PS) = 900.000 TEMP(K) = 306.83 PRESS = 0.0 - Etot = -15481.2995 EKtot = 3627.8599 EPtot = -19109.1594 - BOND = 26.4388 ANGLE = 22.2029 DIHED = 20.8651 - 1-4 NB = 17.3219 1-4 EEL = -637.0813 VDWAALS = 2825.2873 - EELEC = -21384.1940 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60291.6408 - Density = 0.9858 - DV/DL = -14.2623 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 222.02 - SC_Etot= 4.6325 SC_EKtot= 4.6325 SC_EPtot = 0.0000 - SC_BOND= 0.9240 SC_ANGLE= 1.6331 SC_DIHED = 4.5539 - SC_14NB= 1.0166 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 441000 TIME(PS) = 902.000 TEMP(K) = 290.96 PRESS = 0.0 - Etot = -15510.5720 EKtot = 3434.1243 EPtot = -18944.6963 - BOND = 27.3454 ANGLE = 21.1024 DIHED = 20.3427 - 1-4 NB = 16.3019 1-4 EEL = -643.3241 VDWAALS = 2682.6965 - EELEC = -21069.1612 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60949.7262 - Density = 0.9739 - DV/DL = -4.9958 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 441000 TIME(PS) = 902.000 TEMP(K) = 290.99 PRESS = 0.0 - Etot = -15504.1314 EKtot = 3440.5649 EPtot = -18944.6963 - BOND = 27.3454 ANGLE = 21.1024 DIHED = 20.3427 - 1-4 NB = 16.3019 1-4 EEL = -643.3241 VDWAALS = 2682.6965 - EELEC = -21069.1612 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60949.7262 - Density = 0.9751 - DV/DL = -4.9958 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 317.92 - SC_Etot= 6.6336 SC_EKtot= 6.6336 SC_EPtot = 0.0000 - SC_BOND= 4.5480 SC_ANGLE= 2.9347 SC_DIHED = 2.6524 - SC_14NB= 0.6346 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 442000 TIME(PS) = 904.000 TEMP(K) = 300.52 PRESS = 0.0 - Etot = -15495.7402 EKtot = 3547.0210 EPtot = -19042.7612 - BOND = 28.9260 ANGLE = 20.0135 DIHED = 14.3300 - 1-4 NB = 14.9893 1-4 EEL = -638.0575 VDWAALS = 2822.5337 - EELEC = -21305.4961 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60548.8333 - Density = 0.9804 - DV/DL = 4.6392 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 442000 TIME(PS) = 904.000 TEMP(K) = 300.64 PRESS = 0.0 - Etot = -15488.1025 EKtot = 3554.6587 EPtot = -19042.7612 - BOND = 28.9260 ANGLE = 20.0135 DIHED = 14.3300 - 1-4 NB = 14.9893 1-4 EEL = -638.0575 VDWAALS = 2822.5337 - EELEC = -21305.4961 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60548.8333 - Density = 0.9816 - DV/DL = 4.6392 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 416.46 - SC_Etot= 8.6896 SC_EKtot= 8.6896 SC_EPtot = 0.0000 - SC_BOND= 2.0910 SC_ANGLE= 1.8884 SC_DIHED = 2.9735 - SC_14NB= 0.0804 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 443000 TIME(PS) = 906.000 TEMP(K) = 299.51 PRESS = 0.0 - Etot = -15520.8927 EKtot = 3535.0938 EPtot = -19055.9865 - BOND = 26.3391 ANGLE = 24.7558 DIHED = 15.6425 - 1-4 NB = 14.8070 1-4 EEL = -640.7778 VDWAALS = 2760.0877 - EELEC = -21256.8407 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59904.4252 - Density = 0.9909 - DV/DL = -3.7878 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 443000 TIME(PS) = 906.000 TEMP(K) = 299.48 PRESS = 0.0 - Etot = -15515.0172 EKtot = 3540.9692 EPtot = -19055.9865 - BOND = 26.3391 ANGLE = 24.7558 DIHED = 15.6425 - 1-4 NB = 14.8070 1-4 EEL = -640.7778 VDWAALS = 2760.0877 - EELEC = -21256.8407 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59904.4252 - Density = 0.9921 - DV/DL = -3.7878 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 289.39 - SC_Etot= 6.0384 SC_EKtot= 6.0384 SC_EPtot = 0.0000 - SC_BOND= 4.3307 SC_ANGLE= 2.4757 SC_DIHED = 3.3590 - SC_14NB= 0.1496 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 444000 TIME(PS) = 908.000 TEMP(K) = 301.21 PRESS = 0.0 - Etot = -15527.5863 EKtot = 3555.1907 EPtot = -19082.7769 - BOND = 26.8893 ANGLE = 18.5455 DIHED = 18.7696 - 1-4 NB = 14.4905 1-4 EEL = -636.0848 VDWAALS = 2707.6968 - EELEC = -21233.0838 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60391.7247 - Density = 0.9829 - DV/DL = -1.7273 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 444000 TIME(PS) = 908.000 TEMP(K) = 300.84 PRESS = 0.0 - Etot = -15525.7327 EKtot = 3557.0442 EPtot = -19082.7769 - BOND = 26.8893 ANGLE = 18.5455 DIHED = 18.7696 - 1-4 NB = 14.4905 1-4 EEL = -636.0848 VDWAALS = 2707.6968 - EELEC = -21233.0838 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60391.7247 - Density = 0.9841 - DV/DL = -1.7273 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 183.83 - SC_Etot= 3.8358 SC_EKtot= 3.8358 SC_EPtot = 0.0000 - SC_BOND= 2.1135 SC_ANGLE= 3.0343 SC_DIHED = 4.9005 - SC_14NB= 0.5129 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 445000 TIME(PS) = 910.000 TEMP(K) = 301.87 PRESS = 0.0 - Etot = -15547.7249 EKtot = 3563.0039 EPtot = -19110.7288 - BOND = 23.5499 ANGLE = 13.9802 DIHED = 18.1634 - 1-4 NB = 13.6832 1-4 EEL = -635.2307 VDWAALS = 2952.2954 - EELEC = -21497.1704 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59913.4920 - Density = 0.9908 - DV/DL = -6.1360 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 445000 TIME(PS) = 910.000 TEMP(K) = 301.50 PRESS = 0.0 - Etot = -15545.9139 EKtot = 3564.8149 EPtot = -19110.7288 - BOND = 23.5499 ANGLE = 13.9802 DIHED = 18.1634 - 1-4 NB = 13.6832 1-4 EEL = -635.2307 VDWAALS = 2952.2954 - EELEC = -21497.1704 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59913.4920 - Density = 0.9920 - DV/DL = -6.1360 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 235.75 - SC_Etot= 4.9191 SC_EKtot= 4.9191 SC_EPtot = 0.0000 - SC_BOND= 2.7485 SC_ANGLE= 1.5213 SC_DIHED = 4.0388 - SC_14NB= 0.2215 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 446000 TIME(PS) = 912.000 TEMP(K) = 300.98 PRESS = 0.0 - Etot = -15483.2198 EKtot = 3552.4734 EPtot = -19035.6932 - BOND = 31.4697 ANGLE = 19.4919 DIHED = 20.0615 - 1-4 NB = 15.3816 1-4 EEL = -647.0010 VDWAALS = 2759.5790 - EELEC = -21234.6759 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60067.5047 - Density = 0.9882 - DV/DL = -11.6663 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 446000 TIME(PS) = 912.000 TEMP(K) = 301.31 PRESS = 0.0 - Etot = -15473.0445 EKtot = 3562.6487 EPtot = -19035.6932 - BOND = 31.4697 ANGLE = 19.4919 DIHED = 20.0615 - 1-4 NB = 15.3816 1-4 EEL = -647.0010 VDWAALS = 2759.5790 - EELEC = -21234.6759 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60067.5047 - Density = 0.9894 - DV/DL = -11.6663 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 505.05 - SC_Etot= 10.5382 SC_EKtot= 10.5382 SC_EPtot = 0.0000 - SC_BOND= 3.8796 SC_ANGLE= 1.7280 SC_DIHED = 3.2069 - SC_14NB= 1.0120 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 447000 TIME(PS) = 914.000 TEMP(K) = 297.89 PRESS = 0.0 - Etot = -15552.2201 EKtot = 3515.9600 EPtot = -19068.1800 - BOND = 36.1899 ANGLE = 18.6391 DIHED = 16.5149 - 1-4 NB = 13.0647 1-4 EEL = -632.6114 VDWAALS = 2734.4593 - EELEC = -21254.4366 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59690.8365 - Density = 0.9945 - DV/DL = 3.9113 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 447000 TIME(PS) = 914.000 TEMP(K) = 297.99 PRESS = 0.0 - Etot = -15544.7923 EKtot = 3523.3877 EPtot = -19068.1800 - BOND = 36.1899 ANGLE = 18.6391 DIHED = 16.5149 - 1-4 NB = 13.0647 1-4 EEL = -632.6114 VDWAALS = 2734.4593 - EELEC = -21254.4366 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59690.8365 - Density = 0.9957 - DV/DL = 3.9113 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 390.60 - SC_Etot= 8.1500 SC_EKtot= 8.1500 SC_EPtot = 0.0000 - SC_BOND= 5.2404 SC_ANGLE= 1.6505 SC_DIHED = 4.0617 - SC_14NB= 0.9275 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 448000 TIME(PS) = 916.000 TEMP(K) = 299.14 PRESS = 0.0 - Etot = -15522.3979 EKtot = 3530.7166 EPtot = -19053.1145 - BOND = 32.6839 ANGLE = 17.4524 DIHED = 22.4841 - 1-4 NB = 14.2697 1-4 EEL = -645.4368 VDWAALS = 2927.5212 - EELEC = -21422.0891 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59748.6014 - Density = 0.9935 - DV/DL = 13.0824 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 448000 TIME(PS) = 916.000 TEMP(K) = 299.04 PRESS = 0.0 - Etot = -15517.3027 EKtot = 3535.8118 EPtot = -19053.1145 - BOND = 32.6839 ANGLE = 17.4524 DIHED = 22.4841 - 1-4 NB = 14.2697 1-4 EEL = -645.4368 VDWAALS = 2927.5212 - EELEC = -21422.0891 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59748.6014 - Density = 0.9947 - DV/DL = 13.0824 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 292.73 - SC_Etot= 6.1080 SC_EKtot= 6.1080 SC_EPtot = 0.0000 - SC_BOND= 1.9329 SC_ANGLE= 1.1347 SC_DIHED = 4.1942 - SC_14NB= 0.3004 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 449000 TIME(PS) = 918.000 TEMP(K) = 295.23 PRESS = 0.0 - Etot = -15512.8092 EKtot = 3484.5566 EPtot = -18997.3659 - BOND = 39.6204 ANGLE = 21.2033 DIHED = 18.1971 - 1-4 NB = 16.5416 1-4 EEL = -638.0408 VDWAALS = 2865.2980 - EELEC = -21320.1855 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59718.0326 - Density = 0.9940 - DV/DL = -13.0027 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 449000 TIME(PS) = 918.000 TEMP(K) = 295.12 PRESS = 0.0 - Etot = -15507.9816 EKtot = 3489.3843 EPtot = -18997.3659 - BOND = 39.6204 ANGLE = 21.2033 DIHED = 18.1971 - 1-4 NB = 16.5416 1-4 EEL = -638.0408 VDWAALS = 2865.2980 - EELEC = -21320.1855 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59718.0326 - Density = 0.9952 - DV/DL = -13.0027 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 276.79 - SC_Etot= 5.7754 SC_EKtot= 5.7754 SC_EPtot = 0.0000 - SC_BOND= 3.3671 SC_ANGLE= 8.3036 SC_DIHED = 3.7277 - SC_14NB= 0.4859 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.36620 -wrapping first mol.: 0.00000 0.00000 34.36620 - -| TI region 1 - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 286.43 PRESS = 0.0 - Etot = -15564.3883 EKtot = 3380.7427 EPtot = -18945.1310 - BOND = 31.4173 ANGLE = 25.1970 DIHED = 17.0904 - 1-4 NB = 14.0908 1-4 EEL = -639.0168 VDWAALS = 2706.9558 - EELEC = -21100.8654 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61279.5799 - Density = 0.9687 - DV/DL = 4.2364 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 286.63 PRESS = 0.0 - Etot = -15556.1222 EKtot = 3389.0088 EPtot = -18945.1310 - BOND = 31.4173 ANGLE = 25.1970 DIHED = 17.0904 - 1-4 NB = 14.0908 1-4 EEL = -639.0168 VDWAALS = 2706.9558 - EELEC = -21100.8654 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61279.5799 - Density = 0.9699 - DV/DL = 4.2364 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 466.43 - SC_Etot= 9.7324 SC_EKtot= 9.7324 SC_EPtot = 0.0000 - SC_BOND= 1.0225 SC_ANGLE= 2.5682 SC_DIHED = 4.7827 - SC_14NB= 1.4239 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 298.50 PRESS = 0.0 - Etot = -15487.0103 EKtot = 3523.1221 EPtot = -19010.1324 - BOND = 32.0933 ANGLE = 20.5075 DIHED = 16.6269 - 1-4 NB = 15.1542 1-4 EEL = -639.7303 VDWAALS = 2781.6482 - EELEC = -21236.4323 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.9082 - Density = 0.9880 - DV/DL = 2.6532 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.73 PRESS = 0.0 - Etot = 74.7597 EKtot = 44.0132 EPtot = 64.2262 - BOND = 3.8937 ANGLE = 3.6737 DIHED = 3.3250 - 1-4 NB = 1.4620 1-4 EEL = 4.3502 VDWAALS = 68.9866 - EELEC = 107.0299 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 385.9490 - Density = 0.0063 - DV/DL = 9.8678 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 298.42 PRESS = 0.0 - Etot = -15481.6621 EKtot = 3528.4703 EPtot = -19010.1324 - BOND = 32.0933 ANGLE = 20.5075 DIHED = 16.6269 - 1-4 NB = 15.1542 1-4 EEL = -639.7303 VDWAALS = 2781.6482 - EELEC = -21236.4323 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.9082 - Density = 0.9892 - DV/DL = 2.6532 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 292.15 - SC_Etot= 16.0106 SC_EKtot= 6.0959 SC_EPtot = 9.9146 - SC_BOND= 2.7931 SC_ANGLE= 2.8354 SC_DIHED = 3.8568 - SC_14NB= 0.5300 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.72 PRESS = 0.0 - Etot = 74.7009 EKtot = 43.9719 EPtot = 64.2262 - BOND = 3.8937 ANGLE = 3.6737 DIHED = 3.3250 - 1-4 NB = 1.4620 1-4 EEL = 4.3502 VDWAALS = 68.9866 - EELEC = 107.0299 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 385.9490 - Density = 0.0063 - DV/DL = 9.8678 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 86.87 - SC_Etot= 2.8604 SC_EKtot= 1.8125 SC_EPtot = 2.3273 - SC_BOND= 1.5239 SC_ANGLE= 1.2406 SC_DIHED = 0.8763 - SC_14NB= 0.2862 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.72 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 2.6340 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3357 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 2.6340 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 451000 TIME(PS) = 922.000 TEMP(K) = 297.28 PRESS = 0.0 - Etot = -15343.3500 EKtot = 3508.8127 EPtot = -18852.1628 - BOND = 34.9637 ANGLE = 21.9648 DIHED = 24.4149 - 1-4 NB = 14.8534 1-4 EEL = -645.7496 VDWAALS = 2734.4658 - EELEC = -21037.0757 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60870.9951 - Density = 0.9752 - DV/DL = -11.9732 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 451000 TIME(PS) = 922.000 TEMP(K) = 297.25 PRESS = 0.0 - Etot = -15337.5258 EKtot = 3514.6370 EPtot = -18852.1628 - BOND = 34.9637 ANGLE = 21.9648 DIHED = 24.4149 - 1-4 NB = 14.8534 1-4 EEL = -645.7496 VDWAALS = 2734.4658 - EELEC = -21037.0757 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60870.9951 - Density = 0.9764 - DV/DL = -11.9732 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 314.96 - SC_Etot= 6.5718 SC_EKtot= 6.5718 SC_EPtot = 0.0000 - SC_BOND= 2.9823 SC_ANGLE= 2.6713 SC_DIHED = 4.6184 - SC_14NB= 0.3403 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 452000 TIME(PS) = 924.000 TEMP(K) = 300.59 PRESS = 0.0 - Etot = -15411.4751 EKtot = 3547.8840 EPtot = -18959.3592 - BOND = 29.9314 ANGLE = 21.7568 DIHED = 15.4825 - 1-4 NB = 15.3769 1-4 EEL = -639.6587 VDWAALS = 2802.8943 - EELEC = -21205.1424 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59953.6076 - Density = 0.9901 - DV/DL = 11.5313 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 452000 TIME(PS) = 924.000 TEMP(K) = 300.78 PRESS = 0.0 - Etot = -15403.0108 EKtot = 3556.3484 EPtot = -18959.3592 - BOND = 29.9314 ANGLE = 21.7568 DIHED = 15.4825 - 1-4 NB = 15.3769 1-4 EEL = -639.6587 VDWAALS = 2802.8943 - EELEC = -21205.1424 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59953.6076 - Density = 0.9913 - DV/DL = 11.5313 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 445.54 - SC_Etot= 9.2965 SC_EKtot= 9.2965 SC_EPtot = 0.0000 - SC_BOND= 2.7883 SC_ANGLE= 2.2633 SC_DIHED = 3.9593 - SC_14NB= 0.3220 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 453000 TIME(PS) = 926.000 TEMP(K) = 300.80 PRESS = 0.0 - Etot = -15475.3377 EKtot = 3550.3777 EPtot = -19025.7154 - BOND = 34.1429 ANGLE = 21.7547 DIHED = 16.3488 - 1-4 NB = 11.8165 1-4 EEL = -631.8196 VDWAALS = 2738.5240 - EELEC = -21216.4825 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60161.5905 - Density = 0.9867 - DV/DL = 2.7377 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 453000 TIME(PS) = 926.000 TEMP(K) = 300.67 PRESS = 0.0 - Etot = -15470.6577 EKtot = 3555.0576 EPtot = -19025.7154 - BOND = 34.1429 ANGLE = 21.7547 DIHED = 16.3488 - 1-4 NB = 11.8165 1-4 EEL = -631.8196 VDWAALS = 2738.5240 - EELEC = -21216.4825 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60161.5905 - Density = 0.9879 - DV/DL = 2.7377 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 295.38 - SC_Etot= 6.1633 SC_EKtot= 6.1633 SC_EPtot = 0.0000 - SC_BOND= 0.7258 SC_ANGLE= 4.1874 SC_DIHED = 3.5264 - SC_14NB= 1.1903 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 454000 TIME(PS) = 928.000 TEMP(K) = 297.02 PRESS = 0.0 - Etot = -15472.9542 EKtot = 3505.7168 EPtot = -18978.6710 - BOND = 19.8799 ANGLE = 22.3210 DIHED = 20.5116 - 1-4 NB = 13.3771 1-4 EEL = -634.8322 VDWAALS = 2663.7454 - EELEC = -21083.6738 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60116.9711 - Density = 0.9874 - DV/DL = 5.0793 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 454000 TIME(PS) = 928.000 TEMP(K) = 296.93 PRESS = 0.0 - Etot = -15467.7848 EKtot = 3510.8862 EPtot = -18978.6710 - BOND = 19.8799 ANGLE = 22.3210 DIHED = 20.5116 - 1-4 NB = 13.3771 1-4 EEL = -634.8322 VDWAALS = 2663.7454 - EELEC = -21083.6738 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60116.9711 - Density = 0.9886 - DV/DL = 5.0793 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 265.61 - SC_Etot= 5.5420 SC_EKtot= 5.5420 SC_EPtot = 0.0000 - SC_BOND= 1.3009 SC_ANGLE= 2.5939 SC_DIHED = 4.3812 - SC_14NB= 0.4950 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 455000 TIME(PS) = 930.000 TEMP(K) = 299.26 PRESS = 0.0 - Etot = -15612.5344 EKtot = 3532.1028 EPtot = -19144.6372 - BOND = 27.6858 ANGLE = 22.3229 DIHED = 23.7865 - 1-4 NB = 14.6946 1-4 EEL = -635.1957 VDWAALS = 2868.3874 - EELEC = -21466.3185 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59550.9008 - Density = 0.9968 - DV/DL = 16.3815 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 455000 TIME(PS) = 930.000 TEMP(K) = 299.09 PRESS = 0.0 - Etot = -15608.2033 EKtot = 3536.4338 EPtot = -19144.6372 - BOND = 27.6858 ANGLE = 22.3229 DIHED = 23.7865 - 1-4 NB = 14.6946 1-4 EEL = -635.1957 VDWAALS = 2868.3874 - EELEC = -21466.3185 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59550.9008 - Density = 0.9980 - DV/DL = 16.3815 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 239.51 - SC_Etot= 4.9974 SC_EKtot= 4.9974 SC_EPtot = 0.0000 - SC_BOND= 2.2041 SC_ANGLE= 2.5239 SC_DIHED = 2.5882 - SC_14NB= 0.5085 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 456000 TIME(PS) = 932.000 TEMP(K) = 296.75 PRESS = 0.0 - Etot = -15568.6672 EKtot = 3502.5635 EPtot = -19071.2306 - BOND = 30.9316 ANGLE = 26.0284 DIHED = 13.0501 - 1-4 NB = 15.8230 1-4 EEL = -643.2603 VDWAALS = 2782.1523 - EELEC = -21295.9556 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59910.1167 - Density = 0.9908 - DV/DL = 8.0978 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 456000 TIME(PS) = 932.000 TEMP(K) = 296.57 PRESS = 0.0 - Etot = -15564.6383 EKtot = 3506.5923 EPtot = -19071.2306 - BOND = 30.9316 ANGLE = 26.0284 DIHED = 13.0501 - 1-4 NB = 15.8230 1-4 EEL = -643.2603 VDWAALS = 2782.1523 - EELEC = -21295.9556 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59910.1167 - Density = 0.9920 - DV/DL = 8.0978 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 213.31 - SC_Etot= 4.4508 SC_EKtot= 4.4508 SC_EPtot = 0.0000 - SC_BOND= 5.0171 SC_ANGLE= 1.9221 SC_DIHED = 5.7293 - SC_14NB= 0.6099 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 457000 TIME(PS) = 934.000 TEMP(K) = 295.54 PRESS = 0.0 - Etot = -15450.0187 EKtot = 3488.1914 EPtot = -18938.2101 - BOND = 35.3107 ANGLE = 21.0037 DIHED = 17.4951 - 1-4 NB = 13.4233 1-4 EEL = -634.3819 VDWAALS = 2788.7430 - EELEC = -21179.8041 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60458.7559 - Density = 0.9818 - DV/DL = -3.5320 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 457000 TIME(PS) = 934.000 TEMP(K) = 295.40 PRESS = 0.0 - Etot = -15445.4855 EKtot = 3492.7246 EPtot = -18938.2101 - BOND = 35.3107 ANGLE = 21.0037 DIHED = 17.4951 - 1-4 NB = 13.4233 1-4 EEL = -634.3819 VDWAALS = 2788.7430 - EELEC = -21179.8041 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60458.7559 - Density = 0.9830 - DV/DL = -3.5320 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 266.02 - SC_Etot= 5.5506 SC_EKtot= 5.5506 SC_EPtot = 0.0000 - SC_BOND= 1.3793 SC_ANGLE= 2.8844 SC_DIHED = 3.5324 - SC_14NB= 0.6747 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 458000 TIME(PS) = 936.000 TEMP(K) = 299.34 PRESS = 0.0 - Etot = -15513.7279 EKtot = 3533.0308 EPtot = -19046.7586 - BOND = 38.1850 ANGLE = 15.6289 DIHED = 20.8072 - 1-4 NB = 12.8582 1-4 EEL = -638.7777 VDWAALS = 2767.9081 - EELEC = -21263.3684 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60542.6179 - Density = 0.9805 - DV/DL = -5.6438 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 458000 TIME(PS) = 936.000 TEMP(K) = 299.24 PRESS = 0.0 - Etot = -15508.6219 EKtot = 3538.1367 EPtot = -19046.7586 - BOND = 38.1850 ANGLE = 15.6289 DIHED = 20.8072 - 1-4 NB = 12.8582 1-4 EEL = -638.7777 VDWAALS = 2767.9081 - EELEC = -21263.3684 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60542.6179 - Density = 0.9817 - DV/DL = -5.6438 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 288.87 - SC_Etot= 6.0275 SC_EKtot= 6.0275 SC_EPtot = 0.0000 - SC_BOND= 4.2672 SC_ANGLE= 1.7671 SC_DIHED = 2.8034 - SC_14NB= 0.6370 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 459000 TIME(PS) = 938.000 TEMP(K) = 300.58 PRESS = 0.0 - Etot = -15373.7748 EKtot = 3547.6665 EPtot = -18921.4413 - BOND = 31.0844 ANGLE = 19.8980 DIHED = 14.3407 - 1-4 NB = 16.6566 1-4 EEL = -639.2304 VDWAALS = 2732.9008 - EELEC = -21097.0914 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60274.0136 - Density = 0.9848 - DV/DL = -5.3889 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 459000 TIME(PS) = 938.000 TEMP(K) = 300.57 PRESS = 0.0 - Etot = -15367.5148 EKtot = 3553.9265 EPtot = -18921.4413 - BOND = 31.0844 ANGLE = 19.8980 DIHED = 14.3407 - 1-4 NB = 16.6566 1-4 EEL = -639.2304 VDWAALS = 2732.9008 - EELEC = -21097.0914 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60274.0136 - Density = 0.9860 - DV/DL = -5.3889 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 331.65 - SC_Etot= 6.9201 SC_EKtot= 6.9201 SC_EPtot = 0.0000 - SC_BOND= 2.8684 SC_ANGLE= 1.6878 SC_DIHED = 3.1469 - SC_14NB= 0.3087 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.23604 - -| TI region 1 - - - NSTEP = 460000 TIME(PS) = 940.000 TEMP(K) = 299.67 PRESS = 0.0 - Etot = -15480.7075 EKtot = 3536.9939 EPtot = -19017.7014 - BOND = 32.5716 ANGLE = 18.9670 DIHED = 16.0462 - 1-4 NB = 15.9152 1-4 EEL = -639.1009 VDWAALS = 2753.9479 - EELEC = -21216.0485 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60585.9348 - Density = 0.9798 - DV/DL = 14.8472 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 460000 TIME(PS) = 940.000 TEMP(K) = 299.43 PRESS = 0.0 - Etot = -15477.2588 EKtot = 3540.4426 EPtot = -19017.7014 - BOND = 32.5716 ANGLE = 18.9670 DIHED = 16.0462 - 1-4 NB = 15.9152 1-4 EEL = -639.1009 VDWAALS = 2753.9479 - EELEC = -21216.0485 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60585.9348 - Density = 0.9810 - DV/DL = 14.8472 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 187.07 - SC_Etot= 3.9033 SC_EKtot= 3.9033 SC_EPtot = 0.0000 - SC_BOND= 2.0116 SC_ANGLE= 1.7709 SC_DIHED = 2.9833 - SC_14NB= 1.2060 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 461000 TIME(PS) = 942.000 TEMP(K) = 295.65 PRESS = 0.0 - Etot = -15554.1691 EKtot = 3489.4790 EPtot = -19043.6481 - BOND = 32.0929 ANGLE = 18.9075 DIHED = 11.7673 - 1-4 NB = 16.4737 1-4 EEL = -644.7031 VDWAALS = 2748.9551 - EELEC = -21227.1415 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60263.2724 - Density = 0.9850 - DV/DL = -2.6665 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 461000 TIME(PS) = 942.000 TEMP(K) = 295.72 PRESS = 0.0 - Etot = -15547.1695 EKtot = 3496.4785 EPtot = -19043.6481 - BOND = 32.0929 ANGLE = 18.9075 DIHED = 11.7673 - 1-4 NB = 16.4737 1-4 EEL = -644.7031 VDWAALS = 2748.9551 - EELEC = -21227.1415 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60263.2724 - Density = 0.9862 - DV/DL = -2.6665 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 367.90 - SC_Etot= 7.6764 SC_EKtot= 7.6764 SC_EPtot = 0.0000 - SC_BOND= 3.5065 SC_ANGLE= 1.4118 SC_DIHED = 5.5606 - SC_14NB= 0.5064 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 462000 TIME(PS) = 944.000 TEMP(K) = 294.20 PRESS = 0.0 - Etot = -15528.1276 EKtot = 3472.4546 EPtot = -19000.5822 - BOND = 33.0241 ANGLE = 22.4499 DIHED = 16.5318 - 1-4 NB = 12.6484 1-4 EEL = -639.0688 VDWAALS = 2776.1548 - EELEC = -21222.3224 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60286.1775 - Density = 0.9846 - DV/DL = 7.6966 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 462000 TIME(PS) = 944.000 TEMP(K) = 294.16 PRESS = 0.0 - Etot = -15522.5232 EKtot = 3478.0591 EPtot = -19000.5822 - BOND = 33.0241 ANGLE = 22.4499 DIHED = 16.5318 - 1-4 NB = 12.6484 1-4 EEL = -639.0688 VDWAALS = 2776.1548 - EELEC = -21222.3224 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60286.1775 - Density = 0.9858 - DV/DL = 7.6966 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 354.12 - SC_Etot= 7.3890 SC_EKtot= 7.3890 SC_EPtot = 0.0000 - SC_BOND= 2.6611 SC_ANGLE= 2.7872 SC_DIHED = 7.4072 - SC_14NB= 0.9384 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 463000 TIME(PS) = 946.000 TEMP(K) = 294.46 PRESS = 0.0 - Etot = -15602.7206 EKtot = 3475.4717 EPtot = -19078.1923 - BOND = 30.8502 ANGLE = 30.3621 DIHED = 15.2223 - 1-4 NB = 14.1967 1-4 EEL = -638.6489 VDWAALS = 2849.9739 - EELEC = -21380.1486 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60063.8636 - Density = 0.9883 - DV/DL = -6.5526 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 463000 TIME(PS) = 946.000 TEMP(K) = 294.51 PRESS = 0.0 - Etot = -15595.9491 EKtot = 3482.2432 EPtot = -19078.1923 - BOND = 30.8502 ANGLE = 30.3621 DIHED = 15.2223 - 1-4 NB = 14.1967 1-4 EEL = -638.6489 VDWAALS = 2849.9739 - EELEC = -21380.1486 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60063.8636 - Density = 0.9895 - DV/DL = -6.5526 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 349.91 - SC_Etot= 7.3011 SC_EKtot= 7.3011 SC_EPtot = 0.0000 - SC_BOND= 1.8101 SC_ANGLE= 1.9701 SC_DIHED = 4.3846 - SC_14NB= 0.6780 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 464000 TIME(PS) = 948.000 TEMP(K) = 297.09 PRESS = 0.0 - Etot = -15461.5323 EKtot = 3506.5430 EPtot = -18968.0753 - BOND = 29.0115 ANGLE = 20.9952 DIHED = 18.1569 - 1-4 NB = 14.1044 1-4 EEL = -632.0327 VDWAALS = 2752.5789 - EELEC = -21170.8894 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60287.7339 - Density = 0.9846 - DV/DL = -4.8933 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 464000 TIME(PS) = 948.000 TEMP(K) = 297.07 PRESS = 0.0 - Etot = -15455.6319 EKtot = 3512.4434 EPtot = -18968.0753 - BOND = 29.0115 ANGLE = 20.9952 DIHED = 18.1569 - 1-4 NB = 14.1044 1-4 EEL = -632.0327 VDWAALS = 2752.5789 - EELEC = -21170.8894 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60287.7339 - Density = 0.9858 - DV/DL = -4.8933 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 283.67 - SC_Etot= 5.9190 SC_EKtot= 5.9190 SC_EPtot = 0.0000 - SC_BOND= 1.9081 SC_ANGLE= 1.6151 SC_DIHED = 3.5635 - SC_14NB= 0.6547 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 465000 TIME(PS) = 950.000 TEMP(K) = 304.18 PRESS = 0.0 - Etot = -15575.5731 EKtot = 3590.2485 EPtot = -19165.8216 - BOND = 30.0220 ANGLE = 22.8353 DIHED = 18.8890 - 1-4 NB = 14.5433 1-4 EEL = -635.8348 VDWAALS = 2855.2478 - EELEC = -21471.5243 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59161.1054 - Density = 1.0034 - DV/DL = -23.1376 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 465000 TIME(PS) = 950.000 TEMP(K) = 304.01 PRESS = 0.0 - Etot = -15571.2820 EKtot = 3594.5396 EPtot = -19165.8216 - BOND = 30.0220 ANGLE = 22.8353 DIHED = 18.8890 - 1-4 NB = 14.5433 1-4 EEL = -635.8348 VDWAALS = 2855.2478 - EELEC = -21471.5243 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59161.1054 - Density = 1.0046 - DV/DL = -23.1376 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 218.37 - SC_Etot= 4.5564 SC_EKtot= 4.5564 SC_EPtot = 0.0000 - SC_BOND= 1.6592 SC_ANGLE= 3.1371 SC_DIHED = 2.8228 - SC_14NB= 0.2690 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 466000 TIME(PS) = 952.000 TEMP(K) = 295.30 PRESS = 0.0 - Etot = -15628.4386 EKtot = 3485.3452 EPtot = -19113.7838 - BOND = 37.5103 ANGLE = 25.4150 DIHED = 14.5916 - 1-4 NB = 17.0547 1-4 EEL = -646.9869 VDWAALS = 2859.4429 - EELEC = -21420.8113 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59074.5788 - Density = 1.0048 - DV/DL = 2.6280 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 466000 TIME(PS) = 952.000 TEMP(K) = 295.33 PRESS = 0.0 - Etot = -15621.8668 EKtot = 3491.9170 EPtot = -19113.7838 - BOND = 37.5103 ANGLE = 25.4150 DIHED = 14.5916 - 1-4 NB = 17.0547 1-4 EEL = -646.9869 VDWAALS = 2859.4429 - EELEC = -21420.8113 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59074.5788 - Density = 1.0061 - DV/DL = 2.6280 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 348.86 - SC_Etot= 7.2792 SC_EKtot= 7.2792 SC_EPtot = 0.0000 - SC_BOND= 1.0094 SC_ANGLE= 2.9284 SC_DIHED = 5.2232 - SC_14NB= 0.7375 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 467000 TIME(PS) = 954.000 TEMP(K) = 298.45 PRESS = 0.0 - Etot = -15597.0383 EKtot = 3522.6001 EPtot = -19119.6384 - BOND = 32.8970 ANGLE = 19.0419 DIHED = 16.4050 - 1-4 NB = 15.5596 1-4 EEL = -636.2145 VDWAALS = 2868.8964 - EELEC = -21436.2239 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59549.0636 - Density = 0.9968 - DV/DL = 3.5405 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 467000 TIME(PS) = 954.000 TEMP(K) = 298.51 PRESS = 0.0 - Etot = -15590.1116 EKtot = 3529.5269 EPtot = -19119.6384 - BOND = 32.8970 ANGLE = 19.0419 DIHED = 16.4050 - 1-4 NB = 15.5596 1-4 EEL = -636.2145 VDWAALS = 2868.8964 - EELEC = -21436.2239 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59549.0636 - Density = 0.9980 - DV/DL = 3.5405 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 362.89 - SC_Etot= 7.5718 SC_EKtot= 7.5718 SC_EPtot = 0.0000 - SC_BOND= 2.5188 SC_ANGLE= 1.6293 SC_DIHED = 3.6041 - SC_14NB= 0.1793 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 468000 TIME(PS) = 956.000 TEMP(K) = 297.89 PRESS = 0.0 - Etot = -15519.6057 EKtot = 3516.0049 EPtot = -19035.6105 - BOND = 29.0228 ANGLE = 23.6251 DIHED = 14.7901 - 1-4 NB = 15.9371 1-4 EEL = -639.7213 VDWAALS = 2733.0721 - EELEC = -21212.3366 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60208.8852 - Density = 0.9859 - DV/DL = -5.2534 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 468000 TIME(PS) = 956.000 TEMP(K) = 297.78 PRESS = 0.0 - Etot = -15514.7194 EKtot = 3520.8911 EPtot = -19035.6105 - BOND = 29.0228 ANGLE = 23.6251 DIHED = 14.7901 - 1-4 NB = 15.9371 1-4 EEL = -639.7213 VDWAALS = 2733.0721 - EELEC = -21212.3366 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60208.8852 - Density = 0.9871 - DV/DL = -5.2534 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 266.06 - SC_Etot= 5.5515 SC_EKtot= 5.5515 SC_EPtot = 0.0000 - SC_BOND= 1.5982 SC_ANGLE= 3.0568 SC_DIHED = 4.3138 - SC_14NB= 0.4915 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 469000 TIME(PS) = 958.000 TEMP(K) = 297.64 PRESS = 0.0 - Etot = -15575.7909 EKtot = 3513.0352 EPtot = -19088.8261 - BOND = 24.8539 ANGLE = 27.3811 DIHED = 13.9072 - 1-4 NB = 15.1330 1-4 EEL = -636.6720 VDWAALS = 2784.7166 - EELEC = -21318.1458 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59829.8842 - Density = 0.9921 - DV/DL = -6.5948 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 469000 TIME(PS) = 958.000 TEMP(K) = 297.65 PRESS = 0.0 - Etot = -15569.4535 EKtot = 3519.3726 EPtot = -19088.8261 - BOND = 24.8539 ANGLE = 27.3811 DIHED = 13.9072 - 1-4 NB = 15.1330 1-4 EEL = -636.6720 VDWAALS = 2784.7166 - EELEC = -21318.1458 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59829.8842 - Density = 0.9934 - DV/DL = -6.5948 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 332.25 - SC_Etot= 6.9325 SC_EKtot= 6.9325 SC_EPtot = 0.0000 - SC_BOND= 1.6240 SC_ANGLE= 3.2841 SC_DIHED = 2.8630 - SC_14NB= 0.4760 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.15666 - -| TI region 1 - - - NSTEP = 470000 TIME(PS) = 960.000 TEMP(K) = 297.30 PRESS = 0.0 - Etot = -15519.1427 EKtot = 3509.0520 EPtot = -19028.1947 - BOND = 28.2520 ANGLE = 22.8951 DIHED = 13.2637 - 1-4 NB = 15.6571 1-4 EEL = -639.8598 VDWAALS = 2658.0631 - EELEC = -21126.4659 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60165.4831 - Density = 0.9866 - DV/DL = -8.3676 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 470000 TIME(PS) = 960.000 TEMP(K) = 297.04 PRESS = 0.0 - Etot = -15516.0748 EKtot = 3512.1199 EPtot = -19028.1947 - BOND = 28.2520 ANGLE = 22.8951 DIHED = 13.2637 - 1-4 NB = 15.6571 1-4 EEL = -639.8598 VDWAALS = 2658.0631 - EELEC = -21126.4659 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60165.4831 - Density = 0.9878 - DV/DL = -8.3676 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 172.35 - SC_Etot= 3.5962 SC_EKtot= 3.5962 SC_EPtot = 0.0000 - SC_BOND= 3.0545 SC_ANGLE= 5.7066 SC_DIHED = 3.5974 - SC_14NB= 0.9194 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 471000 TIME(PS) = 962.000 TEMP(K) = 298.43 PRESS = 0.0 - Etot = -15507.6292 EKtot = 3522.3647 EPtot = -19029.9940 - BOND = 36.5365 ANGLE = 21.7639 DIHED = 15.9581 - 1-4 NB = 15.8982 1-4 EEL = -646.4285 VDWAALS = 2781.0046 - EELEC = -21254.7268 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59887.7893 - Density = 0.9912 - DV/DL = -4.8576 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 471000 TIME(PS) = 962.000 TEMP(K) = 298.08 PRESS = 0.0 - Etot = -15505.5584 EKtot = 3524.4355 EPtot = -19029.9940 - BOND = 36.5365 ANGLE = 21.7639 DIHED = 15.9581 - 1-4 NB = 15.8982 1-4 EEL = -646.4285 VDWAALS = 2781.0046 - EELEC = -21254.7268 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59887.7893 - Density = 0.9924 - DV/DL = -4.8576 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 122.59 - SC_Etot= 2.5578 SC_EKtot= 2.5578 SC_EPtot = 0.0000 - SC_BOND= 1.2776 SC_ANGLE= 3.1307 SC_DIHED = 4.5338 - SC_14NB= 0.2004 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 472000 TIME(PS) = 964.000 TEMP(K) = 294.72 PRESS = 0.0 - Etot = -15480.7603 EKtot = 3478.5032 EPtot = -18959.2634 - BOND = 32.7116 ANGLE = 21.1727 DIHED = 17.3393 - 1-4 NB = 14.4070 1-4 EEL = -640.7107 VDWAALS = 2625.1143 - EELEC = -21029.2976 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60378.2456 - Density = 0.9831 - DV/DL = 7.2455 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 472000 TIME(PS) = 964.000 TEMP(K) = 294.61 PRESS = 0.0 - Etot = -15475.8794 EKtot = 3483.3840 EPtot = -18959.2634 - BOND = 32.7116 ANGLE = 21.1727 DIHED = 17.3393 - 1-4 NB = 14.4070 1-4 EEL = -640.7107 VDWAALS = 2625.1143 - EELEC = -21029.2976 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60378.2456 - Density = 0.9843 - DV/DL = 7.2455 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 266.28 - SC_Etot= 5.5560 SC_EKtot= 5.5560 SC_EPtot = 0.0000 - SC_BOND= 2.8699 SC_ANGLE= 3.9690 SC_DIHED = 5.3188 - SC_14NB= 0.5818 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 473000 TIME(PS) = 966.000 TEMP(K) = 299.66 PRESS = 0.0 - Etot = -15544.3943 EKtot = 3536.8657 EPtot = -19081.2600 - BOND = 28.0546 ANGLE = 13.9595 DIHED = 13.8585 - 1-4 NB = 14.9790 1-4 EEL = -637.4630 VDWAALS = 2770.2479 - EELEC = -21284.8966 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60776.2533 - Density = 0.9767 - DV/DL = -3.8333 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 473000 TIME(PS) = 966.000 TEMP(K) = 299.51 PRESS = 0.0 - Etot = -15539.9602 EKtot = 3541.2998 EPtot = -19081.2600 - BOND = 28.0546 ANGLE = 13.9595 DIHED = 13.8585 - 1-4 NB = 14.9790 1-4 EEL = -637.4630 VDWAALS = 2770.2479 - EELEC = -21284.8966 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60776.2533 - Density = 0.9779 - DV/DL = -3.8333 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 299.23 - SC_Etot= 6.2436 SC_EKtot= 6.2436 SC_EPtot = 0.0000 - SC_BOND= 3.8087 SC_ANGLE= 0.9531 SC_DIHED = 5.8186 - SC_14NB= 0.1743 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 474000 TIME(PS) = 968.000 TEMP(K) = 297.75 PRESS = 0.0 - Etot = -15595.6122 EKtot = 3514.3066 EPtot = -19109.9188 - BOND = 34.0583 ANGLE = 21.0970 DIHED = 11.8471 - 1-4 NB = 14.6558 1-4 EEL = -635.8325 VDWAALS = 2790.4459 - EELEC = -21346.1905 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59820.3240 - Density = 0.9923 - DV/DL = -9.2226 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 474000 TIME(PS) = 968.000 TEMP(K) = 297.74 PRESS = 0.0 - Etot = -15589.5377 EKtot = 3520.3811 EPtot = -19109.9188 - BOND = 34.0583 ANGLE = 21.0970 DIHED = 11.8471 - 1-4 NB = 14.6558 1-4 EEL = -635.8325 VDWAALS = 2790.4459 - EELEC = -21346.1905 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59820.3240 - Density = 0.9935 - DV/DL = -9.2226 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 299.52 - SC_Etot= 6.2496 SC_EKtot= 6.2496 SC_EPtot = 0.0000 - SC_BOND= 1.6385 SC_ANGLE= 2.0496 SC_DIHED = 5.3886 - SC_14NB= 0.3473 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 475000 TIME(PS) = 970.000 TEMP(K) = 295.97 PRESS = 0.0 - Etot = -15573.2534 EKtot = 3493.3066 EPtot = -19066.5601 - BOND = 31.4546 ANGLE = 28.2554 DIHED = 21.6394 - 1-4 NB = 16.9528 1-4 EEL = -645.6470 VDWAALS = 2802.9940 - EELEC = -21322.2093 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60098.3673 - Density = 0.9877 - DV/DL = -2.9727 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 475000 TIME(PS) = 970.000 TEMP(K) = 296.14 PRESS = 0.0 - Etot = -15565.0142 EKtot = 3501.5459 EPtot = -19066.5601 - BOND = 31.4546 ANGLE = 28.2554 DIHED = 21.6394 - 1-4 NB = 16.9528 1-4 EEL = -645.6470 VDWAALS = 2802.9940 - EELEC = -21322.2093 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60098.3673 - Density = 0.9889 - DV/DL = -2.9727 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 446.55 - SC_Etot= 9.3174 SC_EKtot= 9.3174 SC_EPtot = 0.0000 - SC_BOND= 2.5942 SC_ANGLE= 2.0248 SC_DIHED = 3.0169 - SC_14NB= 0.3315 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 476000 TIME(PS) = 972.000 TEMP(K) = 296.70 PRESS = 0.0 - Etot = -15470.3476 EKtot = 3501.9653 EPtot = -18972.3129 - BOND = 31.6189 ANGLE = 14.7071 DIHED = 17.6842 - 1-4 NB = 15.0425 1-4 EEL = -636.9887 VDWAALS = 2688.4919 - EELEC = -21102.8688 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59545.3850 - Density = 0.9969 - DV/DL = -7.8701 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 476000 TIME(PS) = 972.000 TEMP(K) = 296.74 PRESS = 0.0 - Etot = -15463.7519 EKtot = 3508.5610 EPtot = -18972.3129 - BOND = 31.6189 ANGLE = 14.7071 DIHED = 17.6842 - 1-4 NB = 15.0425 1-4 EEL = -636.9887 VDWAALS = 2688.4919 - EELEC = -21102.8688 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59545.3850 - Density = 0.9981 - DV/DL = -7.8701 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 338.18 - SC_Etot= 7.0562 SC_EKtot= 7.0562 SC_EPtot = 0.0000 - SC_BOND= 6.3432 SC_ANGLE= 5.3050 SC_DIHED = 4.1909 - SC_14NB= 0.4449 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 477000 TIME(PS) = 974.000 TEMP(K) = 294.86 PRESS = 0.0 - Etot = -15617.6922 EKtot = 3480.1785 EPtot = -19097.8706 - BOND = 32.0256 ANGLE = 17.5534 DIHED = 20.9272 - 1-4 NB = 14.9340 1-4 EEL = -645.9680 VDWAALS = 2830.5706 - EELEC = -21367.9135 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59672.0589 - Density = 0.9948 - DV/DL = 2.3299 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 477000 TIME(PS) = 974.000 TEMP(K) = 294.55 PRESS = 0.0 - Etot = -15615.1375 EKtot = 3482.7332 EPtot = -19097.8706 - BOND = 32.0256 ANGLE = 17.5534 DIHED = 20.9272 - 1-4 NB = 14.9340 1-4 EEL = -645.9680 VDWAALS = 2830.5706 - EELEC = -21367.9135 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59672.0589 - Density = 0.9960 - DV/DL = 2.3299 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 197.31 - SC_Etot= 4.1170 SC_EKtot= 4.1170 SC_EPtot = 0.0000 - SC_BOND= 1.0046 SC_ANGLE= 1.8508 SC_DIHED = 3.5100 - SC_14NB= 0.6735 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 478000 TIME(PS) = 976.000 TEMP(K) = 302.54 PRESS = 0.0 - Etot = -15484.6110 EKtot = 3570.9065 EPtot = -19055.5175 - BOND = 27.3499 ANGLE = 23.1331 DIHED = 20.0856 - 1-4 NB = 16.5566 1-4 EEL = -641.0429 VDWAALS = 2811.7244 - EELEC = -21313.3242 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59863.3535 - Density = 0.9916 - DV/DL = 8.8139 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 478000 TIME(PS) = 976.000 TEMP(K) = 302.26 PRESS = 0.0 - Etot = -15481.7101 EKtot = 3573.8074 EPtot = -19055.5175 - BOND = 27.3499 ANGLE = 23.1331 DIHED = 20.0856 - 1-4 NB = 16.5566 1-4 EEL = -641.0429 VDWAALS = 2811.7244 - EELEC = -21313.3242 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59863.3535 - Density = 0.9928 - DV/DL = 8.8139 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 198.83 - SC_Etot= 4.1488 SC_EKtot= 4.1488 SC_EPtot = 0.0000 - SC_BOND= 1.1867 SC_ANGLE= 3.9117 SC_DIHED = 3.9605 - SC_14NB= 0.4145 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 479000 TIME(PS) = 978.000 TEMP(K) = 301.71 PRESS = 0.0 - Etot = -15397.7472 EKtot = 3561.0908 EPtot = -18958.8380 - BOND = 27.6678 ANGLE = 24.6029 DIHED = 22.9114 - 1-4 NB = 14.7992 1-4 EEL = -637.9982 VDWAALS = 2648.6160 - EELEC = -21059.4371 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59628.9657 - Density = 0.9955 - DV/DL = -4.6590 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 479000 TIME(PS) = 978.000 TEMP(K) = 301.58 PRESS = 0.0 - Etot = -15393.0128 EKtot = 3565.8252 EPtot = -18958.8380 - BOND = 27.6678 ANGLE = 24.6029 DIHED = 22.9114 - 1-4 NB = 14.7992 1-4 EEL = -637.9982 VDWAALS = 2648.6160 - EELEC = -21059.4371 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59628.9657 - Density = 0.9967 - DV/DL = -4.6590 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 240.94 - SC_Etot= 5.0274 SC_EKtot= 5.0274 SC_EPtot = 0.0000 - SC_BOND= 3.6639 SC_ANGLE= 2.2540 SC_DIHED = 3.8137 - SC_14NB= 0.5334 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.19898 - -| TI region 1 - - - NSTEP = 480000 TIME(PS) = 980.000 TEMP(K) = 304.48 PRESS = 0.0 - Etot = -15438.6226 EKtot = 3593.7617 EPtot = -19032.3843 - BOND = 39.7074 ANGLE = 26.3316 DIHED = 15.9460 - 1-4 NB = 13.0280 1-4 EEL = -630.1735 VDWAALS = 2753.8734 - EELEC = -21251.0972 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60389.4339 - Density = 0.9829 - DV/DL = 9.4293 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 480000 TIME(PS) = 980.000 TEMP(K) = 304.55 PRESS = 0.0 - Etot = -15431.4458 EKtot = 3600.9385 EPtot = -19032.3843 - BOND = 39.7074 ANGLE = 26.3316 DIHED = 15.9460 - 1-4 NB = 13.0280 1-4 EEL = -630.1735 VDWAALS = 2753.8734 - EELEC = -21251.0972 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60389.4339 - Density = 0.9842 - DV/DL = 9.4293 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 355.57 - SC_Etot= 7.4191 SC_EKtot= 7.4191 SC_EPtot = 0.0000 - SC_BOND= 0.7225 SC_ANGLE= 6.4202 SC_DIHED = 4.6373 - SC_14NB= 0.4029 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 481000 TIME(PS) = 982.000 TEMP(K) = 293.03 PRESS = 0.0 - Etot = -15643.9063 EKtot = 3458.5669 EPtot = -19102.4732 - BOND = 29.8320 ANGLE = 23.1009 DIHED = 12.0269 - 1-4 NB = 15.7627 1-4 EEL = -640.7787 VDWAALS = 2731.4320 - EELEC = -21273.8491 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59930.9891 - Density = 0.9905 - DV/DL = -11.9001 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 481000 TIME(PS) = 982.000 TEMP(K) = 292.91 PRESS = 0.0 - Etot = -15639.1724 EKtot = 3463.3008 EPtot = -19102.4732 - BOND = 29.8320 ANGLE = 23.1009 DIHED = 12.0269 - 1-4 NB = 15.7627 1-4 EEL = -640.7787 VDWAALS = 2731.4320 - EELEC = -21273.8491 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59930.9891 - Density = 0.9917 - DV/DL = -11.9001 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 229.87 - SC_Etot= 4.7963 SC_EKtot= 4.7963 SC_EPtot = 0.0000 - SC_BOND= 1.8602 SC_ANGLE= 2.1174 SC_DIHED = 2.8982 - SC_14NB= 0.2489 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 482000 TIME(PS) = 984.000 TEMP(K) = 299.57 PRESS = 0.0 - Etot = -15480.6786 EKtot = 3535.7747 EPtot = -19016.4533 - BOND = 33.3516 ANGLE = 18.2474 DIHED = 21.4310 - 1-4 NB = 15.4101 1-4 EEL = -636.8536 VDWAALS = 2873.6376 - EELEC = -21341.6774 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59865.8495 - Density = 0.9915 - DV/DL = -14.2093 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 482000 TIME(PS) = 984.000 TEMP(K) = 299.41 PRESS = 0.0 - Etot = -15476.2411 EKtot = 3540.2122 EPtot = -19016.4533 - BOND = 33.3516 ANGLE = 18.2474 DIHED = 21.4310 - 1-4 NB = 15.4101 1-4 EEL = -636.8536 VDWAALS = 2873.6376 - EELEC = -21341.6774 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59865.8495 - Density = 0.9928 - DV/DL = -14.2093 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 252.88 - SC_Etot= 5.2765 SC_EKtot= 5.2765 SC_EPtot = 0.0000 - SC_BOND= 1.4749 SC_ANGLE= 2.5409 SC_DIHED = 4.9124 - SC_14NB= 0.2606 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 483000 TIME(PS) = 986.000 TEMP(K) = 301.74 PRESS = 0.0 - Etot = -15579.5074 EKtot = 3561.4197 EPtot = -19140.9270 - BOND = 33.5860 ANGLE = 18.8633 DIHED = 16.8020 - 1-4 NB = 15.8228 1-4 EEL = -643.9269 VDWAALS = 2861.7749 - EELEC = -21443.8492 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59722.7705 - Density = 0.9939 - DV/DL = 1.8856 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 483000 TIME(PS) = 986.000 TEMP(K) = 301.78 PRESS = 0.0 - Etot = -15572.6870 EKtot = 3568.2400 EPtot = -19140.9270 - BOND = 33.5860 ANGLE = 18.8633 DIHED = 16.8020 - 1-4 NB = 15.8228 1-4 EEL = -643.9269 VDWAALS = 2861.7749 - EELEC = -21443.8492 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59722.7705 - Density = 0.9951 - DV/DL = 1.8856 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 352.97 - SC_Etot= 7.3650 SC_EKtot= 7.3650 SC_EPtot = 0.0000 - SC_BOND= 1.4034 SC_ANGLE= 2.9940 SC_DIHED = 4.5378 - SC_14NB= 0.4210 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 484000 TIME(PS) = 988.000 TEMP(K) = 297.34 PRESS = 0.0 - Etot = -15558.5259 EKtot = 3509.5254 EPtot = -19068.0513 - BOND = 29.7631 ANGLE = 23.4330 DIHED = 16.3595 - 1-4 NB = 15.5565 1-4 EEL = -643.6464 VDWAALS = 2864.9145 - EELEC = -21374.4316 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60110.7887 - Density = 0.9875 - DV/DL = 4.4905 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 484000 TIME(PS) = 988.000 TEMP(K) = 297.31 PRESS = 0.0 - Etot = -15552.6714 EKtot = 3515.3799 EPtot = -19068.0513 - BOND = 29.7631 ANGLE = 23.4330 DIHED = 16.3595 - 1-4 NB = 15.5565 1-4 EEL = -643.6464 VDWAALS = 2864.9145 - EELEC = -21374.4316 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60110.7887 - Density = 0.9887 - DV/DL = 4.4905 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 292.26 - SC_Etot= 6.0981 SC_EKtot= 6.0981 SC_EPtot = 0.0000 - SC_BOND= 3.5876 SC_ANGLE= 2.9097 SC_DIHED = 3.9136 - SC_14NB= 0.3247 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 485000 TIME(PS) = 990.000 TEMP(K) = 294.29 PRESS = 0.0 - Etot = -15489.0891 EKtot = 3473.4482 EPtot = -18962.5373 - BOND = 30.6952 ANGLE = 17.1940 DIHED = 17.2047 - 1-4 NB = 15.4966 1-4 EEL = -641.2775 VDWAALS = 2755.7464 - EELEC = -21157.5968 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60161.6576 - Density = 0.9867 - DV/DL = 13.9074 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 485000 TIME(PS) = 990.000 TEMP(K) = 294.28 PRESS = 0.0 - Etot = -15483.0085 EKtot = 3479.5288 EPtot = -18962.5373 - BOND = 30.6952 ANGLE = 17.1940 DIHED = 17.2047 - 1-4 NB = 15.4966 1-4 EEL = -641.2775 VDWAALS = 2755.7464 - EELEC = -21157.5968 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60161.6576 - Density = 0.9879 - DV/DL = 13.9074 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 315.25 - SC_Etot= 6.5778 SC_EKtot= 6.5778 SC_EPtot = 0.0000 - SC_BOND= 2.8008 SC_ANGLE= 3.5001 SC_DIHED = 5.3444 - SC_14NB= 0.5912 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 486000 TIME(PS) = 992.000 TEMP(K) = 295.91 PRESS = 0.0 - Etot = -15534.3630 EKtot = 3492.5742 EPtot = -19026.9372 - BOND = 37.0791 ANGLE = 18.2311 DIHED = 17.5247 - 1-4 NB = 18.8732 1-4 EEL = -643.5612 VDWAALS = 2914.6044 - EELEC = -21389.6884 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60233.0260 - Density = 0.9855 - DV/DL = 8.2274 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 486000 TIME(PS) = 992.000 TEMP(K) = 295.75 PRESS = 0.0 - Etot = -15530.0388 EKtot = 3496.8984 EPtot = -19026.9372 - BOND = 37.0791 ANGLE = 18.2311 DIHED = 17.5247 - 1-4 NB = 18.8732 1-4 EEL = -643.5612 VDWAALS = 2914.6044 - EELEC = -21389.6884 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60233.0260 - Density = 0.9867 - DV/DL = 8.2274 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 245.38 - SC_Etot= 5.1199 SC_EKtot= 5.1199 SC_EPtot = 0.0000 - SC_BOND= 1.8778 SC_ANGLE= 3.0896 SC_DIHED = 2.6797 - SC_14NB= 0.6079 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 487000 TIME(PS) = 994.000 TEMP(K) = 301.84 PRESS = 0.0 - Etot = -15385.6885 EKtot = 3562.5850 EPtot = -18948.2735 - BOND = 33.2137 ANGLE = 22.2361 DIHED = 15.3573 - 1-4 NB = 17.0330 1-4 EEL = -649.8197 VDWAALS = 2700.1002 - EELEC = -21086.3941 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60117.1911 - Density = 0.9874 - DV/DL = -4.1082 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 487000 TIME(PS) = 994.000 TEMP(K) = 301.67 PRESS = 0.0 - Etot = -15381.3374 EKtot = 3566.9360 EPtot = -18948.2735 - BOND = 33.2137 ANGLE = 22.2361 DIHED = 15.3573 - 1-4 NB = 17.0330 1-4 EEL = -649.8197 VDWAALS = 2700.1002 - EELEC = -21086.3941 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60117.1911 - Density = 0.9886 - DV/DL = -4.1082 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 282.55 - SC_Etot= 5.8956 SC_EKtot= 5.8956 SC_EPtot = 0.0000 - SC_BOND= 1.5249 SC_ANGLE= 3.5554 SC_DIHED = 2.9515 - SC_14NB= 0.8798 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 488000 TIME(PS) = 996.000 TEMP(K) = 300.63 PRESS = 0.0 - Etot = -15547.2904 EKtot = 3548.3047 EPtot = -19095.5951 - BOND = 31.3530 ANGLE = 19.2118 DIHED = 19.5473 - 1-4 NB = 16.6968 1-4 EEL = -640.8569 VDWAALS = 2777.6064 - EELEC = -21319.1534 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60296.7755 - Density = 0.9845 - DV/DL = -6.1540 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 488000 TIME(PS) = 996.000 TEMP(K) = 300.55 PRESS = 0.0 - Etot = -15541.9378 EKtot = 3553.6572 EPtot = -19095.5951 - BOND = 31.3530 ANGLE = 19.2118 DIHED = 19.5473 - 1-4 NB = 16.6968 1-4 EEL = -640.8569 VDWAALS = 2777.6064 - EELEC = -21319.1534 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60296.7755 - Density = 0.9857 - DV/DL = -6.1540 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 276.89 - SC_Etot= 5.7775 SC_EKtot= 5.7775 SC_EPtot = 0.0000 - SC_BOND= 2.2033 SC_ANGLE= 4.3486 SC_DIHED = 4.2539 - SC_14NB= 0.7590 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 489000 TIME(PS) = 998.000 TEMP(K) = 299.26 PRESS = 0.0 - Etot = -15419.6832 EKtot = 3532.1875 EPtot = -18951.8707 - BOND = 34.7673 ANGLE = 22.2248 DIHED = 18.7889 - 1-4 NB = 14.2417 1-4 EEL = -634.3628 VDWAALS = 2829.1711 - EELEC = -21236.7016 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60167.7885 - Density = 0.9866 - DV/DL = 3.6116 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 489000 TIME(PS) = 998.000 TEMP(K) = 299.18 PRESS = 0.0 - Etot = -15414.4002 EKtot = 3537.4705 EPtot = -18951.8707 - BOND = 34.7673 ANGLE = 22.2248 DIHED = 18.7889 - 1-4 NB = 14.2417 1-4 EEL = -634.3628 VDWAALS = 2829.1711 - EELEC = -21236.7016 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60167.7885 - Density = 0.9878 - DV/DL = 3.6116 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 284.40 - SC_Etot= 5.9342 SC_EKtot= 5.9342 SC_EPtot = 0.0000 - SC_BOND= 1.7296 SC_ANGLE= 1.6835 SC_DIHED = 3.7074 - SC_14NB= 0.3954 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.17946 - -| TI region 1 - - - NSTEP = 490000 TIME(PS) = 1000.000 TEMP(K) = 302.98 PRESS = 0.0 - Etot = -15440.6292 EKtot = 3576.0596 EPtot = -19016.6888 - BOND = 33.5445 ANGLE = 20.9527 DIHED = 11.9822 - 1-4 NB = 16.8251 1-4 EEL = -640.9876 VDWAALS = 2786.7639 - EELEC = -21245.7696 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60286.0680 - Density = 0.9846 - DV/DL = -7.2374 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 490000 TIME(PS) = 1000.000 TEMP(K) = 302.76 PRESS = 0.0 - Etot = -15436.8699 EKtot = 3579.8188 EPtot = -19016.6888 - BOND = 33.5445 ANGLE = 20.9527 DIHED = 11.9822 - 1-4 NB = 16.8251 1-4 EEL = -640.9876 VDWAALS = 2786.7639 - EELEC = -21245.7696 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60286.0680 - Density = 0.9858 - DV/DL = -7.2374 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 260.46 - SC_Etot= 5.4347 SC_EKtot= 5.4347 SC_EPtot = 0.0000 - SC_BOND= 1.2593 SC_ANGLE= 2.7474 SC_DIHED = 3.0193 - SC_14NB= 0.1372 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 491000 TIME(PS) = 1002.000 TEMP(K) = 300.73 PRESS = 0.0 - Etot = -15437.8072 EKtot = 3549.5432 EPtot = -18987.3504 - BOND = 30.7059 ANGLE = 14.7679 DIHED = 14.5283 - 1-4 NB = 13.9009 1-4 EEL = -635.9541 VDWAALS = 2699.4890 - EELEC = -21124.7884 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60289.1710 - Density = 0.9846 - DV/DL = -14.4776 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 491000 TIME(PS) = 1002.000 TEMP(K) = 300.46 PRESS = 0.0 - Etot = -15434.7696 EKtot = 3552.5808 EPtot = -18987.3504 - BOND = 30.7059 ANGLE = 14.7679 DIHED = 14.5283 - 1-4 NB = 13.9009 1-4 EEL = -635.9541 VDWAALS = 2699.4890 - EELEC = -21124.7884 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60289.1710 - Density = 0.9858 - DV/DL = -14.4776 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 212.18 - SC_Etot= 4.4272 SC_EKtot= 4.4272 SC_EPtot = 0.0000 - SC_BOND= 3.5986 SC_ANGLE= 3.0820 SC_DIHED = 3.0940 - SC_14NB= 0.0200 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 492000 TIME(PS) = 1004.000 TEMP(K) = 305.12 PRESS = 0.0 - Etot = -15462.5147 EKtot = 3601.3022 EPtot = -19063.8169 - BOND = 29.9504 ANGLE = 23.5501 DIHED = 18.9219 - 1-4 NB = 19.8641 1-4 EEL = -644.6112 VDWAALS = 2831.8546 - EELEC = -21343.3469 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60285.2215 - Density = 0.9846 - DV/DL = -9.1784 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 492000 TIME(PS) = 1004.000 TEMP(K) = 304.96 PRESS = 0.0 - Etot = -15457.9937 EKtot = 3605.8232 EPtot = -19063.8169 - BOND = 29.9504 ANGLE = 23.5501 DIHED = 18.9219 - 1-4 NB = 19.8641 1-4 EEL = -644.6112 VDWAALS = 2831.8546 - EELEC = -21343.3469 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60285.2215 - Density = 0.9859 - DV/DL = -9.1784 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 248.60 - SC_Etot= 5.1871 SC_EKtot= 5.1871 SC_EPtot = 0.0000 - SC_BOND= 3.0385 SC_ANGLE= 1.7813 SC_DIHED = 2.6730 - SC_14NB= 0.4754 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 493000 TIME(PS) = 1006.000 TEMP(K) = 300.40 PRESS = 0.0 - Etot = -15452.2890 EKtot = 3545.6458 EPtot = -18997.9347 - BOND = 29.6567 ANGLE = 16.1452 DIHED = 18.9273 - 1-4 NB = 17.0484 1-4 EEL = -643.4320 VDWAALS = 2830.2487 - EELEC = -21266.5291 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60210.9410 - Density = 0.9859 - DV/DL = -1.7652 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 493000 TIME(PS) = 1006.000 TEMP(K) = 300.44 PRESS = 0.0 - Etot = -15445.6352 EKtot = 3552.2996 EPtot = -18997.9347 - BOND = 29.6567 ANGLE = 16.1452 DIHED = 18.9273 - 1-4 NB = 17.0484 1-4 EEL = -643.4320 VDWAALS = 2830.2487 - EELEC = -21266.5291 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60210.9410 - Density = 0.9871 - DV/DL = -1.7652 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 354.25 - SC_Etot= 7.3917 SC_EKtot= 7.3917 SC_EPtot = 0.0000 - SC_BOND= 3.2917 SC_ANGLE= 1.3065 SC_DIHED = 4.5905 - SC_14NB= 0.1974 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 494000 TIME(PS) = 1008.000 TEMP(K) = 293.91 PRESS = 0.0 - Etot = -15539.7958 EKtot = 3469.0410 EPtot = -19008.8368 - BOND = 30.9115 ANGLE = 15.4605 DIHED = 21.2519 - 1-4 NB = 15.2967 1-4 EEL = -643.8171 VDWAALS = 2819.4989 - EELEC = -21267.4391 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60433.1988 - Density = 0.9822 - DV/DL = 15.3067 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 494000 TIME(PS) = 1008.000 TEMP(K) = 294.06 PRESS = 0.0 - Etot = -15531.9616 EKtot = 3476.8752 EPtot = -19008.8368 - BOND = 30.9115 ANGLE = 15.4605 DIHED = 21.2519 - 1-4 NB = 15.2967 1-4 EEL = -643.8171 VDWAALS = 2819.4989 - EELEC = -21267.4391 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60433.1988 - Density = 0.9834 - DV/DL = 15.3067 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 389.79 - SC_Etot= 8.1332 SC_EKtot= 8.1332 SC_EPtot = 0.0000 - SC_BOND= 4.1646 SC_ANGLE= 2.5562 SC_DIHED = 4.7203 - SC_14NB= 0.1358 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 495000 TIME(PS) = 1010.000 TEMP(K) = 296.65 PRESS = 0.0 - Etot = -15444.8443 EKtot = 3501.3652 EPtot = -18946.2096 - BOND = 33.8199 ANGLE = 25.4386 DIHED = 17.3620 - 1-4 NB = 19.0104 1-4 EEL = -642.9025 VDWAALS = 2784.1123 - EELEC = -21183.0503 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60112.8450 - Density = 0.9875 - DV/DL = 16.4543 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 495000 TIME(PS) = 1010.000 TEMP(K) = 296.40 PRESS = 0.0 - Etot = -15441.6319 EKtot = 3504.5776 EPtot = -18946.2096 - BOND = 33.8199 ANGLE = 25.4386 DIHED = 17.3620 - 1-4 NB = 19.0104 1-4 EEL = -642.9025 VDWAALS = 2784.1123 - EELEC = -21183.0503 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60112.8450 - Density = 0.9887 - DV/DL = 16.4543 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 193.41 - SC_Etot= 4.0355 SC_EKtot= 4.0355 SC_EPtot = 0.0000 - SC_BOND= 0.7878 SC_ANGLE= 4.1062 SC_DIHED = 6.8490 - SC_14NB= 0.5050 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 496000 TIME(PS) = 1012.000 TEMP(K) = 303.82 PRESS = 0.0 - Etot = -15396.0583 EKtot = 3585.9419 EPtot = -18982.0002 - BOND = 33.2274 ANGLE = 24.0468 DIHED = 17.5605 - 1-4 NB = 12.6577 1-4 EEL = -643.3968 VDWAALS = 2854.2918 - EELEC = -21280.3876 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59850.4207 - Density = 0.9918 - DV/DL = -0.1097 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 496000 TIME(PS) = 1012.000 TEMP(K) = 303.64 PRESS = 0.0 - Etot = -15391.7947 EKtot = 3590.2056 EPtot = -18982.0002 - BOND = 33.2274 ANGLE = 24.0468 DIHED = 17.5605 - 1-4 NB = 12.6577 1-4 EEL = -643.3968 VDWAALS = 2854.2918 - EELEC = -21280.3876 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59850.4207 - Density = 0.9930 - DV/DL = -0.1097 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 208.36 - SC_Etot= 4.3476 SC_EKtot= 4.3476 SC_EPtot = 0.0000 - SC_BOND= 0.9999 SC_ANGLE= 2.1345 SC_DIHED = 3.0262 - SC_14NB= 0.7215 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 497000 TIME(PS) = 1014.000 TEMP(K) = 291.80 PRESS = 0.0 - Etot = -15435.2197 EKtot = 3444.0681 EPtot = -18879.2878 - BOND = 31.2808 ANGLE = 18.2185 DIHED = 19.4520 - 1-4 NB = 16.9373 1-4 EEL = -639.6994 VDWAALS = 2777.7253 - EELEC = -21103.2023 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59724.0423 - Density = 0.9939 - DV/DL = -2.8430 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 497000 TIME(PS) = 1014.000 TEMP(K) = 291.88 PRESS = 0.0 - Etot = -15428.1857 EKtot = 3451.1021 EPtot = -18879.2878 - BOND = 31.2808 ANGLE = 18.2185 DIHED = 19.4520 - 1-4 NB = 16.9373 1-4 EEL = -639.6994 VDWAALS = 2777.7253 - EELEC = -21103.2023 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59724.0423 - Density = 0.9951 - DV/DL = -2.8430 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 378.61 - SC_Etot= 7.8999 SC_EKtot= 7.8999 SC_EPtot = 0.0000 - SC_BOND= 0.6317 SC_ANGLE= 2.9391 SC_DIHED = 5.2708 - SC_14NB= 0.6821 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 498000 TIME(PS) = 1016.000 TEMP(K) = 301.10 PRESS = 0.0 - Etot = -15410.9175 EKtot = 3553.8342 EPtot = -18964.7517 - BOND = 39.9542 ANGLE = 18.2245 DIHED = 15.3759 - 1-4 NB = 15.1851 1-4 EEL = -641.7509 VDWAALS = 2779.6830 - EELEC = -21191.4236 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59876.7522 - Density = 0.9914 - DV/DL = -1.5919 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 498000 TIME(PS) = 1016.000 TEMP(K) = 301.03 PRESS = 0.0 - Etot = -15405.4551 EKtot = 3559.2966 EPtot = -18964.7517 - BOND = 39.9542 ANGLE = 18.2245 DIHED = 15.3759 - 1-4 NB = 15.1851 1-4 EEL = -641.7509 VDWAALS = 2779.6830 - EELEC = -21191.4236 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59876.7522 - Density = 0.9926 - DV/DL = -1.5919 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 284.94 - SC_Etot= 5.9455 SC_EKtot= 5.9455 SC_EPtot = 0.0000 - SC_BOND= 4.6389 SC_ANGLE= 3.5534 SC_DIHED = 3.7116 - SC_14NB= 0.2493 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 499000 TIME(PS) = 1018.000 TEMP(K) = 304.18 PRESS = 0.0 - Etot = -15199.6113 EKtot = 3590.1885 EPtot = -18789.7998 - BOND = 30.6796 ANGLE = 28.8218 DIHED = 18.7451 - 1-4 NB = 15.3310 1-4 EEL = -643.0986 VDWAALS = 2785.7011 - EELEC = -21025.9799 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60437.5561 - Density = 0.9822 - DV/DL = -9.5706 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 499000 TIME(PS) = 1018.000 TEMP(K) = 304.17 PRESS = 0.0 - Etot = -15193.4053 EKtot = 3596.3945 EPtot = -18789.7998 - BOND = 30.6796 ANGLE = 28.8218 DIHED = 18.7451 - 1-4 NB = 15.3310 1-4 EEL = -643.0986 VDWAALS = 2785.7011 - EELEC = -21025.9799 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60437.5561 - Density = 0.9834 - DV/DL = -9.5706 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 428.10 - SC_Etot= 8.9325 SC_EKtot= 8.9325 SC_EPtot = 0.0000 - SC_BOND= 0.6512 SC_ANGLE= 2.2486 SC_DIHED = 3.1331 - SC_14NB= 0.6489 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.22689 -wrapping first mol.: 0.00000 0.00000 34.22689 - -| TI region 1 - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 295.47 PRESS = 0.0 - Etot = -15507.3194 EKtot = 3487.4304 EPtot = -18994.7499 - BOND = 27.8341 ANGLE = 18.3707 DIHED = 22.8061 - 1-4 NB = 13.8593 1-4 EEL = -635.9450 VDWAALS = 2814.5399 - EELEC = -21256.2150 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60537.3858 - Density = 0.9805 - DV/DL = -9.4337 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 295.36 PRESS = 0.0 - Etot = -15502.4286 EKtot = 3492.3213 EPtot = -18994.7499 - BOND = 27.8341 ANGLE = 18.3707 DIHED = 22.8061 - 1-4 NB = 13.8593 1-4 EEL = -635.9450 VDWAALS = 2814.5399 - EELEC = -21256.2150 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60537.3858 - Density = 0.9818 - DV/DL = -9.4337 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 235.47 - SC_Etot= 4.9132 SC_EKtot= 4.9132 SC_EPtot = 0.0000 - SC_BOND= 0.6088 SC_ANGLE= 3.2799 SC_DIHED = 3.1528 - SC_14NB= 0.3017 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.43 PRESS = 0.0 - Etot = -15485.0696 EKtot = 3522.3225 EPtot = -19007.3921 - BOND = 32.4530 ANGLE = 20.2731 DIHED = 17.5090 - 1-4 NB = 15.1845 1-4 EEL = -640.1682 VDWAALS = 2777.2984 - EELEC = -21229.9420 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60066.7547 - Density = 0.9883 - DV/DL = 2.4694 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.96 PRESS = 0.0 - Etot = 89.1737 EKtot = 46.6944 EPtot = 72.6548 - BOND = 3.9141 ANGLE = 3.6467 DIHED = 3.5435 - 1-4 NB = 1.4932 1-4 EEL = 4.2948 VDWAALS = 68.0383 - EELEC = 113.3406 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 361.5142 - Density = 0.0059 - DV/DL = 9.8459 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.37 PRESS = 0.0 - Etot = -15479.5494 EKtot = 3527.8427 EPtot = -19007.3921 - BOND = 32.4530 ANGLE = 20.2731 DIHED = 17.5090 - 1-4 NB = 15.1845 1-4 EEL = -640.1682 VDWAALS = 2777.2984 - EELEC = -21229.9420 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60066.7547 - Density = 0.9895 - DV/DL = 2.4694 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 300.52 - SC_Etot= 16.3175 SC_EKtot= 6.2705 SC_EPtot = 10.0469 - SC_BOND= 2.6272 SC_ANGLE= 2.9924 SC_DIHED = 3.9979 - SC_14NB= 0.5300 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.95 PRESS = 0.0 - Etot = 89.1665 EKtot = 46.7251 EPtot = 72.6548 - BOND = 3.9141 ANGLE = 3.6467 DIHED = 3.5435 - 1-4 NB = 1.4932 1-4 EEL = 4.2948 VDWAALS = 68.0383 - EELEC = 113.3406 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 361.5142 - Density = 0.0059 - DV/DL = 9.8459 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 89.55 - SC_Etot= 2.9325 SC_EKtot= 1.8686 SC_EPtot = 2.3745 - SC_BOND= 1.3808 SC_ANGLE= 1.3000 SC_DIHED = 0.9907 - SC_14NB= 0.2906 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.95 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 2.4458 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3358 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 2.4458 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 500000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.31 PRESS = 0.0 - Etot = -15493.1174 EKtot = 3520.9163 EPtot = -19014.0337 - BOND = 31.9886 ANGLE = 20.2815 DIHED = 17.0632 - 1-4 NB = 15.1744 1-4 EEL = -640.0478 VDWAALS = 2783.7171 - EELEC = -21242.2106 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60098.9496 - Density = 0.9877 - DV/DL = 2.3838 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.88 PRESS = 0.0 - Etot = 148.0723 EKtot = 57.5951 EPtot = 111.7540 - BOND = 3.8356 ANGLE = 3.5910 DIHED = 3.3714 - 1-4 NB = 1.4502 1-4 EEL = 4.2968 VDWAALS = 79.2503 - EELEC = 168.3117 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 366.1629 - Density = 0.0060 - DV/DL = 9.8448 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 500000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.24 PRESS = 0.0 - Etot = -15487.6667 EKtot = 3526.3670 EPtot = -19014.0337 - BOND = 31.9886 ANGLE = 20.2815 DIHED = 17.0632 - 1-4 NB = 15.1744 1-4 EEL = -640.0478 VDWAALS = 2783.7171 - EELEC = -21242.2106 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60098.9496 - Density = 0.9890 - DV/DL = 2.3838 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 296.90 - SC_Etot= 16.2312 SC_EKtot= 6.1949 SC_EPtot = 10.0363 - SC_BOND= 2.7592 SC_ANGLE= 2.9096 SC_DIHED = 3.9438 - SC_14NB= 0.5251 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.88 PRESS = 0.0 - Etot = 148.1219 EKtot = 57.6554 EPtot = 111.7540 - BOND = 3.8356 ANGLE = 3.5910 DIHED = 3.3714 - 1-4 NB = 1.4502 1-4 EEL = 4.2968 VDWAALS = 79.2503 - EELEC = 168.3117 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 366.1629 - Density = 0.0060 - DV/DL = 9.8448 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 91.99 - SC_Etot= 3.1041 SC_EKtot= 1.9194 SC_EPtot = 2.4320 - SC_BOND= 1.5168 SC_ANGLE= 1.2828 SC_DIHED = 0.9524 - SC_14NB= 0.2847 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 500000 STEPS - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.88 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 2.3601 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3356 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 2.3601 - ------------------------------------------------------------------------------ - -| MC Barostat: 5000 volume changes attempted. -| MC Barostat: 1896 changes successful ( 37.92%) - ------------------------------------------------------------------------------ - --------------------------------------------------------------------------------- - 5. TIMINGS --------------------------------------------------------------------------------- - -| NonSetup CPU Time in Major Routines: -| -| Routine Sec % -| ------------------------------ -| Nonbond 223.31 81.52 -| Bond 0.00 0.00 -| Angle 0.00 0.00 -| Dihedral 0.00 0.00 -| Shake 4.84 1.77 -| RunMD 44.08 16.09 -| Other 1.72 0.63 -| ------------------------------ -| Total 273.94 - -| PME Nonbond Pairlist CPU Time: -| -| Routine Sec % -| --------------------------------- -| Set Up Cit 0.00 0.00 -| Build List 0.00 0.00 -| --------------------------------- -| Total 0.00 0.00 - -| PME Direct Force CPU Time: -| -| Routine Sec % -| --------------------------------- -| NonBonded Calc 0.00 0.00 -| Exclude Masked 0.00 0.00 -| Other 0.37 0.14 -| --------------------------------- -| Total 0.37 0.14 - -| PME Reciprocal Force CPU Time: -| -| Routine Sec % -| --------------------------------- -| 1D bspline 0.00 0.00 -| Grid Charges 0.00 0.00 -| Scalar Sum 0.00 0.00 -| Gradient Sum 0.00 0.00 -| FFT 0.00 0.00 -| --------------------------------- -| Total 0.00 0.00 - -| Final Performance Info: -| ----------------------------------------------------- -| Average timings for last 63000 steps: -| Elapsed(s) = 34.59 Per Step(ms) = 0.55 -| ns/day = 314.77 seconds/ns = 274.48 -| -| Average timings for all steps: -| Elapsed(s) = 274.57 Per Step(ms) = 0.55 -| ns/day = 314.67 seconds/ns = 274.57 -| ----------------------------------------------------- - -| Setup CPU time: 0.95 seconds -| NonSetup CPU time: 273.94 seconds -| Total CPU time: 274.89 seconds 0.08 hours - -| Setup wall time: 1 seconds -| NonSetup wall time: 275 seconds -| Total wall time: 276 seconds 0.08 hours diff --git a/src/alchemtest/amber/simplesolvated/vdw/0.43738/ti-0.43738.out.tar.bz2 b/src/alchemtest/amber/simplesolvated/vdw/0.43738/ti-0.43738.out.tar.bz2 new file mode 100644 index 0000000000000000000000000000000000000000..795382fc9ea888de8464b5ceea4632dd6b7d0062 GIT binary patch literal 65136 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please adjust namelist parameters to your needs! - - ! parameters for general MD - imin = 0, nstlim = 500000, irest = 1, ntx = 5, dt = 0.002, - ntt = 3, temp0 = 298.0, gamma_ln = 2.0, ig = -1, - ntb = 2, - ntp = 1, barostat = 2, pres0 = 1.01325, taup = 2.0, - ntwe = 1000, ntwx = 10000, ntpr = 1000, ntwr = 50000, ntave = 50000, - ioutfm = 1, iwrap = 1, ntxo = 2, - - ! parameters for alchemical free energy simulation - ntc = 2, ntf = 1, - noshakemask = ':1,2', - - icfe = 1, ifsc = 1, clambda = 0.68392, scalpha = 0.5, scbeta = 12.0, - ifmbar = 0, bar_intervall = 500, bar_l_min = 0.0, bar_l_max = 1.0, - bar_l_incr = 0.1, ! ntpr = bar_intervall for alchemical analysis tool - - timask1=':1', timask2=':2', -scmask1='', -scmask2=':2@C28,O29,C30,H50,H51,H52,H53', - crgmask = '', - / - &ewald - / - - -Note: ig = -1. Setting random seed to 686616 based on wallclock time in - microseconds. -| irandom = 1, using AMBER's internal random number generator (default). - -|--------------------- INFORMATION ---------------------- -| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. -| Version 16.0.0 -| -| 02/25/2016 -| -| Implementation by: -| Ross C. Walker (SDSC) -| Scott Le Grand (nVIDIA) -| -| Precision model in use: -| [SPFP] - Single Precision Forces, 64-bit Fixed Point -| Accumulation. (Default) -| -|-------------------------------------------------------- - -|----------------- CITATION INFORMATION ----------------- -| -| When publishing work that utilized the CUDA version -| of AMBER, please cite the following in addition to -| the regular AMBER citations: -| -| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan -| Poole; Scott Le Grand; Ross C. Walker "Routine -| microsecond molecular dynamics simulations with -| AMBER - Part II: Particle Mesh Ewald", J. Chem. -| Theory Comput., 2013, 9 (9), pp3878-3888, -| DOI: 10.1021/ct400314y. -| -| - Andreas W. Goetz; Mark J. Williamson; Dong Xu; -| Duncan Poole; Scott Le Grand; Ross C. Walker -| "Routine microsecond molecular dynamics simulations -| with AMBER - Part I: Generalized Born", J. Chem. -| Theory Comput., 2012, 8 (5), pp1542-1555. -| -| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker -| "SPFP: Speed without compromise - a mixed precision -| model for GPU accelerated molecular dynamics -| simulations.", Comp. Phys. Comm., 2013, 184 -| pp374-380, DOI: 10.1016/j.cpc.2012.09.022 -| -|-------------------------------------------------------- - -|------------------- GPU DEVICE INFO -------------------- -| -| CUDA_VISIBLE_DEVICES: 3 -| CUDA Capable Devices Detected: 1 -| CUDA Device ID in use: 0 -| CUDA Device Name: GeForce GTX 1080 Ti -| CUDA Device Global Mem Size: 11172 MB -| CUDA Device Num Multiprocessors: 28 -| CUDA Device Core Freq: 1.58 GHz -| -|-------------------------------------------------------- - - -| Conditional Compilation Defines Used: -| PUBFFT -| BINTRAJ -| CUDA -| EMIL - -| Largest sphere to fit in unit cell has radius = 17.062 - -| New format PARM file being parsed. -| Version = 1.000 Date = 09/25/17 Time = 14:55:59 - -| Note: 1-4 EEL scale factors are being read from the topology file. - -| Note: 1-4 VDW scale factors are being read from the topology file. -| Duplicated 0 dihedrals - -| Duplicated 0 dihedrals - --------------------------------------------------------------------------------- - 1. RESOURCE USE: --------------------------------------------------------------------------------- - - getting box info from netcdf restart file - NATOM = 5979 NTYPES = 16 NBONH = 5922 MBONA = 59 - NTHETH = 86 MTHETA = 80 NPHIH = 132 MPHIA = 124 - NHPARM = 0 NPARM = 0 NNB = 8319 NRES = 1962 - NBONA = 59 NTHETA = 80 NPHIA = 124 NUMBND = 21 - NUMANG = 31 NPTRA = 21 NATYP = 17 NPHB = 1 - IFBOX = 1 NMXRS = 53 IFCAP = 0 NEXTRA = 0 - NCOPY = 0 - -| Coordinate Index Table dimensions: 9 9 7 -| Direct force subcell size = 4.5418 4.7790 4.8749 - - BOX TYPE: RECTILINEAR - --------------------------------------------------------------------------------- - 2. CONTROL DATA FOR THE RUN --------------------------------------------------------------------------------- - -L0 - -General flags: - imin = 0, nmropt = 0 - -Nature and format of input: - ntx = 5, irest = 1, ntrx = 1 - -Nature and format of output: - ntxo = 2, ntpr = 1000, ntrx = 1, ntwr = 50000 - iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 1000 - ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 - -Potential function: - ntf = 1, ntb = 2, igb = 0, nsnb = 25 - ipol = 0, gbsa = 0, iesp = 0 - dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 - -Frozen or restrained atoms: - ibelly = 0, ntr = 0 - -Molecular dynamics: - nstlim = 500000, nscm = 1000, nrespa = 1 - t = 0.00000, dt = 0.00200, vlimit = -1.00000 - -Langevin dynamics temperature regulation: - ig = 686616 - temp0 = 298.00000, tempi = 0.00000, gamma_ln= 2.00000 - -Pressure regulation: - ntp = 1 - pres0 = 1.01325, comp = 44.60000, taup = 2.00000 - Monte-Carlo Barostat: - mcbarint = 100 - -SHAKE: - ntc = 2, jfastw = 0 - tol = 0.00001 - -Free energy options: - icfe = 1, ifsc = 1, klambda = 1 - clambda = 0.6839, scalpha = 0.5000, scbeta = 12.0000 - sceeorder = 2 - dynlmb = 0.0000 logdvdl = 0 - -| Intermolecular bonds treatment: -| no_intermolecular_bonds = 1 - -| Energy averages sample interval: -| ene_avg_sampling = 1 - -Ewald parameters: - verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 - vdwmeth = 1, eedmeth = 1, netfrc = 1 - Box X = 40.877 Box Y = 43.011 Box Z = 34.124 - Alpha = 90.000 Beta = 90.000 Gamma = 90.000 - NFFT1 = 48 NFFT2 = 48 NFFT3 = 36 - Cutoff= 8.000 Tol =0.100E-04 - Ewald Coefficient = 0.34864 - Interpolation order = 4 - TI Mask 1 :1; matches 46 atoms - TI Mask 2 :2; matches 53 atoms - TI region 1: 5926 atoms - TI region 2: 5933 atoms - SC Mask 2 :2@C28,O29,C30,H50,H51,H52,H53; matches 7 atoms - Noshake mask :1,2; matches 99 atoms. -| MONTE CARLO BAROSTAT IMPORTANT NOTE: -| The Monte-Carlo barostat does not require the virial to adjust the system volume. -| Since it is an expensive calculation, it is skipped for efficiency. A side-effect -| is that the reported pressure is always 0 because it is not calculated. - --------------------------------------------------------------------------------- - 3. ATOMIC COORDINATES AND VELOCITIES --------------------------------------------------------------------------------- - -L0 - begin time read from input coords = 20.000 ps - - - Molecule 1 is partially softcore - Molecule 2 is partially softcore - Number of triangulated 3-point waters found: 1960 - Removing shake constraints from C27 L0 1 -- H44 L0 1 - Removing shake constraints from C27 L0 1 -- H45 L0 1 - Removing shake constraints from C27 L0 1 -- H46 L0 1 - Removing shake constraints from C25 L0 1 -- H43 L0 1 - Removing shake constraints from C21 L0 1 -- H42 L0 1 - Removing shake constraints from C20 L0 1 -- H39 L0 1 - Removing shake constraints from C20 L0 1 -- H40 L0 1 - Removing shake constraints from C20 L0 1 -- H41 L0 1 - Removing shake constraints from C16 L0 1 -- H37 L0 1 - Removing shake constraints from C16 L0 1 -- H38 L0 1 - Removing shake constraints from N13 L0 1 -- H36 L0 1 - Removing shake constraints from N9 L0 1 -- H35 L0 1 - Removing shake constraints from N9 L0 1 -- H34 L0 1 - Removing shake constraints from C7 L0 1 -- H33 L0 1 - Removing shake constraints from C2 L0 1 -- H31 L0 1 - Removing shake constraints from C2 L0 1 -- H32 L0 1 - Removing shake constraints from C1 L0 1 -- H28 L0 1 - Removing shake constraints from C1 L0 1 -- H29 L0 1 - Removing shake constraints from C1 L0 1 -- H30 L0 1 - Removing shake constraints from C30 INT 2 -- H52 INT 2 - Removing shake constraints from C30 INT 2 -- H53 INT 2 - Removing shake constraints from C30 INT 2 -- H51 INT 2 - Removing shake constraints from C26 INT 2 -- H47 INT 2 - Removing shake constraints from C26 INT 2 -- H48 INT 2 - Removing shake constraints from C26 INT 2 -- H49 INT 2 - Removing shake constraints from C24 INT 2 -- H46 INT 2 - Removing shake constraints from N27 INT 2 -- H50 INT 2 - Removing shake constraints from C21 INT 2 -- H45 INT 2 - Removing shake constraints from C20 INT 2 -- H42 INT 2 - Removing shake constraints from C20 INT 2 -- H43 INT 2 - Removing shake constraints from C20 INT 2 -- H44 INT 2 - Removing shake constraints from C16 INT 2 -- H40 INT 2 - Removing shake constraints from C16 INT 2 -- H41 INT 2 - Removing shake constraints from N13 INT 2 -- H39 INT 2 - Removing shake constraints from N9 INT 2 -- H38 INT 2 - Removing shake constraints from N9 INT 2 -- H37 INT 2 - Removing shake constraints from C7 INT 2 -- H36 INT 2 - Removing shake constraints from C2 INT 2 -- H34 INT 2 - Removing shake constraints from C2 INT 2 -- H35 INT 2 - Removing shake constraints from C1 INT 2 -- H31 INT 2 - Removing shake constraints from C1 INT 2 -- H32 INT 2 - Removing shake constraints from C1 INT 2 -- H33 INT 2 - WARNING: SHAKEn bond for atoms 69 96 is partially softcore. - Coordinates for common atoms will be synchronized from V0. - Consider using noshake mask or disabling SHAKE. - - Number of shake restraints removed in TI region 1 : 19 - Number of shake restraints removed in TI region 2 : 23 - - Sum of charges for TI region 1 = 0.00001100 - Forcing neutrality... - - - Sum of charges for TI region 2 = 0.00001100 - Forcing neutrality... - -| Dynamic Memory, Types Used: -| Reals 428528 -| Integers 233929 - -| Nonbonded Pairs Initial Allocation: 998642 - -| GPU memory information (estimate): -| KB of GPU memory in use: 34015 -| KB of CPU memory in use: 7999 - --------------------------------------------------------------------------------- - 4. RESULTS --------------------------------------------------------------------------------- - - --------------------------------------------------- - APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION - using 5000.0 points per unit in tabled values - TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff -| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 -| CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960 - --------------------------------------------------- -|--------------------------------------------------- -| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION -| with 50.0 points per unit in tabled values -| Relative Error Limit not exceeded for r .gt. 2.47 -| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION -| with 50.0 points per unit in tabled values -| Relative Error Limit not exceeded for r .gt. 2.89 -|--------------------------------------------------- - DOF for the SC part 2 of the system: 21 - -| TI region 1 - - - NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 285.72 PRESS = 0.0 - Etot = -16291.8110 EKtot = 3372.2837 EPtot = -19664.0946 - BOND = 29.3347 ANGLE = 18.6654 DIHED = 14.8909 - 1-4 NB = 14.4850 1-4 EEL = -640.9632 VDWAALS = 3010.6713 - EELEC = -22111.1787 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61014.1744 - Density = 0.9729 - DV/DL = -15.3443 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 285.66 PRESS = 0.0 - Etot = -16286.4735 EKtot = 3377.6211 EPtot = -19664.0946 - BOND = 29.3347 ANGLE = 18.6654 DIHED = 14.8909 - 1-4 NB = 14.4850 1-4 EEL = -640.9632 VDWAALS = 3010.6713 - EELEC = -22111.1787 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61014.1744 - Density = 0.9741 - DV/DL = -15.3443 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 279.25 - SC_Etot= 5.8268 SC_EKtot= 5.8268 SC_EPtot = 0.0000 - SC_BOND= 6.4084 SC_ANGLE= 3.0160 SC_DIHED = 6.1086 - SC_14NB= 0.2068 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 296.37 PRESS = 0.0 - Etot = -15642.9236 EKtot = 3498.0281 EPtot = -19140.9517 - BOND = 25.2102 ANGLE = 20.5003 DIHED = 19.0055 - 1-4 NB = 14.7793 1-4 EEL = -636.6683 VDWAALS = 2782.8093 - EELEC = -21366.5880 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60176.0726 - Density = 0.9864 - DV/DL = -23.1737 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 296.45 PRESS = 0.0 - Etot = -15635.7449 EKtot = 3505.2068 EPtot = -19140.9517 - BOND = 25.2102 ANGLE = 20.5003 DIHED = 19.0055 - 1-4 NB = 14.7793 1-4 EEL = -636.6683 VDWAALS = 2782.8093 - EELEC = -21366.5880 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60176.0726 - Density = 0.9876 - DV/DL = -23.1737 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 369.37 - SC_Etot= 7.7072 SC_EKtot= 7.7072 SC_EPtot = 0.0000 - SC_BOND= 1.3742 SC_ANGLE= 3.6655 SC_DIHED = 3.3708 - SC_14NB= 0.3715 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 286.95 PRESS = 0.0 - Etot = -15592.4027 EKtot = 3386.8811 EPtot = -18979.2838 - BOND = 32.1271 ANGLE = 23.9116 DIHED = 16.5062 - 1-4 NB = 16.1055 1-4 EEL = -646.7760 VDWAALS = 2848.6508 - EELEC = -21269.8090 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.4428 - Density = 0.9898 - DV/DL = -31.6604 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 286.81 PRESS = 0.0 - Etot = -15588.0865 EKtot = 3391.1973 EPtot = -18979.2838 - BOND = 32.1271 ANGLE = 23.9116 DIHED = 16.5062 - 1-4 NB = 16.1055 1-4 EEL = -646.7760 VDWAALS = 2848.6508 - EELEC = -21269.8090 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.4428 - Density = 0.9910 - DV/DL = -31.6604 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 239.48 - SC_Etot= 4.9968 SC_EKtot= 4.9968 SC_EPtot = 0.0000 - SC_BOND= 1.3949 SC_ANGLE= 4.5770 SC_DIHED = 4.9046 - SC_14NB= 1.1803 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 301.36 PRESS = 0.0 - Etot = -15480.9449 EKtot = 3556.8826 EPtot = -19037.8275 - BOND = 23.7783 ANGLE = 16.8190 DIHED = 15.0279 - 1-4 NB = 14.3390 1-4 EEL = -644.4812 VDWAALS = 2784.2753 - EELEC = -21247.5858 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59711.8144 - Density = 0.9941 - DV/DL = -24.8205 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 301.17 PRESS = 0.0 - Etot = -15476.8326 EKtot = 3560.9949 EPtot = -19037.8275 - BOND = 23.7783 ANGLE = 16.8190 DIHED = 15.0279 - 1-4 NB = 14.3390 1-4 EEL = -644.4812 VDWAALS = 2784.2753 - EELEC = -21247.5858 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59711.8144 - Density = 0.9953 - DV/DL = -24.8205 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 212.80 - SC_Etot= 4.4401 SC_EKtot= 4.4401 SC_EPtot = 0.0000 - SC_BOND= 2.8212 SC_ANGLE= 2.1437 SC_DIHED = 5.6178 - SC_14NB= 0.3947 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 303.52 PRESS = 0.0 - Etot = -15518.2521 EKtot = 3582.4211 EPtot = -19100.6732 - BOND = 27.9701 ANGLE = 22.7613 DIHED = 16.9293 - 1-4 NB = 15.3087 1-4 EEL = -648.3412 VDWAALS = 2855.6677 - EELEC = -21390.9691 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59769.8822 - Density = 0.9931 - DV/DL = 0.7998 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 303.41 PRESS = 0.0 - Etot = -15513.2262 EKtot = 3587.4470 EPtot = -19100.6732 - BOND = 27.9701 ANGLE = 22.7613 DIHED = 16.9293 - 1-4 NB = 15.3087 1-4 EEL = -648.3412 VDWAALS = 2855.6677 - EELEC = -21390.9691 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59769.8822 - Density = 0.9944 - DV/DL = 0.7998 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 272.19 - SC_Etot= 5.6793 SC_EKtot= 5.6793 SC_EPtot = 0.0000 - SC_BOND= 3.1357 SC_ANGLE= 4.7797 SC_DIHED = 3.5516 - SC_14NB= 0.7570 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 305.44 PRESS = 0.0 - Etot = -15494.8981 EKtot = 3605.0537 EPtot = -19099.9518 - BOND = 27.3497 ANGLE = 17.0346 DIHED = 13.3541 - 1-4 NB = 16.8766 1-4 EEL = -642.3401 VDWAALS = 2877.3457 - EELEC = -21409.5724 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60067.2790 - Density = 0.9882 - DV/DL = -21.3586 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 305.45 PRESS = 0.0 - Etot = -15488.3781 EKtot = 3611.5737 EPtot = -19099.9518 - BOND = 27.3497 ANGLE = 17.0346 DIHED = 13.3541 - 1-4 NB = 16.8766 1-4 EEL = -642.3401 VDWAALS = 2877.3457 - EELEC = -21409.5724 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60067.2790 - Density = 0.9894 - DV/DL = -21.3586 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 320.16 - SC_Etot= 6.6803 SC_EKtot= 6.6803 SC_EPtot = 0.0000 - SC_BOND= 2.1644 SC_ANGLE= 5.1655 SC_DIHED = 4.4967 - SC_14NB= 1.0640 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 293.48 PRESS = 0.0 - Etot = -15415.9684 EKtot = 3463.9316 EPtot = -18879.9000 - BOND = 30.8282 ANGLE = 21.4832 DIHED = 20.0546 - 1-4 NB = 16.2986 1-4 EEL = -649.3723 VDWAALS = 2808.3354 - EELEC = -21127.5278 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60063.5495 - Density = 0.9883 - DV/DL = -30.2312 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 293.26 PRESS = 0.0 - Etot = -15412.3961 EKtot = 3467.5039 EPtot = -18879.9000 - BOND = 30.8282 ANGLE = 21.4832 DIHED = 20.0546 - 1-4 NB = 16.2986 1-4 EEL = -649.3723 VDWAALS = 2808.3354 - EELEC = -21127.5278 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60063.5495 - Density = 0.9895 - DV/DL = -30.2312 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 211.24 - SC_Etot= 4.4076 SC_EKtot= 4.4076 SC_EPtot = 0.0000 - SC_BOND= 1.0890 SC_ANGLE= 3.7529 SC_DIHED = 4.9304 - SC_14NB= 0.7394 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 301.39 PRESS = 0.0 - Etot = -15463.8456 EKtot = 3557.2551 EPtot = -19021.1007 - BOND = 26.4956 ANGLE = 18.7106 DIHED = 17.4299 - 1-4 NB = 14.9625 1-4 EEL = -640.0157 VDWAALS = 2805.3408 - EELEC = -21264.0244 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59905.3012 - Density = 0.9909 - DV/DL = -26.6522 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 301.05 PRESS = 0.0 - Etot = -15461.5638 EKtot = 3559.5369 EPtot = -19021.1007 - BOND = 26.4956 ANGLE = 18.7106 DIHED = 17.4299 - 1-4 NB = 14.9625 1-4 EEL = -640.0157 VDWAALS = 2805.3408 - EELEC = -21264.0244 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59905.3012 - Density = 0.9921 - DV/DL = -26.6522 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 157.91 - SC_Etot= 3.2949 SC_EKtot= 3.2949 SC_EPtot = 0.0000 - SC_BOND= 2.3777 SC_ANGLE= 3.4849 SC_DIHED = 2.8221 - SC_14NB= 0.3436 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 300.02 PRESS = 0.0 - Etot = -15440.1453 EKtot = 3541.1082 EPtot = -18981.2535 - BOND = 27.1067 ANGLE = 20.1977 DIHED = 24.2343 - 1-4 NB = 13.3695 1-4 EEL = -636.1753 VDWAALS = 2740.2287 - EELEC = -21170.2150 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59593.8685 - Density = 0.9961 - DV/DL = -23.5169 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 299.82 PRESS = 0.0 - Etot = -15436.2056 EKtot = 3545.0479 EPtot = -18981.2535 - BOND = 27.1067 ANGLE = 20.1977 DIHED = 24.2343 - 1-4 NB = 13.3695 1-4 EEL = -636.1753 VDWAALS = 2740.2287 - EELEC = -21170.2150 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59593.8685 - Density = 0.9973 - DV/DL = -23.5169 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 225.95 - SC_Etot= 4.7145 SC_EKtot= 4.7145 SC_EPtot = 0.0000 - SC_BOND= 3.8530 SC_ANGLE= 3.1187 SC_DIHED = 4.1910 - SC_14NB= 1.1698 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 304.09 PRESS = 0.0 - Etot = -15528.5772 EKtot = 3589.1611 EPtot = -19117.7384 - BOND = 32.6417 ANGLE = 20.5512 DIHED = 11.6903 - 1-4 NB = 13.9628 1-4 EEL = -641.8820 VDWAALS = 2704.0869 - EELEC = -21258.7892 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59981.8489 - Density = 0.9896 - DV/DL = -8.2040 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 304.05 PRESS = 0.0 - Etot = -15522.7638 EKtot = 3594.9746 EPtot = -19117.7384 - BOND = 32.6417 ANGLE = 20.5512 DIHED = 11.6903 - 1-4 NB = 13.9628 1-4 EEL = -641.8820 VDWAALS = 2704.0869 - EELEC = -21258.7892 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59981.8489 - Density = 0.9908 - DV/DL = -8.2040 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 282.85 - SC_Etot= 5.9018 SC_EKtot= 5.9018 SC_EPtot = 0.0000 - SC_BOND= 1.5034 SC_ANGLE= 5.5712 SC_DIHED = 4.9420 - SC_14NB= 0.2059 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 303.48 PRESS = 0.0 - Etot = -15463.5993 EKtot = 3581.9893 EPtot = -19045.5886 - BOND = 36.4367 ANGLE = 19.1187 DIHED = 22.3372 - 1-4 NB = 16.4338 1-4 EEL = -644.2575 VDWAALS = 2747.0812 - EELEC = -21242.7386 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60123.3821 - Density = 0.9873 - DV/DL = -23.2374 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 303.51 PRESS = 0.0 - Etot = -15456.9665 EKtot = 3588.6221 EPtot = -19045.5886 - BOND = 36.4367 ANGLE = 19.1187 DIHED = 22.3372 - 1-4 NB = 16.4338 1-4 EEL = -644.2575 VDWAALS = 2747.0812 - EELEC = -21242.7386 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60123.3821 - Density = 0.9885 - DV/DL = -23.2374 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 383.37 - SC_Etot= 7.9992 SC_EKtot= 7.9992 SC_EPtot = 0.0000 - SC_BOND= 4.5773 SC_ANGLE= 1.5386 SC_DIHED = 3.0821 - SC_14NB= 0.6591 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 299.39 PRESS = 0.0 - Etot = -15456.8577 EKtot = 3533.6819 EPtot = -18990.5396 - BOND = 30.4209 ANGLE = 15.3330 DIHED = 22.1942 - 1-4 NB = 17.2680 1-4 EEL = -645.5295 VDWAALS = 2779.3788 - EELEC = -21209.6051 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59837.9057 - Density = 0.9920 - DV/DL = -38.1548 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 299.23 PRESS = 0.0 - Etot = -15452.4856 EKtot = 3538.0540 EPtot = -18990.5396 - BOND = 30.4209 ANGLE = 15.3330 DIHED = 22.1942 - 1-4 NB = 17.2680 1-4 EEL = -645.5295 VDWAALS = 2779.3788 - EELEC = -21209.6051 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59837.9057 - Density = 0.9932 - DV/DL = -38.1548 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 252.20 - SC_Etot= 5.2622 SC_EKtot= 5.2622 SC_EPtot = 0.0000 - SC_BOND= 4.1129 SC_ANGLE= 2.9525 SC_DIHED = 5.7065 - SC_14NB= 0.4311 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 296.06 PRESS = 0.0 - Etot = -15489.6979 EKtot = 3494.3330 EPtot = -18984.0309 - BOND = 33.8188 ANGLE = 16.3602 DIHED = 26.2077 - 1-4 NB = 14.0662 1-4 EEL = -641.3383 VDWAALS = 2747.5671 - EELEC = -21180.7125 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59793.6560 - Density = 0.9927 - DV/DL = -18.6342 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 296.04 PRESS = 0.0 - Etot = -15483.7672 EKtot = 3500.2637 EPtot = -18984.0309 - BOND = 33.8188 ANGLE = 16.3602 DIHED = 26.2077 - 1-4 NB = 14.0662 1-4 EEL = -641.3383 VDWAALS = 2747.5671 - EELEC = -21180.7125 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59793.6560 - Density = 0.9940 - DV/DL = -18.6342 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 326.71 - SC_Etot= 6.8170 SC_EKtot= 6.8170 SC_EPtot = 0.0000 - SC_BOND= 1.0265 SC_ANGLE= 1.8849 SC_DIHED = 4.6432 - SC_14NB= 0.8369 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 291.75 PRESS = 0.0 - Etot = -15512.9338 EKtot = 3443.5354 EPtot = -18956.4692 - BOND = 23.6822 ANGLE = 19.3391 DIHED = 17.4238 - 1-4 NB = 15.4762 1-4 EEL = -644.7872 VDWAALS = 2710.0247 - EELEC = -21097.6279 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60573.1118 - Density = 0.9800 - DV/DL = -17.1549 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 291.77 PRESS = 0.0 - Etot = -15506.6896 EKtot = 3449.7795 EPtot = -18956.4692 - BOND = 23.6822 ANGLE = 19.3391 DIHED = 17.4238 - 1-4 NB = 15.4762 1-4 EEL = -644.7872 VDWAALS = 2710.0247 - EELEC = -21097.6279 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60573.1118 - Density = 0.9812 - DV/DL = -17.1549 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 311.96 - SC_Etot= 6.5092 SC_EKtot= 6.5092 SC_EPtot = 0.0000 - SC_BOND= 5.3221 SC_ANGLE= 5.0529 SC_DIHED = 4.4513 - SC_14NB= 0.2322 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 303.08 PRESS = 0.0 - Etot = -15379.0632 EKtot = 3577.2676 EPtot = -18956.3308 - BOND = 25.6605 ANGLE = 16.3352 DIHED = 14.5043 - 1-4 NB = 15.2112 1-4 EEL = -639.4648 VDWAALS = 2731.5446 - EELEC = -21120.1218 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60692.8697 - Density = 0.9780 - DV/DL = -21.6392 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 303.03 PRESS = 0.0 - Etot = -15373.3400 EKtot = 3582.9907 EPtot = -18956.3308 - BOND = 25.6605 ANGLE = 16.3352 DIHED = 14.5043 - 1-4 NB = 15.2112 1-4 EEL = -639.4648 VDWAALS = 2731.5446 - EELEC = -21120.1218 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60692.8697 - Density = 0.9792 - DV/DL = -21.6392 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 311.19 - SC_Etot= 6.4932 SC_EKtot= 6.4932 SC_EPtot = 0.0000 - SC_BOND= 1.0490 SC_ANGLE= 4.1872 SC_DIHED = 3.1795 - SC_14NB= 1.0276 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 296.68 PRESS = 0.0 - Etot = -15446.6373 EKtot = 3501.7178 EPtot = -18948.3551 - BOND = 33.8331 ANGLE = 17.0307 DIHED = 15.9765 - 1-4 NB = 14.1872 1-4 EEL = -637.8892 VDWAALS = 2775.3731 - EELEC = -21166.8664 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60645.7984 - Density = 0.9788 - DV/DL = -28.9353 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 296.47 PRESS = 0.0 - Etot = -15442.9386 EKtot = 3505.4165 EPtot = -18948.3551 - BOND = 33.8331 ANGLE = 17.0307 DIHED = 15.9765 - 1-4 NB = 14.1872 1-4 EEL = -637.8892 VDWAALS = 2775.3731 - EELEC = -21166.8664 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60645.7984 - Density = 0.9800 - DV/DL = -28.9353 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 211.24 - SC_Etot= 4.4077 SC_EKtot= 4.4077 SC_EPtot = 0.0000 - SC_BOND= 2.2479 SC_ANGLE= 5.9345 SC_DIHED = 4.1128 - SC_14NB= 0.6693 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 294.27 PRESS = 0.0 - Etot = -15537.1833 EKtot = 3473.2209 EPtot = -19010.4043 - BOND = 27.1696 ANGLE = 22.0376 DIHED = 16.0402 - 1-4 NB = 16.0132 1-4 EEL = -632.1318 VDWAALS = 2700.7692 - EELEC = -21160.3023 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60365.3432 - Density = 0.9833 - DV/DL = -21.4084 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 294.37 PRESS = 0.0 - Etot = -15529.8884 EKtot = 3480.5159 EPtot = -19010.4043 - BOND = 27.1696 ANGLE = 22.0376 DIHED = 16.0402 - 1-4 NB = 16.0132 1-4 EEL = -632.1318 VDWAALS = 2700.7692 - EELEC = -21160.3023 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60365.3432 - Density = 0.9846 - DV/DL = -21.4084 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 366.14 - SC_Etot= 7.6396 SC_EKtot= 7.6396 SC_EPtot = 0.0000 - SC_BOND= 2.4969 SC_ANGLE= 3.3253 SC_DIHED = 4.2448 - SC_14NB= 0.1343 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 295.29 PRESS = 0.0 - Etot = -15584.7313 EKtot = 3485.2600 EPtot = -19069.9913 - BOND = 26.1082 ANGLE = 18.2978 DIHED = 12.9789 - 1-4 NB = 14.1753 1-4 EEL = -632.9801 VDWAALS = 2791.1476 - EELEC = -21299.7190 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59993.1778 - Density = 0.9894 - DV/DL = -10.9441 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 295.35 PRESS = 0.0 - Etot = -15577.8763 EKtot = 3492.1150 EPtot = -19069.9913 - BOND = 26.1082 ANGLE = 18.2978 DIHED = 12.9789 - 1-4 NB = 14.1753 1-4 EEL = -632.9801 VDWAALS = 2791.1476 - EELEC = -21299.7190 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59993.1778 - Density = 0.9907 - DV/DL = -10.9441 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 348.87 - SC_Etot= 7.2792 SC_EKtot= 7.2792 SC_EPtot = 0.0000 - SC_BOND= 6.0980 SC_ANGLE= 4.7418 SC_DIHED = 3.7978 - SC_14NB= 0.4099 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 301.47 PRESS = 0.0 - Etot = -15563.0515 EKtot = 3558.2678 EPtot = -19121.3193 - BOND = 27.2764 ANGLE = 28.5224 DIHED = 20.6315 - 1-4 NB = 15.5410 1-4 EEL = -635.3760 VDWAALS = 2880.9686 - EELEC = -21458.8832 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60049.2150 - Density = 0.9885 - DV/DL = -23.4071 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 301.16 PRESS = 0.0 - Etot = -15560.5164 EKtot = 3560.8030 EPtot = -19121.3193 - BOND = 27.2764 ANGLE = 28.5224 DIHED = 20.6315 - 1-4 NB = 15.5410 1-4 EEL = -635.3760 VDWAALS = 2880.9686 - EELEC = -21458.8832 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60049.2150 - Density = 0.9897 - DV/DL = -23.4071 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 144.60 - SC_Etot= 3.0172 SC_EKtot= 3.0172 SC_EPtot = 0.0000 - SC_BOND= 2.8163 SC_ANGLE= 3.2730 SC_DIHED = 3.3637 - SC_14NB= 0.2874 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 297.92 PRESS = 0.0 - Etot = -15528.5073 EKtot = 3516.2844 EPtot = -19044.7917 - BOND = 28.4013 ANGLE = 18.3634 DIHED = 14.9815 - 1-4 NB = 18.1235 1-4 EEL = -648.4238 VDWAALS = 2808.3819 - EELEC = -21284.6195 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59401.3624 - Density = 0.9993 - DV/DL = -18.2072 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 297.87 PRESS = 0.0 - Etot = -15522.8088 EKtot = 3521.9829 EPtot = -19044.7917 - BOND = 28.4013 ANGLE = 18.3634 DIHED = 14.9815 - 1-4 NB = 18.1235 1-4 EEL = -648.4238 VDWAALS = 2808.3819 - EELEC = -21284.6195 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59401.3624 - Density = 1.0005 - DV/DL = -18.2072 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 288.37 - SC_Etot= 6.0170 SC_EKtot= 6.0170 SC_EPtot = 0.0000 - SC_BOND= 3.5546 SC_ANGLE= 3.3541 SC_DIHED = 3.0681 - SC_14NB= 0.5651 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 298.00 PRESS = 0.0 - Etot = -15531.1201 EKtot = 3517.2476 EPtot = -19048.3677 - BOND = 30.1759 ANGLE = 16.5579 DIHED = 17.8273 - 1-4 NB = 15.3128 1-4 EEL = -646.3073 VDWAALS = 2717.5051 - EELEC = -21199.4394 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59401.3624 - Density = 0.9993 - DV/DL = -26.3039 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 297.86 PRESS = 0.0 - Etot = -15526.5742 EKtot = 3521.7935 EPtot = -19048.3677 - BOND = 30.1759 ANGLE = 16.5579 DIHED = 17.8273 - 1-4 NB = 15.3128 1-4 EEL = -646.3073 VDWAALS = 2717.5051 - EELEC = -21199.4394 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59401.3624 - Density = 1.0005 - DV/DL = -26.3039 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 232.24 - SC_Etot= 4.8457 SC_EKtot= 4.8457 SC_EPtot = 0.0000 - SC_BOND= 3.2997 SC_ANGLE= 6.1826 SC_DIHED = 4.0870 - SC_14NB= 0.5964 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 295.17 PRESS = 0.0 - Etot = -15680.8808 EKtot = 3483.8726 EPtot = -19164.7534 - BOND = 29.8324 ANGLE = 19.7785 DIHED = 18.7974 - 1-4 NB = 17.5022 1-4 EEL = -636.4827 VDWAALS = 2700.8826 - EELEC = -21315.0638 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59787.5542 - Density = 0.9928 - DV/DL = -25.8346 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 294.94 PRESS = 0.0 - Etot = -15677.4819 EKtot = 3487.2715 EPtot = -19164.7534 - BOND = 29.8324 ANGLE = 19.7785 DIHED = 18.7974 - 1-4 NB = 17.5022 1-4 EEL = -636.4827 VDWAALS = 2700.8826 - EELEC = -21315.0638 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59787.5542 - Density = 0.9941 - DV/DL = -25.8346 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 217.89 - SC_Etot= 4.5464 SC_EKtot= 4.5464 SC_EPtot = 0.0000 - SC_BOND= 1.1683 SC_ANGLE= 0.9785 SC_DIHED = 6.6855 - SC_14NB= 0.6886 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 291.45 PRESS = 0.0 - Etot = -15593.7224 EKtot = 3439.9553 EPtot = -19033.6778 - BOND = 28.9781 ANGLE = 19.5916 DIHED = 16.2676 - 1-4 NB = 13.5068 1-4 EEL = -636.5712 VDWAALS = 2755.4634 - EELEC = -21230.9141 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59774.7945 - Density = 0.9931 - DV/DL = -23.5872 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 291.32 PRESS = 0.0 - Etot = -15589.1441 EKtot = 3444.5337 EPtot = -19033.6778 - BOND = 28.9781 ANGLE = 19.5916 DIHED = 16.2676 - 1-4 NB = 13.5068 1-4 EEL = -636.5712 VDWAALS = 2755.4634 - EELEC = -21230.9141 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59774.7945 - Density = 0.9943 - DV/DL = -23.5872 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 261.37 - SC_Etot= 5.4537 SC_EKtot= 5.4537 SC_EPtot = 0.0000 - SC_BOND= 3.4028 SC_ANGLE= 3.7486 SC_DIHED = 4.1717 - SC_14NB= 0.2290 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 305.54 PRESS = 0.0 - Etot = -15367.3517 EKtot = 3606.3027 EPtot = -18973.6544 - BOND = 25.7244 ANGLE = 16.2288 DIHED = 16.0805 - 1-4 NB = 14.7080 1-4 EEL = -639.9111 VDWAALS = 2911.1641 - EELEC = -21317.6490 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59686.3860 - Density = 0.9945 - DV/DL = -16.1202 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 305.43 PRESS = 0.0 - Etot = -15362.2948 EKtot = 3611.3596 EPtot = -18973.6544 - BOND = 25.7244 ANGLE = 16.2288 DIHED = 16.0805 - 1-4 NB = 14.7080 1-4 EEL = -639.9111 VDWAALS = 2911.1641 - EELEC = -21317.6490 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59686.3860 - Density = 0.9958 - DV/DL = -16.1202 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 271.68 - SC_Etot= 5.6687 SC_EKtot= 5.6687 SC_EPtot = 0.0000 - SC_BOND= 3.1140 SC_ANGLE= 5.7848 SC_DIHED = 4.1859 - SC_14NB= 0.5929 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 298.05 PRESS = 0.0 - Etot = -15505.6925 EKtot = 3517.8672 EPtot = -19023.5597 - BOND = 27.4656 ANGLE = 16.4591 DIHED = 15.7152 - 1-4 NB = 13.7962 1-4 EEL = -642.4305 VDWAALS = 2770.1915 - EELEC = -21224.7569 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59853.2062 - Density = 0.9918 - DV/DL = -25.9722 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 298.14 PRESS = 0.0 - Etot = -15498.4686 EKtot = 3525.0911 EPtot = -19023.5597 - BOND = 27.4656 ANGLE = 16.4591 DIHED = 15.7152 - 1-4 NB = 13.7962 1-4 EEL = -642.4305 VDWAALS = 2770.1915 - EELEC = -21224.7569 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59853.2062 - Density = 0.9930 - DV/DL = -25.9722 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 375.76 - SC_Etot= 7.8403 SC_EKtot= 7.8403 SC_EPtot = 0.0000 - SC_BOND= 3.1434 SC_ANGLE= 2.9444 SC_DIHED = 3.9001 - SC_14NB= 0.5199 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 295.42 PRESS = 0.0 - Etot = -15544.8304 EKtot = 3486.8423 EPtot = -19031.6727 - BOND = 31.0990 ANGLE = 19.4545 DIHED = 23.4713 - 1-4 NB = 13.0249 1-4 EEL = -641.1751 VDWAALS = 2881.5307 - EELEC = -21359.0780 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59659.3850 - Density = 0.9950 - DV/DL = -9.4164 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 295.46 PRESS = 0.0 - Etot = -15538.1720 EKtot = 3493.5007 EPtot = -19031.6727 - BOND = 31.0990 ANGLE = 19.4545 DIHED = 23.4713 - 1-4 NB = 13.0249 1-4 EEL = -641.1751 VDWAALS = 2881.5307 - EELEC = -21359.0780 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59659.3850 - Density = 0.9962 - DV/DL = -9.4164 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 357.61 - SC_Etot= 7.4616 SC_EKtot= 7.4616 SC_EPtot = 0.0000 - SC_BOND= 1.6375 SC_ANGLE= 3.8177 SC_DIHED = 4.3646 - SC_14NB= 0.1197 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 302.70 PRESS = 0.0 - Etot = -15487.5669 EKtot = 3572.7622 EPtot = -19060.3291 - BOND = 31.6884 ANGLE = 20.7781 DIHED = 20.3896 - 1-4 NB = 18.7998 1-4 EEL = -648.0183 VDWAALS = 2782.4952 - EELEC = -21286.4618 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60213.6128 - Density = 0.9858 - DV/DL = -0.6327 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 302.83 PRESS = 0.0 - Etot = -15479.7187 EKtot = 3580.6104 EPtot = -19060.3291 - BOND = 31.6884 ANGLE = 20.7781 DIHED = 20.3896 - 1-4 NB = 18.7998 1-4 EEL = -648.0183 VDWAALS = 2782.4952 - EELEC = -21286.4618 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60213.6128 - Density = 0.9870 - DV/DL = -0.6327 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 417.50 - SC_Etot= 8.7113 SC_EKtot= 8.7113 SC_EPtot = 0.0000 - SC_BOND= 4.6617 SC_ANGLE= 1.7036 SC_DIHED = 5.0932 - SC_14NB= 1.0225 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 297.10 PRESS = 0.0 - Etot = -15431.3545 EKtot = 3506.6145 EPtot = -18937.9691 - BOND = 25.0940 ANGLE = 18.7470 DIHED = 23.3266 - 1-4 NB = 12.9559 1-4 EEL = -632.3288 VDWAALS = 2789.4448 - EELEC = -21175.2086 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60697.9243 - Density = 0.9780 - DV/DL = -19.0862 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 297.10 PRESS = 0.0 - Etot = -15425.0679 EKtot = 3512.9011 EPtot = -18937.9691 - BOND = 25.0940 ANGLE = 18.7470 DIHED = 23.3266 - 1-4 NB = 12.9559 1-4 EEL = -632.3288 VDWAALS = 2789.4448 - EELEC = -21175.2086 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60697.9243 - Density = 0.9792 - DV/DL = -19.0862 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 389.57 - SC_Etot= 8.1285 SC_EKtot= 8.1285 SC_EPtot = 0.0000 - SC_BOND= 1.7090 SC_ANGLE= 2.2077 SC_DIHED = 3.3220 - SC_14NB= 0.7363 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 299.63 PRESS = 0.0 - Etot = -15431.8475 EKtot = 3536.5513 EPtot = -18968.3988 - BOND = 26.2326 ANGLE = 18.7369 DIHED = 16.1546 - 1-4 NB = 16.7346 1-4 EEL = -636.7723 VDWAALS = 2718.2863 - EELEC = -21127.7714 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60768.3366 - Density = 0.9768 - DV/DL = -10.6651 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 299.63 PRESS = 0.0 - Etot = -15425.6461 EKtot = 3542.7527 EPtot = -18968.3988 - BOND = 26.2326 ANGLE = 18.7369 DIHED = 16.1546 - 1-4 NB = 16.7346 1-4 EEL = -636.7723 VDWAALS = 2718.2863 - EELEC = -21127.7714 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60768.3366 - Density = 0.9780 - DV/DL = -10.6651 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 316.71 - SC_Etot= 6.6082 SC_EKtot= 6.6082 SC_EPtot = 0.0000 - SC_BOND= 4.1555 SC_ANGLE= 2.0007 SC_DIHED = 3.8476 - SC_14NB= 0.6001 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 302.98 PRESS = 0.0 - Etot = -15403.5210 EKtot = 3576.0972 EPtot = -18979.6182 - BOND = 31.4355 ANGLE = 15.7071 DIHED = 14.9921 - 1-4 NB = 15.5920 1-4 EEL = -639.2938 VDWAALS = 2776.0474 - EELEC = -21194.0985 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59754.1989 - Density = 0.9934 - DV/DL = -18.2312 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 303.01 PRESS = 0.0 - Etot = -15396.9341 EKtot = 3582.6841 EPtot = -18979.6182 - BOND = 31.4355 ANGLE = 15.7071 DIHED = 14.9921 - 1-4 NB = 15.5920 1-4 EEL = -639.2938 VDWAALS = 2776.0474 - EELEC = -21194.0985 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59754.1989 - Density = 0.9946 - DV/DL = -18.2312 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 424.34 - SC_Etot= 8.8541 SC_EKtot= 8.8541 SC_EPtot = 0.0000 - SC_BOND= 3.1710 SC_ANGLE= 1.5952 SC_DIHED = 3.9430 - SC_14NB= 0.3874 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 300.94 PRESS = 0.0 - Etot = -15560.5148 EKtot = 3551.9858 EPtot = -19112.5006 - BOND = 31.5389 ANGLE = 21.1247 DIHED = 18.6405 - 1-4 NB = 14.0618 1-4 EEL = -640.6692 VDWAALS = 2789.0372 - EELEC = -21346.2345 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59668.3674 - Density = 0.9948 - DV/DL = -25.4167 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 301.02 PRESS = 0.0 - Etot = -15553.3072 EKtot = 3559.1934 EPtot = -19112.5006 - BOND = 31.5389 ANGLE = 21.1247 DIHED = 18.6405 - 1-4 NB = 14.0618 1-4 EEL = -640.6692 VDWAALS = 2789.0372 - EELEC = -21346.2345 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59668.3674 - Density = 0.9961 - DV/DL = -25.4167 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 355.74 - SC_Etot= 7.4228 SC_EKtot= 7.4228 SC_EPtot = 0.0000 - SC_BOND= 5.1275 SC_ANGLE= 2.2608 SC_DIHED = 3.4815 - SC_14NB= 0.3328 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 301.92 PRESS = 0.0 - Etot = -15488.6691 EKtot = 3563.5425 EPtot = -19052.2116 - BOND = 30.6117 ANGLE = 17.4555 DIHED = 19.3453 - 1-4 NB = 16.8840 1-4 EEL = -639.5581 VDWAALS = 2810.9640 - EELEC = -21307.9140 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59642.9330 - Density = 0.9953 - DV/DL = -19.1818 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 301.68 PRESS = 0.0 - Etot = -15485.2301 EKtot = 3566.9814 EPtot = -19052.2116 - BOND = 30.6117 ANGLE = 17.4555 DIHED = 19.3453 - 1-4 NB = 16.8840 1-4 EEL = -639.5581 VDWAALS = 2810.9640 - EELEC = -21307.9140 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59642.9330 - Density = 0.9965 - DV/DL = -19.1818 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 260.09 - SC_Etot= 5.4268 SC_EKtot= 5.4268 SC_EPtot = 0.0000 - SC_BOND= 3.1496 SC_ANGLE= 1.9326 SC_DIHED = 5.7335 - SC_14NB= 0.1900 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 304.91 PRESS = 0.0 - Etot = -15575.2025 EKtot = 3598.7725 EPtot = -19173.9749 - BOND = 30.3285 ANGLE = 20.3926 DIHED = 15.6144 - 1-4 NB = 18.3623 1-4 EEL = -640.3740 VDWAALS = 2833.5588 - EELEC = -21451.8576 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59551.0127 - Density = 0.9968 - DV/DL = -21.2252 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 304.65 PRESS = 0.0 - Etot = -15571.9039 EKtot = 3602.0710 EPtot = -19173.9749 - BOND = 30.3285 ANGLE = 20.3926 DIHED = 15.6144 - 1-4 NB = 18.3623 1-4 EEL = -640.3740 VDWAALS = 2833.5588 - EELEC = -21451.8576 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59551.0127 - Density = 0.9980 - DV/DL = -21.2252 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 191.66 - SC_Etot= 3.9990 SC_EKtot= 3.9990 SC_EPtot = 0.0000 - SC_BOND= 2.3839 SC_ANGLE= 4.0199 SC_DIHED = 2.9716 - SC_14NB= 0.6979 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 303.15 PRESS = 0.0 - Etot = -15477.4516 EKtot = 3578.0425 EPtot = -19055.4940 - BOND = 35.1784 ANGLE = 22.9692 DIHED = 22.4776 - 1-4 NB = 16.4114 1-4 EEL = -641.0357 VDWAALS = 2927.0343 - EELEC = -21438.5291 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59343.8619 - Density = 1.0003 - DV/DL = -28.0117 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 303.14 PRESS = 0.0 - Etot = -15471.2260 EKtot = 3584.2681 EPtot = -19055.4940 - BOND = 35.1784 ANGLE = 22.9692 DIHED = 22.4776 - 1-4 NB = 16.4114 1-4 EEL = -641.0357 VDWAALS = 2927.0343 - EELEC = -21438.5291 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59343.8619 - Density = 1.0015 - DV/DL = -28.0117 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 299.13 - SC_Etot= 6.2414 SC_EKtot= 6.2414 SC_EPtot = 0.0000 - SC_BOND= 2.7508 SC_ANGLE= 3.3930 SC_DIHED = 3.4998 - SC_14NB= 0.5094 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 290.94 PRESS = 0.0 - Etot = -15701.7664 EKtot = 3433.9209 EPtot = -19135.6873 - BOND = 26.5557 ANGLE = 17.4971 DIHED = 19.9850 - 1-4 NB = 14.7524 1-4 EEL = -639.1779 VDWAALS = 2811.1830 - EELEC = -21386.4826 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60042.5554 - Density = 0.9886 - DV/DL = -20.9918 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 291.10 PRESS = 0.0 - Etot = -15693.7420 EKtot = 3441.9453 EPtot = -19135.6873 - BOND = 26.5557 ANGLE = 17.4971 DIHED = 19.9850 - 1-4 NB = 14.7524 1-4 EEL = -639.1779 VDWAALS = 2811.1830 - EELEC = -21386.4826 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60042.5554 - Density = 0.9898 - DV/DL = -20.9918 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 388.65 - SC_Etot= 8.1094 SC_EKtot= 8.1094 SC_EPtot = 0.0000 - SC_BOND= 2.0003 SC_ANGLE= 3.7614 SC_DIHED = 9.0105 - SC_14NB= 0.4828 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 301.35 PRESS = 0.0 - Etot = -15514.7966 EKtot = 3556.8572 EPtot = -19071.6538 - BOND = 23.7972 ANGLE = 19.4224 DIHED = 15.0014 - 1-4 NB = 14.1362 1-4 EEL = -638.0575 VDWAALS = 2888.2470 - EELEC = -21394.2005 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59585.5461 - Density = 0.9962 - DV/DL = -24.4287 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 301.67 PRESS = 0.0 - Etot = -15504.8183 EKtot = 3566.8354 EPtot = -19071.6538 - BOND = 23.7972 ANGLE = 19.4224 DIHED = 15.0014 - 1-4 NB = 14.1362 1-4 EEL = -638.0575 VDWAALS = 2888.2470 - EELEC = -21394.2005 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59585.5461 - Density = 0.9974 - DV/DL = -24.4287 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 504.78 - SC_Etot= 10.5325 SC_EKtot= 10.5325 SC_EPtot = 0.0000 - SC_BOND= 2.3785 SC_ANGLE= 1.0357 SC_DIHED = 6.5729 - SC_14NB= 0.6688 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 300.43 PRESS = 0.0 - Etot = -15511.6881 EKtot = 3545.9402 EPtot = -19057.6283 - BOND = 27.7070 ANGLE = 19.0884 DIHED = 13.7763 - 1-4 NB = 16.5459 1-4 EEL = -644.8655 VDWAALS = 2668.6865 - EELEC = -21158.5669 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59709.1861 - Density = 0.9941 - DV/DL = -10.6718 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 300.38 PRESS = 0.0 - Etot = -15506.0318 EKtot = 3551.5964 EPtot = -19057.6283 - BOND = 27.7070 ANGLE = 19.0884 DIHED = 13.7763 - 1-4 NB = 16.5459 1-4 EEL = -644.8655 VDWAALS = 2668.6865 - EELEC = -21158.5669 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59709.1861 - Density = 0.9954 - DV/DL = -10.6718 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 276.12 - SC_Etot= 5.7613 SC_EKtot= 5.7613 SC_EPtot = 0.0000 - SC_BOND= 2.0084 SC_ANGLE= 3.5069 SC_DIHED = 3.4047 - SC_14NB= 0.3465 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 298.14 PRESS = 0.0 - Etot = -15410.5397 EKtot = 3518.9392 EPtot = -18929.4789 - BOND = 28.1624 ANGLE = 19.5223 DIHED = 18.8006 - 1-4 NB = 13.6558 1-4 EEL = -634.1334 VDWAALS = 2725.7096 - EELEC = -21101.1963 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60358.9673 - Density = 0.9834 - DV/DL = -25.2198 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 298.37 PRESS = 0.0 - Etot = -15401.5759 EKtot = 3527.9031 EPtot = -18929.4789 - BOND = 28.1624 ANGLE = 19.5223 DIHED = 18.8006 - 1-4 NB = 13.6558 1-4 EEL = -634.1334 VDWAALS = 2725.7096 - EELEC = -21101.1963 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60358.9673 - Density = 0.9847 - DV/DL = -25.2198 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 443.39 - SC_Etot= 9.2515 SC_EKtot= 9.2515 SC_EPtot = 0.0000 - SC_BOND= 3.9087 SC_ANGLE= 3.7850 SC_DIHED = 5.2717 - SC_14NB= 0.3395 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 295.03 PRESS = 0.0 - Etot = -15510.4512 EKtot = 3482.2454 EPtot = -18992.6966 - BOND = 22.6684 ANGLE = 24.3319 DIHED = 13.6607 - 1-4 NB = 15.3096 1-4 EEL = -635.5757 VDWAALS = 2845.3065 - EELEC = -21278.3980 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60385.8420 - Density = 0.9830 - DV/DL = -27.7273 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 294.80 PRESS = 0.0 - Etot = -15507.0386 EKtot = 3485.6580 EPtot = -18992.6966 - BOND = 22.6684 ANGLE = 24.3319 DIHED = 13.6607 - 1-4 NB = 15.3096 1-4 EEL = -635.5757 VDWAALS = 2845.3065 - EELEC = -21278.3980 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60385.8420 - Density = 0.9842 - DV/DL = -27.7273 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 272.48 - SC_Etot= 5.6855 SC_EKtot= 5.6855 SC_EPtot = 0.0000 - SC_BOND= 5.2232 SC_ANGLE= 2.5357 SC_DIHED = 7.9897 - SC_14NB= 0.9792 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 295.97 PRESS = 0.0 - Etot = -15372.4554 EKtot = 3493.3347 EPtot = -18865.7901 - BOND = 27.9579 ANGLE = 19.5496 DIHED = 17.0898 - 1-4 NB = 16.6720 1-4 EEL = -643.1896 VDWAALS = 2777.1104 - EELEC = -21080.9802 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60028.3689 - Density = 0.9889 - DV/DL = -14.1170 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 295.90 PRESS = 0.0 - Etot = -15367.1602 EKtot = 3498.6299 EPtot = -18865.7901 - BOND = 27.9579 ANGLE = 19.5496 DIHED = 17.0898 - 1-4 NB = 16.6720 1-4 EEL = -643.1896 VDWAALS = 2777.1104 - EELEC = -21080.9802 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60028.3689 - Density = 0.9901 - DV/DL = -14.1170 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 285.78 - SC_Etot= 5.9630 SC_EKtot= 5.9630 SC_EPtot = 0.0000 - SC_BOND= 1.4275 SC_ANGLE= 3.0821 SC_DIHED = 3.4654 - SC_14NB= 0.6419 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 297.15 PRESS = 0.0 - Etot = -15368.2646 EKtot = 3507.2107 EPtot = -18875.4753 - BOND = 23.2059 ANGLE = 21.4068 DIHED = 10.9994 - 1-4 NB = 15.8379 1-4 EEL = -637.1315 VDWAALS = 2800.6413 - EELEC = -21110.4350 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60029.2884 - Density = 0.9888 - DV/DL = -21.7346 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 297.06 PRESS = 0.0 - Etot = -15363.1337 EKtot = 3512.3416 EPtot = -18875.4753 - BOND = 23.2059 ANGLE = 21.4068 DIHED = 10.9994 - 1-4 NB = 15.8379 1-4 EEL = -637.1315 VDWAALS = 2800.6413 - EELEC = -21110.4350 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60029.2884 - Density = 0.9901 - DV/DL = -21.7346 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 271.28 - SC_Etot= 5.6603 SC_EKtot= 5.6603 SC_EPtot = 0.0000 - SC_BOND= 1.5344 SC_ANGLE= 2.7586 SC_DIHED = 3.3988 - SC_14NB= 0.6404 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 293.14 PRESS = 0.0 - Etot = -15565.3781 EKtot = 3459.9666 EPtot = -19025.3446 - BOND = 24.5314 ANGLE = 19.0089 DIHED = 14.7183 - 1-4 NB = 14.7748 1-4 EEL = -639.8553 VDWAALS = 2814.9685 - EELEC = -21273.4913 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59749.4167 - Density = 0.9935 - DV/DL = -27.9973 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 293.06 PRESS = 0.0 - Etot = -15560.2858 EKtot = 3465.0588 EPtot = -19025.3446 - BOND = 24.5314 ANGLE = 19.0089 DIHED = 14.7183 - 1-4 NB = 14.7748 1-4 EEL = -639.8553 VDWAALS = 2814.9685 - EELEC = -21273.4913 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59749.4167 - Density = 0.9947 - DV/DL = -27.9973 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 249.63 - SC_Etot= 5.2087 SC_EKtot= 5.2087 SC_EPtot = 0.0000 - SC_BOND= 1.1503 SC_ANGLE= 2.9270 SC_DIHED = 4.0709 - SC_14NB= 0.5187 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 291.61 PRESS = 0.0 - Etot = -15635.6345 EKtot = 3441.8447 EPtot = -19077.4792 - BOND = 30.8554 ANGLE = 26.0866 DIHED = 15.0343 - 1-4 NB = 12.8963 1-4 EEL = -637.9053 VDWAALS = 2740.9342 - EELEC = -21265.3807 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59609.3425 - Density = 0.9958 - DV/DL = -6.3057 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 291.27 PRESS = 0.0 - Etot = -15633.6220 EKtot = 3443.8572 EPtot = -19077.4792 - BOND = 30.8554 ANGLE = 26.0866 DIHED = 15.0343 - 1-4 NB = 12.8963 1-4 EEL = -637.9053 VDWAALS = 2740.9342 - EELEC = -21265.3807 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59609.3425 - Density = 0.9970 - DV/DL = -6.3057 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 141.16 - SC_Etot= 2.9454 SC_EKtot= 2.9454 SC_EPtot = 0.0000 - SC_BOND= 1.5868 SC_ANGLE= 5.1020 SC_DIHED = 3.1330 - SC_14NB= 0.3093 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 301.20 PRESS = 0.0 - Etot = -15520.0001 EKtot = 3555.0757 EPtot = -19075.0758 - BOND = 27.3111 ANGLE = 18.9327 DIHED = 19.7060 - 1-4 NB = 16.7231 1-4 EEL = -643.4107 VDWAALS = 2842.9901 - EELEC = -21357.3281 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59173.9801 - Density = 1.0031 - DV/DL = -25.3576 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 301.39 PRESS = 0.0 - Etot = -15511.5036 EKtot = 3563.5723 EPtot = -19075.0758 - BOND = 27.3111 ANGLE = 18.9327 DIHED = 19.7060 - 1-4 NB = 16.7231 1-4 EEL = -643.4107 VDWAALS = 2842.9901 - EELEC = -21357.3281 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59173.9801 - Density = 1.0044 - DV/DL = -25.3576 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 410.47 - SC_Etot= 8.5646 SC_EKtot= 8.5646 SC_EPtot = 0.0000 - SC_BOND= 4.2322 SC_ANGLE= 2.2867 SC_DIHED = 4.9932 - SC_14NB= 0.5184 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 294.93 PRESS = 0.0 - Etot = -15449.8277 EKtot = 3481.0132 EPtot = -18930.8408 - BOND = 27.3738 ANGLE = 18.8656 DIHED = 22.1510 - 1-4 NB = 15.8513 1-4 EEL = -650.5935 VDWAALS = 2755.3076 - EELEC = -21119.7967 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59684.7814 - Density = 0.9946 - DV/DL = -18.2236 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 294.58 PRESS = 0.0 - Etot = -15447.8013 EKtot = 3483.0396 EPtot = -18930.8408 - BOND = 27.3738 ANGLE = 18.8656 DIHED = 22.1510 - 1-4 NB = 15.8513 1-4 EEL = -650.5935 VDWAALS = 2755.3076 - EELEC = -21119.7967 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59684.7814 - Density = 0.9958 - DV/DL = -18.2236 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 211.75 - SC_Etot= 4.4182 SC_EKtot= 4.4182 SC_EPtot = 0.0000 - SC_BOND= 2.7310 SC_ANGLE= 3.5470 SC_DIHED = 3.9228 - SC_14NB= 0.5545 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 302.48 PRESS = 0.0 - Etot = -15403.0216 EKtot = 3570.1111 EPtot = -18973.1327 - BOND = 28.9931 ANGLE = 19.5796 DIHED = 21.0969 - 1-4 NB = 15.9015 1-4 EEL = -640.8274 VDWAALS = 2733.3362 - EELEC = -21151.2126 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60075.7697 - Density = 0.9881 - DV/DL = -23.1777 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 302.54 PRESS = 0.0 - Etot = -15395.9369 EKtot = 3577.1958 EPtot = -18973.1327 - BOND = 28.9931 ANGLE = 19.5796 DIHED = 21.0969 - 1-4 NB = 15.9015 1-4 EEL = -640.8274 VDWAALS = 2733.3362 - EELEC = -21151.2126 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60075.7697 - Density = 0.9893 - DV/DL = -23.1777 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 345.04 - SC_Etot= 7.1994 SC_EKtot= 7.1994 SC_EPtot = 0.0000 - SC_BOND= 0.8137 SC_ANGLE= 1.8277 SC_DIHED = 3.9286 - SC_14NB= 0.5606 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 295.20 PRESS = 0.0 - Etot = -15408.4534 EKtot = 3484.1833 EPtot = -18892.6367 - BOND = 32.5308 ANGLE = 19.5777 DIHED = 17.5376 - 1-4 NB = 14.7653 1-4 EEL = -636.2474 VDWAALS = 2756.0147 - EELEC = -21096.8155 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60304.4953 - Density = 0.9843 - DV/DL = -7.2411 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 295.23 PRESS = 0.0 - Etot = -15401.8423 EKtot = 3490.7944 EPtot = -18892.6367 - BOND = 32.5308 ANGLE = 19.5777 DIHED = 17.5376 - 1-4 NB = 14.7653 1-4 EEL = -636.2474 VDWAALS = 2756.0147 - EELEC = -21096.8155 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60304.4953 - Density = 0.9855 - DV/DL = -7.2411 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 323.40 - SC_Etot= 6.7479 SC_EKtot= 6.7479 SC_EPtot = 0.0000 - SC_BOND= 4.8037 SC_ANGLE= 1.9855 SC_DIHED = 3.5666 - SC_14NB= 0.2460 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 296.03 PRESS = 0.0 - Etot = -15482.8373 EKtot = 3493.9797 EPtot = -18976.8170 - BOND = 22.8985 ANGLE = 17.7150 DIHED = 18.2809 - 1-4 NB = 16.7996 1-4 EEL = -641.3918 VDWAALS = 2822.9373 - EELEC = -21234.0564 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59981.1640 - Density = 0.9896 - DV/DL = -29.7656 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 295.90 PRESS = 0.0 - Etot = -15478.1972 EKtot = 3498.6199 EPtot = -18976.8170 - BOND = 22.8985 ANGLE = 17.7150 DIHED = 18.2809 - 1-4 NB = 16.7996 1-4 EEL = -641.3918 VDWAALS = 2822.9373 - EELEC = -21234.0564 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59981.1640 - Density = 0.9909 - DV/DL = -29.7656 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 240.73 - SC_Etot= 5.0229 SC_EKtot= 5.0229 SC_EPtot = 0.0000 - SC_BOND= 2.5575 SC_ANGLE= 5.0750 SC_DIHED = 4.3284 - SC_14NB= 0.4253 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 299.09 PRESS = 0.0 - Etot = -15514.8805 EKtot = 3530.1611 EPtot = -19045.0417 - BOND = 28.7173 ANGLE = 15.1841 DIHED = 11.6404 - 1-4 NB = 15.0134 1-4 EEL = -637.5099 VDWAALS = 2888.5239 - EELEC = -21366.6109 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61095.6983 - Density = 0.9716 - DV/DL = -5.2486 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 298.89 PRESS = 0.0 - Etot = -15511.0006 EKtot = 3534.0410 EPtot = -19045.0417 - BOND = 28.7173 ANGLE = 15.1841 DIHED = 11.6404 - 1-4 NB = 15.0134 1-4 EEL = -637.5099 VDWAALS = 2888.5239 - EELEC = -21366.6109 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61095.6983 - Density = 0.9728 - DV/DL = -5.2486 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 196.54 - SC_Etot= 4.1009 SC_EKtot= 4.1009 SC_EPtot = 0.0000 - SC_BOND= 0.4560 SC_ANGLE= 3.2072 SC_DIHED = 3.2058 - SC_14NB= 0.5887 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 300.22 PRESS = 0.0 - Etot = -15414.1652 EKtot = 3543.5029 EPtot = -18957.6681 - BOND = 35.1294 ANGLE = 16.6879 DIHED = 15.7694 - 1-4 NB = 15.6816 1-4 EEL = -638.3383 VDWAALS = 2737.0313 - EELEC = -21139.6294 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60242.1962 - Density = 0.9854 - DV/DL = -29.2266 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 300.09 PRESS = 0.0 - Etot = -15409.4567 EKtot = 3548.2114 EPtot = -18957.6681 - BOND = 35.1294 ANGLE = 16.6879 DIHED = 15.7694 - 1-4 NB = 15.6816 1-4 EEL = -638.3383 VDWAALS = 2737.0313 - EELEC = -21139.6294 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60242.1962 - Density = 0.9866 - DV/DL = -29.2266 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 265.69 - SC_Etot= 5.5437 SC_EKtot= 5.5437 SC_EPtot = 0.0000 - SC_BOND= 0.7001 SC_ANGLE= 4.2310 SC_DIHED = 3.7207 - SC_14NB= 0.2399 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 297.23 PRESS = 0.0 - Etot = -15556.4055 EKtot = 3508.1681 EPtot = -19064.5736 - BOND = 28.9727 ANGLE = 19.8043 DIHED = 17.0052 - 1-4 NB = 15.3559 1-4 EEL = -640.1247 VDWAALS = 2803.5732 - EELEC = -21309.1602 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.1919 - Density = 0.9894 - DV/DL = -19.0116 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.33 PRESS = 0.0 - Etot = 404.7772 EKtot = 121.8770 EPtot = 292.9000 - BOND = 3.9770 ANGLE = 3.4491 DIHED = 3.3964 - 1-4 NB = 1.4292 1-4 EEL = 4.1889 VDWAALS = 146.5282 - EELEC = 427.6275 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 418.5447 - Density = 0.0069 - DV/DL = 8.1101 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 297.18 PRESS = 0.0 - Etot = -15550.7285 EKtot = 3513.8452 EPtot = -19064.5736 - BOND = 28.9727 ANGLE = 19.8043 DIHED = 17.0052 - 1-4 NB = 15.3559 1-4 EEL = -640.1247 VDWAALS = 2803.5732 - EELEC = -21309.1602 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.1919 - Density = 0.9906 - DV/DL = -19.0116 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 307.50 - SC_Etot= 17.2159 SC_EKtot= 6.4161 SC_EPtot = 10.7998 - SC_BOND= 2.8826 SC_ANGLE= 3.1539 SC_DIHED = 4.2639 - SC_14NB= 0.6087 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.33 PRESS = 0.0 - Etot = 404.9888 EKtot = 122.0960 EPtot = 292.9000 - BOND = 3.9770 ANGLE = 3.4491 DIHED = 3.3964 - 1-4 NB = 1.4292 1-4 EEL = 4.1889 VDWAALS = 146.5282 - EELEC = 427.6275 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 418.5447 - Density = 0.0069 - DV/DL = 8.1101 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 94.82 - SC_Etot= 3.2563 SC_EKtot= 1.9785 SC_EPtot = 2.6028 - SC_BOND= 1.5974 SC_ANGLE= 1.3823 SC_DIHED = 1.1613 - SC_14NB= 0.2961 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.33 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -18.8257 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3362 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -18.8257 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 295.08 PRESS = 0.0 - Etot = -15547.3421 EKtot = 3482.8123 EPtot = -19030.1544 - BOND = 27.8468 ANGLE = 13.3898 DIHED = 13.9287 - 1-4 NB = 16.1354 1-4 EEL = -641.1650 VDWAALS = 2826.5075 - EELEC = -21286.7975 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59936.4876 - Density = 0.9904 - DV/DL = -17.8701 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 295.12 PRESS = 0.0 - Etot = -15540.6659 EKtot = 3489.4885 EPtot = -19030.1544 - BOND = 27.8468 ANGLE = 13.3898 DIHED = 13.9287 - 1-4 NB = 16.1354 1-4 EEL = -641.1650 VDWAALS = 2826.5075 - EELEC = -21286.7975 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59936.4876 - Density = 0.9916 - DV/DL = -17.8701 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 389.94 - SC_Etot= 8.1363 SC_EKtot= 8.1363 SC_EPtot = 0.0000 - SC_BOND= 5.4268 SC_ANGLE= 2.0124 SC_DIHED = 3.6908 - SC_14NB= 0.3267 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 289.06 PRESS = 0.0 - Etot = -15618.2795 EKtot = 3411.7065 EPtot = -19029.9860 - BOND = 32.1625 ANGLE = 20.6618 DIHED = 15.1936 - 1-4 NB = 15.7388 1-4 EEL = -642.2030 VDWAALS = 2686.2966 - EELEC = -21157.8364 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59774.5363 - Density = 0.9931 - DV/DL = -19.7216 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 289.06 PRESS = 0.0 - Etot = -15612.2295 EKtot = 3417.7566 EPtot = -19029.9860 - BOND = 32.1625 ANGLE = 20.6618 DIHED = 15.1936 - 1-4 NB = 15.7388 1-4 EEL = -642.2030 VDWAALS = 2686.2966 - EELEC = -21157.8364 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59774.5363 - Density = 0.9943 - DV/DL = -19.7216 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 378.49 - SC_Etot= 7.8974 SC_EKtot= 7.8974 SC_EPtot = 0.0000 - SC_BOND= 3.1403 SC_ANGLE= 2.2409 SC_DIHED = 5.6032 - SC_14NB= 0.5308 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 298.73 PRESS = 0.0 - Etot = -15619.7065 EKtot = 3525.8784 EPtot = -19145.5850 - BOND = 26.1345 ANGLE = 12.8670 DIHED = 19.6709 - 1-4 NB = 16.0892 1-4 EEL = -641.4907 VDWAALS = 2842.3131 - EELEC = -21421.1688 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59592.3007 - Density = 0.9961 - DV/DL = -14.8050 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 298.65 PRESS = 0.0 - Etot = -15614.4585 EKtot = 3531.1265 EPtot = -19145.5850 - BOND = 26.1345 ANGLE = 12.8670 DIHED = 19.6709 - 1-4 NB = 16.0892 1-4 EEL = -641.4907 VDWAALS = 2842.3131 - EELEC = -21421.1688 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59592.3007 - Density = 0.9973 - DV/DL = -14.8050 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 294.02 - SC_Etot= 6.1350 SC_EKtot= 6.1350 SC_EPtot = 0.0000 - SC_BOND= 3.8875 SC_ANGLE= 2.5503 SC_DIHED = 5.7445 - SC_14NB= 0.5521 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 294.26 PRESS = 0.0 - Etot = -15663.6770 EKtot = 3473.1328 EPtot = -19136.8098 - BOND = 31.6802 ANGLE = 17.0539 DIHED = 13.9129 - 1-4 NB = 13.3752 1-4 EEL = -637.4464 VDWAALS = 2723.2256 - EELEC = -21298.6112 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59882.1403 - Density = 0.9913 - DV/DL = -26.4881 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 294.02 PRESS = 0.0 - Etot = -15660.3433 EKtot = 3476.4666 EPtot = -19136.8098 - BOND = 31.6802 ANGLE = 17.0539 DIHED = 13.9129 - 1-4 NB = 13.3752 1-4 EEL = -637.4464 VDWAALS = 2723.2256 - EELEC = -21298.6112 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59882.1403 - Density = 0.9925 - DV/DL = -26.4881 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 167.39 - SC_Etot= 3.4927 SC_EKtot= 3.4927 SC_EPtot = 0.0000 - SC_BOND= 2.8379 SC_ANGLE= 2.7784 SC_DIHED = 3.3472 - SC_14NB= 1.0983 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 298.27 PRESS = 0.0 - Etot = -15508.2260 EKtot = 3520.4177 EPtot = -19028.6437 - BOND = 28.3531 ANGLE = 26.5675 DIHED = 17.5125 - 1-4 NB = 16.3712 1-4 EEL = -637.6695 VDWAALS = 2769.1445 - EELEC = -21248.9230 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59912.3266 - Density = 0.9908 - DV/DL = -27.2021 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 298.26 PRESS = 0.0 - Etot = -15502.0392 EKtot = 3526.6045 EPtot = -19028.6437 - BOND = 28.3531 ANGLE = 26.5675 DIHED = 17.5125 - 1-4 NB = 16.3712 1-4 EEL = -637.6695 VDWAALS = 2769.1445 - EELEC = -21248.9230 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59912.3266 - Density = 0.9920 - DV/DL = -27.2021 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 352.07 - SC_Etot= 7.3462 SC_EKtot= 7.3462 SC_EPtot = 0.0000 - SC_BOND= 1.3899 SC_ANGLE= 2.3658 SC_DIHED = 6.2697 - SC_14NB= 0.8666 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 297.05 PRESS = 0.0 - Etot = -15563.0007 EKtot = 3506.0593 EPtot = -19069.0601 - BOND = 29.5814 ANGLE = 26.4555 DIHED = 22.9304 - 1-4 NB = 14.8861 1-4 EEL = -641.2369 VDWAALS = 2776.0080 - EELEC = -21297.6847 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59890.9803 - Density = 0.9911 - DV/DL = -4.5846 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 297.00 PRESS = 0.0 - Etot = -15557.3650 EKtot = 3511.6951 EPtot = -19069.0601 - BOND = 29.5814 ANGLE = 26.4555 DIHED = 22.9304 - 1-4 NB = 14.8861 1-4 EEL = -641.2369 VDWAALS = 2776.0080 - EELEC = -21297.6847 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59890.9803 - Density = 0.9924 - DV/DL = -4.5846 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 320.47 - SC_Etot= 6.6868 SC_EKtot= 6.6868 SC_EPtot = 0.0000 - SC_BOND= 5.6509 SC_ANGLE= 2.1123 SC_DIHED = 4.2964 - SC_14NB= 0.3548 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 301.44 PRESS = 0.0 - Etot = -15438.9243 EKtot = 3557.8386 EPtot = -18996.7629 - BOND = 26.8659 ANGLE = 16.3543 DIHED = 15.1048 - 1-4 NB = 15.6318 1-4 EEL = -640.1976 VDWAALS = 2743.6182 - EELEC = -21174.1404 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60688.9483 - Density = 0.9781 - DV/DL = -10.3512 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 301.46 PRESS = 0.0 - Etot = -15432.3486 EKtot = 3564.4143 EPtot = -18996.7629 - BOND = 26.8659 ANGLE = 16.3543 DIHED = 15.1048 - 1-4 NB = 15.6318 1-4 EEL = -640.1976 VDWAALS = 2743.6182 - EELEC = -21174.1404 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60688.9483 - Density = 0.9793 - DV/DL = -10.3512 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 353.12 - SC_Etot= 7.3680 SC_EKtot= 7.3680 SC_EPtot = 0.0000 - SC_BOND= 1.7074 SC_ANGLE= 1.8337 SC_DIHED = 3.9865 - SC_14NB= 0.7249 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 296.77 PRESS = 0.0 - Etot = -15602.0193 EKtot = 3502.7852 EPtot = -19104.8045 - BOND = 24.3646 ANGLE = 18.0356 DIHED = 14.9968 - 1-4 NB = 18.5588 1-4 EEL = -637.8671 VDWAALS = 2919.2599 - EELEC = -21462.1531 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60308.0145 - Density = 0.9843 - DV/DL = -27.7238 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 296.77 PRESS = 0.0 - Etot = -15595.8074 EKtot = 3508.9971 EPtot = -19104.8045 - BOND = 24.3646 ANGLE = 18.0356 DIHED = 14.9968 - 1-4 NB = 18.5588 1-4 EEL = -637.8671 VDWAALS = 2919.2599 - EELEC = -21462.1531 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60308.0145 - Density = 0.9855 - DV/DL = -27.7238 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 310.56 - SC_Etot= 6.4800 SC_EKtot= 6.4800 SC_EPtot = 0.0000 - SC_BOND= 2.3162 SC_ANGLE= 1.2210 SC_DIHED = 3.1268 - SC_14NB= 0.6338 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 295.27 PRESS = 0.0 - Etot = -15493.8302 EKtot = 3485.0034 EPtot = -18978.8336 - BOND = 26.7738 ANGLE = 21.8180 DIHED = 19.5581 - 1-4 NB = 15.5782 1-4 EEL = -639.6996 VDWAALS = 2811.5974 - EELEC = -21234.4595 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.2896 - Density = 0.9849 - DV/DL = -28.2098 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 295.24 PRESS = 0.0 - Etot = -15487.9484 EKtot = 3490.8853 EPtot = -18978.8336 - BOND = 26.7738 ANGLE = 21.8180 DIHED = 19.5581 - 1-4 NB = 15.5782 1-4 EEL = -639.6996 VDWAALS = 2811.5974 - EELEC = -21234.4595 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.2896 - Density = 0.9861 - DV/DL = -28.2098 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 320.09 - SC_Etot= 6.6789 SC_EKtot= 6.6789 SC_EPtot = 0.0000 - SC_BOND= 2.3868 SC_ANGLE= 2.3624 SC_DIHED = 3.6684 - SC_14NB= 0.4900 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 294.70 PRESS = 0.0 - Etot = -15426.3656 EKtot = 3478.3154 EPtot = -18904.6810 - BOND = 31.5159 ANGLE = 24.5999 DIHED = 11.4601 - 1-4 NB = 17.8009 1-4 EEL = -643.3028 VDWAALS = 2628.4332 - EELEC = -20975.1883 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60729.0082 - Density = 0.9775 - DV/DL = -25.2393 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 294.69 PRESS = 0.0 - Etot = -15420.3275 EKtot = 3484.3535 EPtot = -18904.6810 - BOND = 31.5159 ANGLE = 24.5999 DIHED = 11.4601 - 1-4 NB = 17.8009 1-4 EEL = -643.3028 VDWAALS = 2628.4332 - EELEC = -20975.1883 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60729.0082 - Density = 0.9787 - DV/DL = -25.2393 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 297.38 - SC_Etot= 6.2050 SC_EKtot= 6.2050 SC_EPtot = 0.0000 - SC_BOND= 1.7665 SC_ANGLE= 3.0723 SC_DIHED = 5.8109 - SC_14NB= 0.5575 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 295.29 PRESS = 0.0 - Etot = -15477.1808 EKtot = 3485.3425 EPtot = -18962.5234 - BOND = 29.2006 ANGLE = 21.4454 DIHED = 17.7264 - 1-4 NB = 21.1092 1-4 EEL = -644.4088 VDWAALS = 2773.0301 - EELEC = -21180.6263 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60592.1596 - Density = 0.9797 - DV/DL = -33.2492 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 295.64 PRESS = 0.0 - Etot = -15466.8893 EKtot = 3495.6340 EPtot = -18962.5234 - BOND = 29.2006 ANGLE = 21.4454 DIHED = 17.7264 - 1-4 NB = 21.1092 1-4 EEL = -644.4088 VDWAALS = 2773.0301 - EELEC = -21180.6263 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60592.1596 - Density = 0.9809 - DV/DL = -33.2492 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 497.31 - SC_Etot= 10.3765 SC_EKtot= 10.3765 SC_EPtot = 0.0000 - SC_BOND= 3.8466 SC_ANGLE= 3.7488 SC_DIHED = 4.1395 - SC_14NB= 0.2687 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 293.75 PRESS = 0.0 - Etot = -15484.3944 EKtot = 3467.0515 EPtot = -18951.4459 - BOND = 27.5229 ANGLE = 17.1633 DIHED = 11.9642 - 1-4 NB = 17.7983 1-4 EEL = -642.6361 VDWAALS = 2680.2758 - EELEC = -21063.5343 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60522.3833 - Density = 0.9808 - DV/DL = -31.3957 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 293.76 PRESS = 0.0 - Etot = -15478.0443 EKtot = 3473.4016 EPtot = -18951.4459 - BOND = 27.5229 ANGLE = 17.1633 DIHED = 11.9642 - 1-4 NB = 17.7983 1-4 EEL = -642.6361 VDWAALS = 2680.2758 - EELEC = -21063.5343 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60522.3833 - Density = 0.9820 - DV/DL = -31.3957 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 341.68 - SC_Etot= 7.1292 SC_EKtot= 7.1292 SC_EPtot = 0.0000 - SC_BOND= 1.2691 SC_ANGLE= 6.8277 SC_DIHED = 4.6334 - SC_14NB= 0.5399 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 299.87 PRESS = 0.0 - Etot = -15399.6288 EKtot = 3539.3608 EPtot = -18938.9896 - BOND = 24.5687 ANGLE = 20.5799 DIHED = 13.5367 - 1-4 NB = 16.9794 1-4 EEL = -641.2861 VDWAALS = 2801.9486 - EELEC = -21175.3169 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60309.7165 - Density = 0.9842 - DV/DL = -26.6426 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 299.78 PRESS = 0.0 - Etot = -15394.4496 EKtot = 3544.5400 EPtot = -18938.9896 - BOND = 24.5687 ANGLE = 20.5799 DIHED = 13.5367 - 1-4 NB = 16.9794 1-4 EEL = -641.2861 VDWAALS = 2801.9486 - EELEC = -21175.3169 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60309.7165 - Density = 0.9855 - DV/DL = -26.6426 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 326.47 - SC_Etot= 6.8120 SC_EKtot= 6.8120 SC_EPtot = 0.0000 - SC_BOND= 1.6306 SC_ANGLE= 2.9472 SC_DIHED = 6.3843 - SC_14NB= 0.3890 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 298.39 PRESS = 0.0 - Etot = -15569.4468 EKtot = 3521.9250 EPtot = -19091.3718 - BOND = 30.9696 ANGLE = 20.2780 DIHED = 13.7916 - 1-4 NB = 15.3977 1-4 EEL = -640.3702 VDWAALS = 2736.5057 - EELEC = -21267.9442 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59756.2236 - Density = 0.9934 - DV/DL = -8.0659 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 298.42 PRESS = 0.0 - Etot = -15562.9299 EKtot = 3528.4419 EPtot = -19091.3718 - BOND = 30.9696 ANGLE = 20.2780 DIHED = 13.7916 - 1-4 NB = 15.3977 1-4 EEL = -640.3702 VDWAALS = 2736.5057 - EELEC = -21267.9442 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59756.2236 - Density = 0.9946 - DV/DL = -8.0659 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 350.02 - SC_Etot= 7.3034 SC_EKtot= 7.3034 SC_EPtot = 0.0000 - SC_BOND= 4.0209 SC_ANGLE= 0.3448 SC_DIHED = 6.0557 - SC_14NB= 0.8272 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 291.46 PRESS = 0.0 - Etot = -15610.9421 EKtot = 3440.0330 EPtot = -19050.9750 - BOND = 27.4236 ANGLE = 20.2376 DIHED = 21.2088 - 1-4 NB = 15.7919 1-4 EEL = -628.7515 VDWAALS = 2727.1345 - EELEC = -21234.0201 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59714.0558 - Density = 0.9941 - DV/DL = -27.5541 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 291.70 PRESS = 0.0 - Etot = -15601.9863 EKtot = 3448.9888 EPtot = -19050.9750 - BOND = 27.4236 ANGLE = 20.2376 DIHED = 21.2088 - 1-4 NB = 15.7919 1-4 EEL = -628.7515 VDWAALS = 2727.1345 - EELEC = -21234.0201 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59714.0558 - Density = 0.9953 - DV/DL = -27.5541 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 439.37 - SC_Etot= 9.1676 SC_EKtot= 9.1676 SC_EPtot = 0.0000 - SC_BOND= 2.3997 SC_ANGLE= 3.8233 SC_DIHED = 4.2339 - SC_14NB= 0.6152 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 304.39 PRESS = 0.0 - Etot = -15428.2692 EKtot = 3592.7441 EPtot = -19021.0134 - BOND = 24.9788 ANGLE = 21.2149 DIHED = 17.2884 - 1-4 NB = 15.0711 1-4 EEL = -635.3067 VDWAALS = 2793.3956 - EELEC = -21257.6555 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59826.5678 - Density = 0.9922 - DV/DL = -27.3007 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 304.42 PRESS = 0.0 - Etot = -15421.6686 EKtot = 3599.3447 EPtot = -19021.0134 - BOND = 24.9788 ANGLE = 21.2149 DIHED = 17.2884 - 1-4 NB = 15.0711 1-4 EEL = -635.3067 VDWAALS = 2793.3956 - EELEC = -21257.6555 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59826.5678 - Density = 0.9934 - DV/DL = -27.3007 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 338.88 - SC_Etot= 7.0710 SC_EKtot= 7.0710 SC_EPtot = 0.0000 - SC_BOND= 2.0012 SC_ANGLE= 2.4037 SC_DIHED = 5.1202 - SC_14NB= 0.9849 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 296.58 PRESS = 0.0 - Etot = -15615.7582 EKtot = 3500.4790 EPtot = -19116.2372 - BOND = 31.7331 ANGLE = 16.2520 DIHED = 15.7116 - 1-4 NB = 16.3680 1-4 EEL = -642.8090 VDWAALS = 2936.3058 - EELEC = -21489.7986 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59773.2680 - Density = 0.9931 - DV/DL = -29.4551 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 296.78 PRESS = 0.0 - Etot = -15607.1971 EKtot = 3509.0400 EPtot = -19116.2372 - BOND = 31.7331 ANGLE = 16.2520 DIHED = 15.7116 - 1-4 NB = 16.3680 1-4 EEL = -642.8090 VDWAALS = 2936.3058 - EELEC = -21489.7986 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59773.2680 - Density = 0.9943 - DV/DL = -29.4551 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 444.15 - SC_Etot= 9.2675 SC_EKtot= 9.2675 SC_EPtot = 0.0000 - SC_BOND= 4.9178 SC_ANGLE= 1.7739 SC_DIHED = 2.9974 - SC_14NB= 0.5335 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 300.77 PRESS = 0.0 - Etot = -15507.6137 EKtot = 3549.9619 EPtot = -19057.5756 - BOND = 34.0513 ANGLE = 17.7845 DIHED = 20.4849 - 1-4 NB = 15.3898 1-4 EEL = -642.8564 VDWAALS = 2828.3596 - EELEC = -21330.7893 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59603.4244 - Density = 0.9959 - DV/DL = -19.7199 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 301.07 PRESS = 0.0 - Etot = -15497.7602 EKtot = 3559.8154 EPtot = -19057.5756 - BOND = 34.0513 ANGLE = 17.7845 DIHED = 20.4849 - 1-4 NB = 15.3898 1-4 EEL = -642.8564 VDWAALS = 2828.3596 - EELEC = -21330.7893 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59603.4244 - Density = 0.9971 - DV/DL = -19.7199 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 481.57 - SC_Etot= 10.0482 SC_EKtot= 10.0482 SC_EPtot = 0.0000 - SC_BOND= 3.0496 SC_ANGLE= 4.8082 SC_DIHED = 3.1196 - SC_14NB= 0.2953 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 298.66 PRESS = 0.0 - Etot = -15538.2436 EKtot = 3525.0378 EPtot = -19063.2814 - BOND = 30.9715 ANGLE = 25.1136 DIHED = 13.4548 - 1-4 NB = 14.8345 1-4 EEL = -643.5108 VDWAALS = 2744.6326 - EELEC = -21248.7776 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60053.2308 - Density = 0.9885 - DV/DL = -8.9678 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 298.74 PRESS = 0.0 - Etot = -15531.0324 EKtot = 3532.2490 EPtot = -19063.2814 - BOND = 30.9715 ANGLE = 25.1136 DIHED = 13.4548 - 1-4 NB = 14.8345 1-4 EEL = -643.5108 VDWAALS = 2744.6326 - EELEC = -21248.7776 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60053.2308 - Density = 0.9897 - DV/DL = -8.9678 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 352.56 - SC_Etot= 7.3564 SC_EKtot= 7.3564 SC_EPtot = 0.0000 - SC_BOND= 1.3330 SC_ANGLE= 4.7516 SC_DIHED = 3.4983 - SC_14NB= 0.5003 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 291.25 PRESS = 0.0 - Etot = -15656.8871 EKtot = 3437.5801 EPtot = -19094.4672 - BOND = 28.7411 ANGLE = 15.0515 DIHED = 14.4062 - 1-4 NB = 15.5287 1-4 EEL = -634.2804 VDWAALS = 2813.0255 - EELEC = -21346.9399 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59584.6348 - Density = 0.9962 - DV/DL = -17.3904 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 291.35 PRESS = 0.0 - Etot = -15649.5888 EKtot = 3444.8784 EPtot = -19094.4672 - BOND = 28.7411 ANGLE = 15.0515 DIHED = 14.4062 - 1-4 NB = 15.5287 1-4 EEL = -634.2804 VDWAALS = 2813.0255 - EELEC = -21346.9399 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59584.6348 - Density = 0.9975 - DV/DL = -17.3904 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 353.81 - SC_Etot= 7.3823 SC_EKtot= 7.3823 SC_EPtot = 0.0000 - SC_BOND= 3.9158 SC_ANGLE= 2.0853 SC_DIHED = 3.2228 - SC_14NB= 0.4400 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 294.50 PRESS = 0.0 - Etot = -15562.7396 EKtot = 3475.9561 EPtot = -19038.6956 - BOND = 32.5326 ANGLE = 19.5714 DIHED = 14.6079 - 1-4 NB = 14.5768 1-4 EEL = -639.5356 VDWAALS = 2748.8870 - EELEC = -21229.3358 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59958.2338 - Density = 0.9900 - DV/DL = -22.5901 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 294.21 PRESS = 0.0 - Etot = -15560.0531 EKtot = 3478.6426 EPtot = -19038.6956 - BOND = 32.5326 ANGLE = 19.5714 DIHED = 14.6079 - 1-4 NB = 14.5768 1-4 EEL = -639.5356 VDWAALS = 2748.8870 - EELEC = -21229.3358 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59958.2338 - Density = 0.9912 - DV/DL = -22.5901 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 171.87 - SC_Etot= 3.5861 SC_EKtot= 3.5861 SC_EPtot = 0.0000 - SC_BOND= 6.0450 SC_ANGLE= 2.1634 SC_DIHED = 3.6903 - SC_14NB= 0.2014 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 292.37 PRESS = 0.0 - Etot = -15590.5143 EKtot = 3450.8733 EPtot = -19041.3876 - BOND = 36.4732 ANGLE = 19.7833 DIHED = 17.4193 - 1-4 NB = 15.0420 1-4 EEL = -638.4958 VDWAALS = 2833.8299 - EELEC = -21325.4394 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59514.9126 - Density = 0.9974 - DV/DL = -41.0967 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 292.31 PRESS = 0.0 - Etot = -15585.1568 EKtot = 3456.2307 EPtot = -19041.3876 - BOND = 36.4732 ANGLE = 19.7833 DIHED = 17.4193 - 1-4 NB = 15.0420 1-4 EEL = -638.4958 VDWAALS = 2833.8299 - EELEC = -21325.4394 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59514.9126 - Density = 0.9986 - DV/DL = -41.0967 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 396.70 - SC_Etot= 8.2773 SC_EKtot= 8.2773 SC_EPtot = 0.0000 - SC_BOND= 4.1095 SC_ANGLE= 3.1841 SC_DIHED = 3.5476 - SC_14NB= 0.5622 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 296.04 PRESS = 0.0 - Etot = -15530.2174 EKtot = 3494.1631 EPtot = -19024.3805 - BOND = 30.0316 ANGLE = 25.9262 DIHED = 17.8192 - 1-4 NB = 15.3483 1-4 EEL = -643.3427 VDWAALS = 2794.0688 - EELEC = -21264.2318 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59474.0458 - Density = 0.9981 - DV/DL = -13.4342 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 296.27 PRESS = 0.0 - Etot = -15521.3570 EKtot = 3503.0234 EPtot = -19024.3805 - BOND = 30.0316 ANGLE = 25.9262 DIHED = 17.8192 - 1-4 NB = 15.3483 1-4 EEL = -643.3427 VDWAALS = 2794.0688 - EELEC = -21264.2318 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59474.0458 - Density = 0.9993 - DV/DL = -13.4342 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 464.07 - SC_Etot= 9.6830 SC_EKtot= 9.6830 SC_EPtot = 0.0000 - SC_BOND= 4.2714 SC_ANGLE= 3.7073 SC_DIHED = 3.9476 - SC_14NB= 0.8145 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 297.86 PRESS = 0.0 - Etot = -15467.3594 EKtot = 3515.6584 EPtot = -18983.0179 - BOND = 25.8607 ANGLE = 18.0936 DIHED = 17.3082 - 1-4 NB = 18.3841 1-4 EEL = -644.3161 VDWAALS = 2714.7703 - EELEC = -21133.1186 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59994.0054 - Density = 0.9894 - DV/DL = -27.9221 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 297.67 PRESS = 0.0 - Etot = -15463.3948 EKtot = 3519.6230 EPtot = -18983.0179 - BOND = 25.8607 ANGLE = 18.0936 DIHED = 17.3082 - 1-4 NB = 18.3841 1-4 EEL = -644.3161 VDWAALS = 2714.7703 - EELEC = -21133.1186 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59994.0054 - Density = 0.9906 - DV/DL = -27.9221 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 259.26 - SC_Etot= 5.4095 SC_EKtot= 5.4095 SC_EPtot = 0.0000 - SC_BOND= 2.1974 SC_ANGLE= 5.1589 SC_DIHED = 4.7502 - SC_14NB= 0.0331 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 297.15 PRESS = 0.0 - Etot = -15581.1006 EKtot = 3507.2505 EPtot = -19088.3511 - BOND = 32.9398 ANGLE = 18.5877 DIHED = 19.9225 - 1-4 NB = 15.4406 1-4 EEL = -642.8687 VDWAALS = 2755.0554 - EELEC = -21287.4282 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60110.3309 - Density = 0.9875 - DV/DL = -13.3843 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 297.23 PRESS = 0.0 - Etot = -15574.0049 EKtot = 3514.3462 EPtot = -19088.3511 - BOND = 32.9398 ANGLE = 18.5877 DIHED = 19.9225 - 1-4 NB = 15.4406 1-4 EEL = -642.8687 VDWAALS = 2755.0554 - EELEC = -21287.4282 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60110.3309 - Density = 0.9887 - DV/DL = -13.3843 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 350.40 - SC_Etot= 7.3113 SC_EKtot= 7.3113 SC_EPtot = 0.0000 - SC_BOND= 0.8480 SC_ANGLE= 3.2233 SC_DIHED = 3.5373 - SC_14NB= 0.4986 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 295.91 PRESS = 0.0 - Etot = -15538.7394 EKtot = 3492.6221 EPtot = -19031.3615 - BOND = 25.1801 ANGLE = 19.5395 DIHED = 13.9861 - 1-4 NB = 15.1868 1-4 EEL = -643.3083 VDWAALS = 2811.0734 - EELEC = -21273.0190 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60452.6113 - Density = 0.9819 - DV/DL = -9.9060 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 295.92 PRESS = 0.0 - Etot = -15532.5095 EKtot = 3498.8521 EPtot = -19031.3615 - BOND = 25.1801 ANGLE = 19.5395 DIHED = 13.9861 - 1-4 NB = 15.1868 1-4 EEL = -643.3083 VDWAALS = 2811.0734 - EELEC = -21273.0190 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60452.6113 - Density = 0.9831 - DV/DL = -9.9060 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 350.67 - SC_Etot= 7.3169 SC_EKtot= 7.3169 SC_EPtot = 0.0000 - SC_BOND= 4.2792 SC_ANGLE= 3.0484 SC_DIHED = 3.3765 - SC_14NB= 0.8181 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 296.56 PRESS = 0.0 - Etot = -15450.6670 EKtot = 3500.3269 EPtot = -18950.9939 - BOND = 29.0552 ANGLE = 29.9156 DIHED = 19.3745 - 1-4 NB = 10.7296 1-4 EEL = -635.7045 VDWAALS = 2678.2188 - EELEC = -21082.5831 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60437.3266 - Density = 0.9822 - DV/DL = -17.8293 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 296.54 PRESS = 0.0 - Etot = -15444.8066 EKtot = 3506.1873 EPtot = -18950.9939 - BOND = 29.0552 ANGLE = 29.9156 DIHED = 19.3745 - 1-4 NB = 10.7296 1-4 EEL = -635.7045 VDWAALS = 2678.2188 - EELEC = -21082.5831 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60437.3266 - Density = 0.9834 - DV/DL = -17.8293 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 287.65 - SC_Etot= 6.0019 SC_EKtot= 6.0019 SC_EPtot = 0.0000 - SC_BOND= 1.7571 SC_ANGLE= 1.5529 SC_DIHED = 5.5036 - SC_14NB= 0.9967 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 296.36 PRESS = 0.0 - Etot = -15549.2376 EKtot = 3497.9238 EPtot = -19047.1615 - BOND = 22.7899 ANGLE = 17.4169 DIHED = 21.2201 - 1-4 NB = 14.6495 1-4 EEL = -642.2764 VDWAALS = 2866.9919 - EELEC = -21347.9534 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60292.0551 - Density = 0.9845 - DV/DL = -16.1353 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 296.32 PRESS = 0.0 - Etot = -15543.5555 EKtot = 3503.6060 EPtot = -19047.1615 - BOND = 22.7899 ANGLE = 17.4169 DIHED = 21.2201 - 1-4 NB = 14.6495 1-4 EEL = -642.2764 VDWAALS = 2866.9919 - EELEC = -21347.9534 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60292.0551 - Density = 0.9857 - DV/DL = -16.1353 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 348.48 - SC_Etot= 7.2713 SC_EKtot= 7.2713 SC_EPtot = 0.0000 - SC_BOND= 3.3079 SC_ANGLE= 2.2945 SC_DIHED = 4.4874 - SC_14NB= 0.1059 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 306.47 PRESS = 0.0 - Etot = -15335.4772 EKtot = 3617.2905 EPtot = -18952.7677 - BOND = 18.9258 ANGLE = 19.5366 DIHED = 24.1397 - 1-4 NB = 13.1545 1-4 EEL = -637.2968 VDWAALS = 2797.4656 - EELEC = -21188.6931 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60378.9458 - Density = 0.9831 - DV/DL = -11.0659 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 306.40 PRESS = 0.0 - Etot = -15329.9865 EKtot = 3622.7812 EPtot = -18952.7677 - BOND = 18.9258 ANGLE = 19.5366 DIHED = 24.1397 - 1-4 NB = 13.1545 1-4 EEL = -637.2968 VDWAALS = 2797.4656 - EELEC = -21188.6931 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60378.9458 - Density = 0.9843 - DV/DL = -11.0659 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 337.42 - SC_Etot= 7.0404 SC_EKtot= 7.0404 SC_EPtot = 0.0000 - SC_BOND= 5.1842 SC_ANGLE= 4.1049 SC_DIHED = 3.9939 - SC_14NB= 1.0506 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 303.64 PRESS = 0.0 - Etot = -15558.3164 EKtot = 3583.8713 EPtot = -19142.1877 - BOND = 25.2891 ANGLE = 23.7753 DIHED = 19.8218 - 1-4 NB = 14.7117 1-4 EEL = -641.0762 VDWAALS = 2799.7018 - EELEC = -21384.4111 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60220.0854 - Density = 0.9857 - DV/DL = -26.4110 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 303.75 PRESS = 0.0 - Etot = -15550.6652 EKtot = 3591.5225 EPtot = -19142.1877 - BOND = 25.2891 ANGLE = 23.7753 DIHED = 19.8218 - 1-4 NB = 14.7117 1-4 EEL = -641.0762 VDWAALS = 2799.7018 - EELEC = -21384.4111 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60220.0854 - Density = 0.9869 - DV/DL = -26.4110 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 479.42 - SC_Etot= 10.0033 SC_EKtot= 10.0033 SC_EPtot = 0.0000 - SC_BOND= 2.3222 SC_ANGLE= 3.9797 SC_DIHED = 4.3625 - SC_14NB= 0.4051 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 298.37 PRESS = 0.0 - Etot = -15522.5592 EKtot = 3521.5945 EPtot = -19044.1537 - BOND = 26.7354 ANGLE = 20.6380 DIHED = 16.1134 - 1-4 NB = 15.2527 1-4 EEL = -639.0276 VDWAALS = 2806.3702 - EELEC = -21290.2358 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59547.0247 - Density = 0.9969 - DV/DL = -25.1692 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 298.40 PRESS = 0.0 - Etot = -15515.9113 EKtot = 3528.2424 EPtot = -19044.1537 - BOND = 26.7354 ANGLE = 20.6380 DIHED = 16.1134 - 1-4 NB = 15.2527 1-4 EEL = -639.0276 VDWAALS = 2806.3702 - EELEC = -21290.2358 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59547.0247 - Density = 0.9981 - DV/DL = -25.1692 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 327.56 - SC_Etot= 6.8347 SC_EKtot= 6.8347 SC_EPtot = 0.0000 - SC_BOND= 2.9605 SC_ANGLE= 3.6553 SC_DIHED = 3.8544 - SC_14NB= 0.9606 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 296.75 PRESS = 0.0 - Etot = -15631.0753 EKtot = 3502.4739 EPtot = -19133.5492 - BOND = 25.2073 ANGLE = 12.2076 DIHED = 10.6455 - 1-4 NB = 15.0783 1-4 EEL = -640.1782 VDWAALS = 2811.8745 - EELEC = -21368.3842 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59555.3712 - Density = 0.9967 - DV/DL = -16.6599 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 296.48 PRESS = 0.0 - Etot = -15628.0470 EKtot = 3505.5022 EPtot = -19133.5492 - BOND = 25.2073 ANGLE = 12.2076 DIHED = 10.6455 - 1-4 NB = 15.0783 1-4 EEL = -640.1782 VDWAALS = 2811.8745 - EELEC = -21368.3842 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59555.3712 - Density = 0.9979 - DV/DL = -16.6599 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 159.98 - SC_Etot= 3.3380 SC_EKtot= 3.3380 SC_EPtot = 0.0000 - SC_BOND= 2.6590 SC_ANGLE= 1.4730 SC_DIHED = 4.4160 - SC_14NB= 0.1920 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 294.25 PRESS = 0.0 - Etot = -15647.0137 EKtot = 3473.0386 EPtot = -19120.0522 - BOND = 23.1268 ANGLE = 16.4664 DIHED = 18.5720 - 1-4 NB = 14.2416 1-4 EEL = -645.4216 VDWAALS = 2727.7530 - EELEC = -21274.7905 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60300.1277 - Density = 0.9844 - DV/DL = -35.9743 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 294.16 PRESS = 0.0 - Etot = -15641.9663 EKtot = 3478.0859 EPtot = -19120.0522 - BOND = 23.1268 ANGLE = 16.4664 DIHED = 18.5720 - 1-4 NB = 14.2416 1-4 EEL = -645.4216 VDWAALS = 2727.7530 - EELEC = -21274.7905 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60300.1277 - Density = 0.9856 - DV/DL = -35.9743 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 325.58 - SC_Etot= 6.7934 SC_EKtot= 6.7934 SC_EPtot = 0.0000 - SC_BOND= 5.2396 SC_ANGLE= 3.2562 SC_DIHED = 4.8609 - SC_14NB= 1.3395 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 293.47 PRESS = 0.0 - Etot = -15531.8196 EKtot = 3463.7854 EPtot = -18995.6050 - BOND = 25.5936 ANGLE = 19.8614 DIHED = 16.4795 - 1-4 NB = 16.4512 1-4 EEL = -642.2366 VDWAALS = 2744.4012 - EELEC = -21176.1554 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60305.0063 - Density = 0.9843 - DV/DL = -17.0909 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 293.34 PRESS = 0.0 - Etot = -15527.2224 EKtot = 3468.3826 EPtot = -18995.6050 - BOND = 25.5936 ANGLE = 19.8614 DIHED = 16.4795 - 1-4 NB = 16.4512 1-4 EEL = -642.2366 VDWAALS = 2744.4012 - EELEC = -21176.1554 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60305.0063 - Density = 0.9855 - DV/DL = -17.0909 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 247.07 - SC_Etot= 5.1552 SC_EKtot= 5.1552 SC_EPtot = 0.0000 - SC_BOND= 6.2284 SC_ANGLE= 2.6847 SC_DIHED = 2.6565 - SC_14NB= 0.9628 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 301.57 PRESS = 0.0 - Etot = -15474.8683 EKtot = 3559.4116 EPtot = -19034.2799 - BOND = 31.4786 ANGLE = 19.4623 DIHED = 18.2924 - 1-4 NB = 14.4455 1-4 EEL = -633.5345 VDWAALS = 2902.7806 - EELEC = -21387.2048 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59704.5081 - Density = 0.9942 - DV/DL = -10.9033 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 301.45 PRESS = 0.0 - Etot = -15470.0079 EKtot = 3564.2720 EPtot = -19034.2799 - BOND = 31.4786 ANGLE = 19.4623 DIHED = 18.2924 - 1-4 NB = 14.4455 1-4 EEL = -633.5345 VDWAALS = 2902.7806 - EELEC = -21387.2048 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59704.5081 - Density = 0.9954 - DV/DL = -10.9033 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 238.66 - SC_Etot= 4.9797 SC_EKtot= 4.9797 SC_EPtot = 0.0000 - SC_BOND= 1.5588 SC_ANGLE= 1.5032 SC_DIHED = 3.6426 - SC_14NB= 0.3542 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 299.87 PRESS = 0.0 - Etot = -15427.5201 EKtot = 3539.3833 EPtot = -18966.9034 - BOND = 29.5310 ANGLE = 17.1892 DIHED = 21.6145 - 1-4 NB = 11.7063 1-4 EEL = -641.2071 VDWAALS = 2744.5850 - EELEC = -21150.3224 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59585.9918 - Density = 0.9962 - DV/DL = -17.6305 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 299.64 PRESS = 0.0 - Etot = -15424.0274 EKtot = 3542.8760 EPtot = -18966.9034 - BOND = 29.5310 ANGLE = 17.1892 DIHED = 21.6145 - 1-4 NB = 11.7063 1-4 EEL = -641.2071 VDWAALS = 2744.5850 - EELEC = -21150.3224 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59585.9918 - Density = 0.9974 - DV/DL = -17.6305 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 187.27 - SC_Etot= 3.9075 SC_EKtot= 3.9075 SC_EPtot = 0.0000 - SC_BOND= 3.4852 SC_ANGLE= 2.2812 SC_DIHED = 3.2857 - SC_14NB= 0.3348 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 300.62 PRESS = 0.0 - Etot = -15342.6679 EKtot = 3548.2085 EPtot = -18890.8764 - BOND = 37.3972 ANGLE = 21.3520 DIHED = 20.5125 - 1-4 NB = 16.1747 1-4 EEL = -640.8600 VDWAALS = 2839.2386 - EELEC = -21184.6913 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59631.8688 - Density = 0.9954 - DV/DL = -28.4597 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 300.49 PRESS = 0.0 - Etot = -15337.9003 EKtot = 3552.9761 EPtot = -18890.8764 - BOND = 37.3972 ANGLE = 21.3520 DIHED = 20.5125 - 1-4 NB = 16.1747 1-4 EEL = -640.8600 VDWAALS = 2839.2386 - EELEC = -21184.6913 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59631.8688 - Density = 0.9967 - DV/DL = -28.4597 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 231.94 - SC_Etot= 4.8395 SC_EKtot= 4.8395 SC_EPtot = 0.0000 - SC_BOND= 2.5019 SC_ANGLE= 2.7431 SC_DIHED = 5.5792 - SC_14NB= 0.6446 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 295.30 PRESS = 0.0 - Etot = -15476.2502 EKtot = 3485.3804 EPtot = -18961.6306 - BOND = 25.9153 ANGLE = 20.6932 DIHED = 28.6675 - 1-4 NB = 16.1761 1-4 EEL = -644.0261 VDWAALS = 2691.2341 - EELEC = -21100.2907 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60405.8590 - Density = 0.9827 - DV/DL = -6.3753 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 294.92 PRESS = 0.0 - Etot = -15474.6052 EKtot = 3487.0254 EPtot = -18961.6306 - BOND = 25.9153 ANGLE = 20.6932 DIHED = 28.6675 - 1-4 NB = 16.1761 1-4 EEL = -644.0261 VDWAALS = 2691.2341 - EELEC = -21100.2907 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60405.8590 - Density = 0.9839 - DV/DL = -6.3753 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 128.41 - SC_Etot= 2.6794 SC_EKtot= 2.6794 SC_EPtot = 0.0000 - SC_BOND= 2.9714 SC_ANGLE= 5.1525 SC_DIHED = 3.3431 - SC_14NB= 0.4386 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 299.36 PRESS = 0.0 - Etot = -15416.4013 EKtot = 3533.3411 EPtot = -18949.7424 - BOND = 36.7336 ANGLE = 21.5321 DIHED = 21.7284 - 1-4 NB = 12.7544 1-4 EEL = -635.8421 VDWAALS = 2772.8181 - EELEC = -21179.4670 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60679.4715 - Density = 0.9782 - DV/DL = -20.8824 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 299.34 PRESS = 0.0 - Etot = -15410.3818 EKtot = 3539.3606 EPtot = -18949.7424 - BOND = 36.7336 ANGLE = 21.5321 DIHED = 21.7284 - 1-4 NB = 12.7544 1-4 EEL = -635.8421 VDWAALS = 2772.8181 - EELEC = -21179.4670 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60679.4715 - Density = 0.9795 - DV/DL = -20.8824 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 305.60 - SC_Etot= 6.3765 SC_EKtot= 6.3765 SC_EPtot = 0.0000 - SC_BOND= 4.1623 SC_ANGLE= 2.8759 SC_DIHED = 3.8366 - SC_14NB= 0.4515 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 292.34 PRESS = 0.0 - Etot = -15530.6604 EKtot = 3450.4854 EPtot = -18981.1458 - BOND = 31.6113 ANGLE = 23.0573 DIHED = 19.3929 - 1-4 NB = 12.0324 1-4 EEL = -636.0165 VDWAALS = 2915.1706 - EELEC = -21346.3938 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59858.9424 - Density = 0.9917 - DV/DL = -21.3026 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 292.18 PRESS = 0.0 - Etot = -15526.4763 EKtot = 3454.6694 EPtot = -18981.1458 - BOND = 31.6113 ANGLE = 23.0573 DIHED = 19.3929 - 1-4 NB = 12.0324 1-4 EEL = -636.0165 VDWAALS = 2915.1706 - EELEC = -21346.3938 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59858.9424 - Density = 0.9929 - DV/DL = -21.3026 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 231.44 - SC_Etot= 4.8291 SC_EKtot= 4.8291 SC_EPtot = 0.0000 - SC_BOND= 5.2206 SC_ANGLE= 1.9157 SC_DIHED = 4.4070 - SC_14NB= 1.2840 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 299.09 PRESS = 0.0 - Etot = -15588.8868 EKtot = 3530.1465 EPtot = -19119.0333 - BOND = 30.1065 ANGLE = 16.4857 DIHED = 26.8330 - 1-4 NB = 16.0273 1-4 EEL = -639.7008 VDWAALS = 2791.1905 - EELEC = -21359.9755 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59629.3563 - Density = 0.9955 - DV/DL = -14.0896 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 299.08 PRESS = 0.0 - Etot = -15582.7215 EKtot = 3536.3118 EPtot = -19119.0333 - BOND = 30.1065 ANGLE = 16.4857 DIHED = 26.8330 - 1-4 NB = 16.0273 1-4 EEL = -639.7008 VDWAALS = 2791.1905 - EELEC = -21359.9755 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59629.3563 - Density = 0.9967 - DV/DL = -14.0896 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 330.16 - SC_Etot= 6.8889 SC_EKtot= 6.8889 SC_EPtot = 0.0000 - SC_BOND= 2.0542 SC_ANGLE= 6.6581 SC_DIHED = 3.0222 - SC_14NB= 0.7104 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 298.71 PRESS = 0.0 - Etot = -15528.4804 EKtot = 3525.6780 EPtot = -19054.1584 - BOND = 25.1260 ANGLE = 19.5190 DIHED = 11.4797 - 1-4 NB = 14.1906 1-4 EEL = -634.8170 VDWAALS = 2662.0190 - EELEC = -21151.6756 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59931.2102 - Density = 0.9905 - DV/DL = -5.2829 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 298.62 PRESS = 0.0 - Etot = -15523.3671 EKtot = 3530.7913 EPtot = -19054.1584 - BOND = 25.1260 ANGLE = 19.5190 DIHED = 11.4797 - 1-4 NB = 14.1906 1-4 EEL = -634.8170 VDWAALS = 2662.0190 - EELEC = -21151.6756 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59931.2102 - Density = 0.9917 - DV/DL = -5.2829 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 348.64 - SC_Etot= 7.2745 SC_EKtot= 7.2745 SC_EPtot = 0.0000 - SC_BOND= 2.1832 SC_ANGLE= 1.1116 SC_DIHED = 4.8419 - SC_14NB= 0.4924 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 296.52 PRESS = 0.0 - Etot = -15478.4811 EKtot = 3499.7957 EPtot = -18978.2768 - BOND = 28.2728 ANGLE = 22.8369 DIHED = 17.4708 - 1-4 NB = 16.9179 1-4 EEL = -643.2496 VDWAALS = 2741.7246 - EELEC = -21162.2501 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60124.2809 - Density = 0.9873 - DV/DL = -14.6668 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 296.47 PRESS = 0.0 - Etot = -15472.8437 EKtot = 3505.4331 EPtot = -18978.2768 - BOND = 28.2728 ANGLE = 22.8369 DIHED = 17.4708 - 1-4 NB = 16.9179 1-4 EEL = -643.2496 VDWAALS = 2741.7246 - EELEC = -21162.2501 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60124.2809 - Density = 0.9885 - DV/DL = -14.6668 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 273.95 - SC_Etot= 5.7160 SC_EKtot= 5.7160 SC_EPtot = 0.0000 - SC_BOND= 1.6281 SC_ANGLE= 4.2002 SC_DIHED = 3.6884 - SC_14NB= 0.3403 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 303.73 PRESS = 0.0 - Etot = -15395.8508 EKtot = 3584.9023 EPtot = -18980.7531 - BOND = 22.0850 ANGLE = 26.0125 DIHED = 19.4008 - 1-4 NB = 13.0435 1-4 EEL = -636.9906 VDWAALS = 2778.7767 - EELEC = -21203.0809 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59905.5497 - Density = 0.9909 - DV/DL = -31.0434 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 303.51 PRESS = 0.0 - Etot = -15392.0966 EKtot = 3588.6565 EPtot = -18980.7531 - BOND = 22.0850 ANGLE = 26.0125 DIHED = 19.4008 - 1-4 NB = 13.0435 1-4 EEL = -636.9906 VDWAALS = 2778.7767 - EELEC = -21203.0809 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59905.5497 - Density = 0.9921 - DV/DL = -31.0434 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 237.67 - SC_Etot= 4.9591 SC_EKtot= 4.9591 SC_EPtot = 0.0000 - SC_BOND= 2.4469 SC_ANGLE= 1.7348 SC_DIHED = 4.7991 - SC_14NB= 0.4573 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 303.20 PRESS = 0.0 - Etot = -15518.7468 EKtot = 3578.5972 EPtot = -19097.3440 - BOND = 28.2134 ANGLE = 19.6860 DIHED = 16.2175 - 1-4 NB = 16.1086 1-4 EEL = -641.4033 VDWAALS = 2793.2264 - EELEC = -21329.3927 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60015.9917 - Density = 0.9891 - DV/DL = -23.8760 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 303.04 PRESS = 0.0 - Etot = -15514.2192 EKtot = 3583.1248 EPtot = -19097.3440 - BOND = 28.2134 ANGLE = 19.6860 DIHED = 16.2175 - 1-4 NB = 16.1086 1-4 EEL = -641.4033 VDWAALS = 2793.2264 - EELEC = -21329.3927 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60015.9917 - Density = 0.9903 - DV/DL = -23.8760 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 241.95 - SC_Etot= 5.0484 SC_EKtot= 5.0484 SC_EPtot = 0.0000 - SC_BOND= 4.6556 SC_ANGLE= 3.2505 SC_DIHED = 2.8811 - SC_14NB= 0.7686 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 300.77 PRESS = 0.0 - Etot = -15569.4351 EKtot = 3550.0156 EPtot = -19119.4507 - BOND = 29.2175 ANGLE = 18.1458 DIHED = 11.2439 - 1-4 NB = 16.0691 1-4 EEL = -640.4139 VDWAALS = 2825.2553 - EELEC = -21378.9683 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60411.3048 - Density = 0.9826 - DV/DL = -24.3379 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 300.79 PRESS = 0.0 - Etot = -15562.9648 EKtot = 3556.4858 EPtot = -19119.4507 - BOND = 29.2175 ANGLE = 18.1458 DIHED = 11.2439 - 1-4 NB = 16.0691 1-4 EEL = -640.4139 VDWAALS = 2825.2553 - EELEC = -21378.9683 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60411.3048 - Density = 0.9838 - DV/DL = -24.3379 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 316.96 - SC_Etot= 6.6136 SC_EKtot= 6.6136 SC_EPtot = 0.0000 - SC_BOND= 2.3046 SC_ANGLE= 6.6899 SC_DIHED = 5.3571 - SC_14NB= 0.3773 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 293.96 PRESS = 0.0 - Etot = -15625.0563 EKtot = 3469.6248 EPtot = -19094.6811 - BOND = 22.4379 ANGLE = 21.1902 DIHED = 12.5232 - 1-4 NB = 15.0276 1-4 EEL = -640.3389 VDWAALS = 2868.7864 - EELEC = -21394.3075 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59897.7358 - Density = 0.9910 - DV/DL = -15.9905 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 294.20 PRESS = 0.0 - Etot = -15616.1491 EKtot = 3478.5320 EPtot = -19094.6811 - BOND = 22.4379 ANGLE = 21.1902 DIHED = 12.5232 - 1-4 NB = 15.0276 1-4 EEL = -640.3389 VDWAALS = 2868.7864 - EELEC = -21394.3075 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59897.7358 - Density = 0.9922 - DV/DL = -15.9905 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 445.54 - SC_Etot= 9.2964 SC_EKtot= 9.2964 SC_EPtot = 0.0000 - SC_BOND= 1.6622 SC_ANGLE= 2.8218 SC_DIHED = 3.7582 - SC_14NB= 0.5358 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 297.20 PRESS = 0.0 - Etot = -15544.2064 EKtot = 3507.7886 EPtot = -19051.9950 - BOND = 22.3354 ANGLE = 20.4771 DIHED = 13.0985 - 1-4 NB = 14.1167 1-4 EEL = -632.5790 VDWAALS = 2727.7212 - EELEC = -21217.1648 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59905.4733 - Density = 0.9909 - DV/DL = -19.2467 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 297.13 PRESS = 0.0 - Etot = -15538.7791 EKtot = 3513.2158 EPtot = -19051.9950 - BOND = 22.3354 ANGLE = 20.4771 DIHED = 13.0985 - 1-4 NB = 14.1167 1-4 EEL = -632.5790 VDWAALS = 2727.7212 - EELEC = -21217.1648 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59905.4733 - Density = 0.9921 - DV/DL = -19.2467 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 264.68 - SC_Etot= 5.5226 SC_EKtot= 5.5226 SC_EPtot = 0.0000 - SC_BOND= 2.0153 SC_ANGLE= 3.2423 SC_DIHED = 5.9837 - SC_14NB= 0.4749 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 289.44 PRESS = 0.0 - Etot = -15620.7026 EKtot = 3416.2275 EPtot = -19036.9302 - BOND = 27.6604 ANGLE = 20.7094 DIHED = 18.3709 - 1-4 NB = 15.7326 1-4 EEL = -640.0690 VDWAALS = 2793.8990 - EELEC = -21273.2335 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60439.1126 - Density = 0.9821 - DV/DL = -21.4212 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 289.34 PRESS = 0.0 - Etot = -15615.7783 EKtot = 3421.1519 EPtot = -19036.9302 - BOND = 27.6604 ANGLE = 20.7094 DIHED = 18.3709 - 1-4 NB = 15.7326 1-4 EEL = -640.0690 VDWAALS = 2793.8990 - EELEC = -21273.2335 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60439.1126 - Density = 0.9834 - DV/DL = -21.4212 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 250.07 - SC_Etot= 5.2178 SC_EKtot= 5.2178 SC_EPtot = 0.0000 - SC_BOND= 2.3336 SC_ANGLE= 4.0828 SC_DIHED = 4.3428 - SC_14NB= 0.6095 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 293.86 PRESS = 0.0 - Etot = -15531.3214 EKtot = 3468.3745 EPtot = -18999.6959 - BOND = 30.3606 ANGLE = 22.4862 DIHED = 21.7854 - 1-4 NB = 13.1990 1-4 EEL = -633.2318 VDWAALS = 2852.3985 - EELEC = -21306.6939 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59930.2402 - Density = 0.9905 - DV/DL = -17.7389 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 294.00 PRESS = 0.0 - Etot = -15523.5260 EKtot = 3476.1699 EPtot = -18999.6959 - BOND = 30.3606 ANGLE = 22.4862 DIHED = 21.7854 - 1-4 NB = 13.1990 1-4 EEL = -633.2318 VDWAALS = 2852.3985 - EELEC = -21306.6939 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59930.2402 - Density = 0.9917 - DV/DL = -17.7389 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 395.42 - SC_Etot= 8.2507 SC_EKtot= 8.2507 SC_EPtot = 0.0000 - SC_BOND= 5.9402 SC_ANGLE= 3.7704 SC_DIHED = 4.4222 - SC_14NB= 0.3238 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 297.89 PRESS = 0.0 - Etot = -15520.1311 EKtot = 3515.9455 EPtot = -19036.0766 - BOND = 28.5250 ANGLE = 20.5576 DIHED = 17.9048 - 1-4 NB = 15.1469 1-4 EEL = -640.3557 VDWAALS = 2790.3493 - EELEC = -21268.2045 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60045.9815 - Density = 0.9886 - DV/DL = -19.2121 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.75 PRESS = 0.0 - Etot = 78.0937 EKtot = 44.3163 EPtot = 66.9444 - BOND = 3.7310 ANGLE = 3.5991 DIHED = 3.8091 - 1-4 NB = 1.4449 1-4 EEL = 4.4678 VDWAALS = 69.1318 - EELEC = 109.5573 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 370.8649 - Density = 0.0061 - DV/DL = 8.0784 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 297.84 PRESS = 0.0 - Etot = -15514.4500 EKtot = 3521.6267 EPtot = -19036.0766 - BOND = 28.5250 ANGLE = 20.5576 DIHED = 17.9048 - 1-4 NB = 15.1469 1-4 EEL = -640.3557 VDWAALS = 2790.3493 - EELEC = -21268.2045 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60045.9815 - Density = 0.9898 - DV/DL = -19.2121 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 307.22 - SC_Etot= 17.1935 SC_EKtot= 6.4103 SC_EPtot = 10.7833 - SC_BOND= 2.9766 SC_ANGLE= 3.1322 SC_DIHED = 4.1855 - SC_14NB= 0.5975 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.76 PRESS = 0.0 - Etot = 78.1022 EKtot = 44.3986 EPtot = 66.9444 - BOND = 3.7310 ANGLE = 3.5991 DIHED = 3.8091 - 1-4 NB = 1.4449 1-4 EEL = 4.4678 VDWAALS = 69.1318 - EELEC = 109.5573 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 370.8649 - Density = 0.0061 - DV/DL = 8.0784 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 95.81 - SC_Etot= 3.2078 SC_EKtot= 1.9992 SC_EPtot = 2.5504 - SC_BOND= 1.5742 SC_ANGLE= 1.3758 SC_DIHED = 1.0747 - SC_14NB= 0.2937 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.76 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -19.0196 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3359 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -19.0196 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 301.38 PRESS = 0.0 - Etot = -15488.9770 EKtot = 3557.1433 EPtot = -19046.1204 - BOND = 25.1885 ANGLE = 17.9223 DIHED = 21.0059 - 1-4 NB = 16.5905 1-4 EEL = -642.0626 VDWAALS = 2701.1991 - EELEC = -21185.9640 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60143.4855 - Density = 0.9870 - DV/DL = -22.3650 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 301.14 PRESS = 0.0 - Etot = -15485.5129 EKtot = 3560.6074 EPtot = -19046.1204 - BOND = 25.1885 ANGLE = 17.9223 DIHED = 21.0059 - 1-4 NB = 16.5905 1-4 EEL = -642.0626 VDWAALS = 2701.1991 - EELEC = -21185.9640 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60143.4855 - Density = 0.9882 - DV/DL = -22.3650 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 199.61 - SC_Etot= 4.1649 SC_EKtot= 4.1649 SC_EPtot = 0.0000 - SC_BOND= 1.2476 SC_ANGLE= 3.3221 SC_DIHED = 4.2297 - SC_14NB= 0.7258 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 294.15 PRESS = 0.0 - Etot = -15531.3537 EKtot = 3471.8135 EPtot = -19003.1672 - BOND = 31.1618 ANGLE = 20.3735 DIHED = 16.1773 - 1-4 NB = 18.7929 1-4 EEL = -645.3195 VDWAALS = 2779.4445 - EELEC = -21223.7978 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60160.7048 - Density = 0.9867 - DV/DL = -25.4599 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 294.19 PRESS = 0.0 - Etot = -15524.6843 EKtot = 3478.4829 EPtot = -19003.1672 - BOND = 31.1618 ANGLE = 20.3735 DIHED = 16.1773 - 1-4 NB = 18.7929 1-4 EEL = -645.3195 VDWAALS = 2779.4445 - EELEC = -21223.7978 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60160.7048 - Density = 0.9879 - DV/DL = -25.4599 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 340.68 - SC_Etot= 7.1085 SC_EKtot= 7.1085 SC_EPtot = 0.0000 - SC_BOND= 8.2036 SC_ANGLE= 4.0566 SC_DIHED = 5.7521 - SC_14NB= 1.2355 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 299.20 PRESS = 0.0 - Etot = -15509.0893 EKtot = 3531.4033 EPtot = -19040.4926 - BOND = 27.7303 ANGLE = 18.5825 DIHED = 27.7038 - 1-4 NB = 14.7722 1-4 EEL = -639.4539 VDWAALS = 2806.0411 - EELEC = -21295.8686 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60052.9148 - Density = 0.9885 - DV/DL = -18.6235 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 299.00 PRESS = 0.0 - Etot = -15505.1379 EKtot = 3535.3547 EPtot = -19040.4926 - BOND = 27.7303 ANGLE = 18.5825 DIHED = 27.7038 - 1-4 NB = 14.7722 1-4 EEL = -639.4539 VDWAALS = 2806.0411 - EELEC = -21295.8686 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60052.9148 - Density = 0.9897 - DV/DL = -18.6235 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 227.56 - SC_Etot= 4.7482 SC_EKtot= 4.7482 SC_EPtot = 0.0000 - SC_BOND= 3.0751 SC_ANGLE= 5.1982 SC_DIHED = 4.9951 - SC_14NB= 0.5576 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 297.36 PRESS = 0.0 - Etot = -15248.7687 EKtot = 3509.6606 EPtot = -18758.4293 - BOND = 31.9702 ANGLE = 22.6549 DIHED = 16.6439 - 1-4 NB = 13.2657 1-4 EEL = -638.8166 VDWAALS = 2625.9463 - EELEC = -20830.0938 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60396.9845 - Density = 0.9828 - DV/DL = -32.9366 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 297.26 PRESS = 0.0 - Etot = -15243.6788 EKtot = 3514.7505 EPtot = -18758.4293 - BOND = 31.9702 ANGLE = 22.6549 DIHED = 16.6439 - 1-4 NB = 13.2657 1-4 EEL = -638.8166 VDWAALS = 2625.9463 - EELEC = -20830.0938 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60396.9845 - Density = 0.9840 - DV/DL = -32.9366 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 264.40 - SC_Etot= 5.5169 SC_EKtot= 5.5169 SC_EPtot = 0.0000 - SC_BOND= 1.3338 SC_ANGLE= 1.9263 SC_DIHED = 5.1232 - SC_14NB= 0.6617 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 299.33 PRESS = 0.0 - Etot = -15457.8230 EKtot = 3532.9695 EPtot = -18990.7925 - BOND = 25.9394 ANGLE = 16.5656 DIHED = 16.2392 - 1-4 NB = 15.0724 1-4 EEL = -638.1870 VDWAALS = 2737.3204 - EELEC = -21163.7424 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60365.6950 - Density = 0.9833 - DV/DL = -21.6978 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 299.28 PRESS = 0.0 - Etot = -15452.1716 EKtot = 3538.6208 EPtot = -18990.7925 - BOND = 25.9394 ANGLE = 16.5656 DIHED = 16.2392 - 1-4 NB = 15.0724 1-4 EEL = -638.1870 VDWAALS = 2737.3204 - EELEC = -21163.7424 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60365.6950 - Density = 0.9845 - DV/DL = -21.6978 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 279.68 - SC_Etot= 5.8356 SC_EKtot= 5.8356 SC_EPtot = 0.0000 - SC_BOND= 3.3898 SC_ANGLE= 2.4955 SC_DIHED = 3.2512 - SC_14NB= 0.5032 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 302.86 PRESS = 0.0 - Etot = -15345.7445 EKtot = 3574.6621 EPtot = -18920.4066 - BOND = 24.3180 ANGLE = 17.0742 DIHED = 17.1685 - 1-4 NB = 15.4910 1-4 EEL = -640.8831 VDWAALS = 2778.9882 - EELEC = -21132.5634 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60286.4438 - Density = 0.9846 - DV/DL = -11.3127 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 303.28 PRESS = 0.0 - Etot = -15334.5448 EKtot = 3585.8618 EPtot = -18920.4066 - BOND = 24.3180 ANGLE = 17.0742 DIHED = 17.1685 - 1-4 NB = 15.4910 1-4 EEL = -640.8831 VDWAALS = 2778.9882 - EELEC = -21132.5634 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60286.4438 - Density = 0.9858 - DV/DL = -11.3127 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 575.54 - SC_Etot= 12.0089 SC_EKtot= 12.0089 SC_EPtot = 0.0000 - SC_BOND= 2.8337 SC_ANGLE= 1.5604 SC_DIHED = 4.6314 - SC_14NB= 0.8207 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 306.76 PRESS = 0.0 - Etot = -15343.3191 EKtot = 3620.6606 EPtot = -18963.9798 - BOND = 26.4304 ANGLE = 15.9167 DIHED = 17.2462 - 1-4 NB = 15.3207 1-4 EEL = -641.8449 VDWAALS = 2748.2456 - EELEC = -21145.2944 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60226.4923 - Density = 0.9856 - DV/DL = -17.8668 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 306.64 PRESS = 0.0 - Etot = -15338.3304 EKtot = 3625.6494 EPtot = -18963.9798 - BOND = 26.4304 ANGLE = 15.9167 DIHED = 17.2462 - 1-4 NB = 15.3207 1-4 EEL = -641.8449 VDWAALS = 2748.2456 - EELEC = -21145.2944 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60226.4923 - Density = 0.9868 - DV/DL = -17.8668 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 242.52 - SC_Etot= 5.0604 SC_EKtot= 5.0604 SC_EPtot = 0.0000 - SC_BOND= 3.3046 SC_ANGLE= 2.5367 SC_DIHED = 4.6298 - SC_14NB= 0.5875 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 296.06 PRESS = 0.0 - Etot = -15370.2456 EKtot = 3494.4160 EPtot = -18864.6616 - BOND = 28.1148 ANGLE = 17.0761 DIHED = 21.7067 - 1-4 NB = 15.5049 1-4 EEL = -643.2265 VDWAALS = 2701.9827 - EELEC = -21005.8203 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60506.4366 - Density = 0.9810 - DV/DL = -26.2158 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 295.97 PRESS = 0.0 - Etot = -15365.1420 EKtot = 3499.5195 EPtot = -18864.6616 - BOND = 28.1148 ANGLE = 17.0761 DIHED = 21.7067 - 1-4 NB = 15.5049 1-4 EEL = -643.2265 VDWAALS = 2701.9827 - EELEC = -21005.8203 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60506.4366 - Density = 0.9823 - DV/DL = -26.2158 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 268.26 - SC_Etot= 5.5974 SC_EKtot= 5.5974 SC_EPtot = 0.0000 - SC_BOND= 3.7238 SC_ANGLE= 1.9456 SC_DIHED = 3.6493 - SC_14NB= 0.4434 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 292.59 PRESS = 0.0 - Etot = -15562.4550 EKtot = 3453.3726 EPtot = -19015.8276 - BOND = 32.7078 ANGLE = 26.8428 DIHED = 17.4865 - 1-4 NB = 15.1449 1-4 EEL = -642.0621 VDWAALS = 2803.3393 - EELEC = -21269.2867 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60582.4944 - Density = 0.9798 - DV/DL = -6.3311 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 292.35 PRESS = 0.0 - Etot = -15559.1049 EKtot = 3456.7227 EPtot = -19015.8276 - BOND = 32.7078 ANGLE = 26.8428 DIHED = 17.4865 - 1-4 NB = 15.1449 1-4 EEL = -642.0621 VDWAALS = 2803.3393 - EELEC = -21269.2867 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60582.4944 - Density = 0.9810 - DV/DL = -6.3311 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 200.40 - SC_Etot= 4.1815 SC_EKtot= 4.1815 SC_EPtot = 0.0000 - SC_BOND= 4.5961 SC_ANGLE= 1.9978 SC_DIHED = 3.0977 - SC_14NB= 0.5053 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 295.22 PRESS = 0.0 - Etot = -15543.6858 EKtot = 3484.4370 EPtot = -19028.1228 - BOND = 32.8296 ANGLE = 21.1894 DIHED = 15.7488 - 1-4 NB = 19.0497 1-4 EEL = -647.0819 VDWAALS = 2778.8724 - EELEC = -21248.7309 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60666.0776 - Density = 0.9785 - DV/DL = -23.2721 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 294.80 PRESS = 0.0 - Etot = -15542.4138 EKtot = 3485.7090 EPtot = -19028.1228 - BOND = 32.8296 ANGLE = 21.1894 DIHED = 15.7488 - 1-4 NB = 19.0497 1-4 EEL = -647.0819 VDWAALS = 2778.8724 - EELEC = -21248.7309 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60666.0776 - Density = 0.9797 - DV/DL = -23.2721 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 185.11 - SC_Etot= 3.8625 SC_EKtot= 3.8625 SC_EPtot = 0.0000 - SC_BOND= 1.5205 SC_ANGLE= 2.2553 SC_DIHED = 4.9901 - SC_14NB= 1.3764 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 297.85 PRESS = 0.0 - Etot = -15524.4670 EKtot = 3515.4602 EPtot = -19039.9272 - BOND = 29.0745 ANGLE = 15.0046 DIHED = 20.2658 - 1-4 NB = 12.7572 1-4 EEL = -632.4633 VDWAALS = 2786.5766 - EELEC = -21271.1425 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60829.5736 - Density = 0.9758 - DV/DL = -23.9735 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 297.86 PRESS = 0.0 - Etot = -15518.1037 EKtot = 3521.8235 EPtot = -19039.9272 - BOND = 29.0745 ANGLE = 15.0046 DIHED = 20.2658 - 1-4 NB = 12.7572 1-4 EEL = -632.4633 VDWAALS = 2786.5766 - EELEC = -21271.1425 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60829.5736 - Density = 0.9770 - DV/DL = -23.9735 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 320.63 - SC_Etot= 6.6901 SC_EKtot= 6.6901 SC_EPtot = 0.0000 - SC_BOND= 1.0165 SC_ANGLE= 2.8686 SC_DIHED = 3.8066 - SC_14NB= 1.2971 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 302.35 PRESS = 0.0 - Etot = -15399.4231 EKtot = 3568.5947 EPtot = -18968.0178 - BOND = 23.6185 ANGLE = 19.4122 DIHED = 10.3464 - 1-4 NB = 12.4266 1-4 EEL = -628.0491 VDWAALS = 2669.9046 - EELEC = -21075.6771 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60503.4259 - Density = 0.9811 - DV/DL = -27.3448 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 302.12 PRESS = 0.0 - Etot = -15395.8044 EKtot = 3572.2134 EPtot = -18968.0178 - BOND = 23.6185 ANGLE = 19.4122 DIHED = 10.3464 - 1-4 NB = 12.4266 1-4 EEL = -628.0491 VDWAALS = 2669.9046 - EELEC = -21075.6771 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60503.4259 - Density = 0.9823 - DV/DL = -27.3448 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 189.98 - SC_Etot= 3.9641 SC_EKtot= 3.9641 SC_EPtot = 0.0000 - SC_BOND= 1.6180 SC_ANGLE= 2.4340 SC_DIHED = 3.1095 - SC_14NB= 0.2267 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 299.08 PRESS = 0.0 - Etot = -15540.5247 EKtot = 3530.0388 EPtot = -19070.5636 - BOND = 35.3093 ANGLE = 14.1969 DIHED = 21.1733 - 1-4 NB = 14.2467 1-4 EEL = -642.5908 VDWAALS = 2820.2802 - EELEC = -21333.1792 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60384.3250 - Density = 0.9830 - DV/DL = -18.6523 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 299.06 PRESS = 0.0 - Etot = -15534.5482 EKtot = 3536.0154 EPtot = -19070.5636 - BOND = 35.3093 ANGLE = 14.1969 DIHED = 21.1733 - 1-4 NB = 14.2467 1-4 EEL = -642.5908 VDWAALS = 2820.2802 - EELEC = -21333.1792 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60384.3250 - Density = 0.9842 - DV/DL = -18.6523 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 305.90 - SC_Etot= 6.3827 SC_EKtot= 6.3827 SC_EPtot = 0.0000 - SC_BOND= 0.3942 SC_ANGLE= 2.1499 SC_DIHED = 3.8199 - SC_14NB= 1.0068 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 298.19 PRESS = 0.0 - Etot = -15604.7070 EKtot = 3519.5176 EPtot = -19124.2246 - BOND = 30.5068 ANGLE = 18.5810 DIHED = 13.3144 - 1-4 NB = 12.1146 1-4 EEL = -634.4028 VDWAALS = 2910.5014 - EELEC = -21474.8399 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59959.3898 - Density = 0.9900 - DV/DL = -18.3136 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 297.98 PRESS = 0.0 - Etot = -15600.9321 EKtot = 3523.2925 EPtot = -19124.2246 - BOND = 30.5068 ANGLE = 18.5810 DIHED = 13.3144 - 1-4 NB = 12.1146 1-4 EEL = -634.4028 VDWAALS = 2910.5014 - EELEC = -21474.8399 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59959.3898 - Density = 0.9912 - DV/DL = -18.3136 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 209.87 - SC_Etot= 4.3791 SC_EKtot= 4.3791 SC_EPtot = 0.0000 - SC_BOND= 4.1753 SC_ANGLE= 6.7824 SC_DIHED = 3.1893 - SC_14NB= 0.4350 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 297.61 PRESS = 0.0 - Etot = -15436.1634 EKtot = 3512.6738 EPtot = -18948.8372 - BOND = 28.1321 ANGLE = 24.9878 DIHED = 10.5527 - 1-4 NB = 17.2370 1-4 EEL = -640.6268 VDWAALS = 2728.9370 - EELEC = -21118.0569 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60070.3612 - Density = 0.9882 - DV/DL = -12.4446 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 297.37 PRESS = 0.0 - Etot = -15432.7752 EKtot = 3516.0620 EPtot = -18948.8372 - BOND = 28.1321 ANGLE = 24.9878 DIHED = 10.5527 - 1-4 NB = 17.2370 1-4 EEL = -640.6268 VDWAALS = 2728.9370 - EELEC = -21118.0569 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60070.3612 - Density = 0.9894 - DV/DL = -12.4446 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 192.09 - SC_Etot= 4.0081 SC_EKtot= 4.0081 SC_EPtot = 0.0000 - SC_BOND= 3.6429 SC_ANGLE= 2.2877 SC_DIHED = 3.1165 - SC_14NB= 0.3899 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 306.71 PRESS = 0.0 - Etot = -15365.4301 EKtot = 3620.0337 EPtot = -18985.4638 - BOND = 31.4262 ANGLE = 19.1165 DIHED = 12.5256 - 1-4 NB = 17.5456 1-4 EEL = -643.8236 VDWAALS = 2779.8234 - EELEC = -21202.0775 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60366.2127 - Density = 0.9833 - DV/DL = -38.5890 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 306.81 PRESS = 0.0 - Etot = -15357.8361 EKtot = 3627.6277 EPtot = -18985.4638 - BOND = 31.4262 ANGLE = 19.1165 DIHED = 12.5256 - 1-4 NB = 17.5456 1-4 EEL = -643.8236 VDWAALS = 2779.8234 - EELEC = -21202.0775 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60366.2127 - Density = 0.9845 - DV/DL = -38.5890 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 383.93 - SC_Etot= 8.0109 SC_EKtot= 8.0109 SC_EPtot = 0.0000 - SC_BOND= 2.8025 SC_ANGLE= 2.5080 SC_DIHED = 6.0019 - SC_14NB= 0.4203 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 297.50 PRESS = 0.0 - Etot = -15520.2729 EKtot = 3511.3850 EPtot = -19031.6579 - BOND = 28.2140 ANGLE = 17.4603 DIHED = 15.3571 - 1-4 NB = 15.2807 1-4 EEL = -645.2880 VDWAALS = 2822.2546 - EELEC = -21284.9366 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59823.4153 - Density = 0.9922 - DV/DL = -20.1986 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 297.49 PRESS = 0.0 - Etot = -15514.1596 EKtot = 3517.4983 EPtot = -19031.6579 - BOND = 28.2140 ANGLE = 17.4603 DIHED = 15.3571 - 1-4 NB = 15.2807 1-4 EEL = -645.2880 VDWAALS = 2822.2546 - EELEC = -21284.9366 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59823.4153 - Density = 0.9935 - DV/DL = -20.1986 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 328.03 - SC_Etot= 6.8446 SC_EKtot= 6.8446 SC_EPtot = 0.0000 - SC_BOND= 1.8866 SC_ANGLE= 2.3109 SC_DIHED = 3.2750 - SC_14NB= 0.6035 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 301.80 PRESS = 0.0 - Etot = -15465.2801 EKtot = 3562.1711 EPtot = -19027.4513 - BOND = 24.3994 ANGLE = 23.0107 DIHED = 14.6524 - 1-4 NB = 15.5980 1-4 EEL = -640.7441 VDWAALS = 2772.0460 - EELEC = -21236.4137 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59821.3701 - Density = 0.9923 - DV/DL = -17.8542 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 301.58 PRESS = 0.0 - Etot = -15461.6417 EKtot = 3565.8096 EPtot = -19027.4513 - BOND = 24.3994 ANGLE = 23.0107 DIHED = 14.6524 - 1-4 NB = 15.5980 1-4 EEL = -640.7441 VDWAALS = 2772.0460 - EELEC = -21236.4137 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59821.3701 - Density = 0.9935 - DV/DL = -17.8542 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 185.61 - SC_Etot= 3.8728 SC_EKtot= 3.8728 SC_EPtot = 0.0000 - SC_BOND= 2.7033 SC_ANGLE= 3.3553 SC_DIHED = 4.9606 - SC_14NB= 0.4409 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 302.35 PRESS = 0.0 - Etot = -15500.0734 EKtot = 3568.5903 EPtot = -19068.6638 - BOND = 23.7615 ANGLE = 17.9170 DIHED = 16.9021 - 1-4 NB = 15.7445 1-4 EEL = -637.9500 VDWAALS = 2744.0060 - EELEC = -21249.0449 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59909.5411 - Density = 0.9908 - DV/DL = -17.9875 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 302.13 PRESS = 0.0 - Etot = -15496.3117 EKtot = 3572.3521 EPtot = -19068.6638 - BOND = 23.7615 ANGLE = 17.9170 DIHED = 16.9021 - 1-4 NB = 15.7445 1-4 EEL = -637.9500 VDWAALS = 2744.0060 - EELEC = -21249.0449 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59909.5411 - Density = 0.9920 - DV/DL = -17.9875 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 282.71 - SC_Etot= 5.8989 SC_EKtot= 5.8989 SC_EPtot = 0.0000 - SC_BOND= 2.2374 SC_ANGLE= 3.4944 SC_DIHED = 2.8600 - SC_14NB= 0.4755 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 297.04 PRESS = 0.0 - Etot = -15412.6937 EKtot = 3505.9805 EPtot = -18918.6742 - BOND = 25.7407 ANGLE = 21.7312 DIHED = 15.2804 - 1-4 NB = 16.7044 1-4 EEL = -638.4390 VDWAALS = 2784.6677 - EELEC = -21144.3595 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60425.8499 - Density = 0.9824 - DV/DL = -33.3553 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 297.02 PRESS = 0.0 - Etot = -15406.8080 EKtot = 3511.8662 EPtot = -18918.6742 - BOND = 25.7407 ANGLE = 21.7312 DIHED = 15.2804 - 1-4 NB = 16.7044 1-4 EEL = -638.4390 VDWAALS = 2784.6677 - EELEC = -21144.3595 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60425.8499 - Density = 0.9836 - DV/DL = -33.3553 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 304.56 - SC_Etot= 6.3548 SC_EKtot= 6.3548 SC_EPtot = 0.0000 - SC_BOND= 1.8540 SC_ANGLE= 6.6501 SC_DIHED = 3.7604 - SC_14NB= 0.3031 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 294.36 PRESS = 0.0 - Etot = -15464.8201 EKtot = 3474.3220 EPtot = -18939.1421 - BOND = 28.9368 ANGLE = 16.2294 DIHED = 26.1333 - 1-4 NB = 16.6579 1-4 EEL = -646.3624 VDWAALS = 2823.8513 - EELEC = -21204.5884 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60228.9463 - Density = 0.9856 - DV/DL = -2.7356 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 294.50 PRESS = 0.0 - Etot = -15457.0501 EKtot = 3482.0920 EPtot = -18939.1421 - BOND = 28.9368 ANGLE = 16.2294 DIHED = 26.1333 - 1-4 NB = 16.6579 1-4 EEL = -646.3624 VDWAALS = 2823.8513 - EELEC = -21204.5884 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60228.9463 - Density = 0.9868 - DV/DL = -2.7356 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 393.64 - SC_Etot= 8.2134 SC_EKtot= 8.2134 SC_EPtot = 0.0000 - SC_BOND= 2.9134 SC_ANGLE= 3.9387 SC_DIHED = 3.2748 - SC_14NB= 0.7508 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 305.67 PRESS = 0.0 - Etot = -15439.4586 EKtot = 3607.7454 EPtot = -19047.2039 - BOND = 25.4220 ANGLE = 17.6260 DIHED = 17.9270 - 1-4 NB = 15.2347 1-4 EEL = -637.0832 VDWAALS = 2711.7586 - EELEC = -21198.0891 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60061.4077 - Density = 0.9883 - DV/DL = -24.4156 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 305.71 PRESS = 0.0 - Etot = -15432.5479 EKtot = 3614.6560 EPtot = -19047.2039 - BOND = 25.4220 ANGLE = 17.6260 DIHED = 17.9270 - 1-4 NB = 15.2347 1-4 EEL = -637.0832 VDWAALS = 2711.7586 - EELEC = -21198.0891 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60061.4077 - Density = 0.9895 - DV/DL = -24.4156 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 348.33 - SC_Etot= 7.2680 SC_EKtot= 7.2680 SC_EPtot = 0.0000 - SC_BOND= 4.6102 SC_ANGLE= 3.3668 SC_DIHED = 4.7824 - SC_14NB= 0.3471 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 299.56 PRESS = 0.0 - Etot = -15434.6534 EKtot = 3535.6812 EPtot = -18970.3346 - BOND = 26.3052 ANGLE = 26.1483 DIHED = 25.3007 - 1-4 NB = 16.5361 1-4 EEL = -640.6639 VDWAALS = 2863.5717 - EELEC = -21287.5328 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59922.2867 - Density = 0.9906 - DV/DL = -18.3376 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 299.41 PRESS = 0.0 - Etot = -15430.1783 EKtot = 3540.1562 EPtot = -18970.3346 - BOND = 26.3052 ANGLE = 26.1483 DIHED = 25.3007 - 1-4 NB = 16.5361 1-4 EEL = -640.6639 VDWAALS = 2863.5717 - EELEC = -21287.5328 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59922.2867 - Density = 0.9918 - DV/DL = -18.3376 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 223.30 - SC_Etot= 4.6592 SC_EKtot= 4.6592 SC_EPtot = 0.0000 - SC_BOND= 3.1605 SC_ANGLE= 3.2381 SC_DIHED = 3.3152 - SC_14NB= 1.0054 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 293.41 PRESS = 0.0 - Etot = -15493.7336 EKtot = 3463.1106 EPtot = -18956.8441 - BOND = 30.9901 ANGLE = 24.3660 DIHED = 16.7475 - 1-4 NB = 12.8302 1-4 EEL = -640.2114 VDWAALS = 2802.1008 - EELEC = -21203.6673 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60778.8536 - Density = 0.9767 - DV/DL = -19.2539 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 293.39 PRESS = 0.0 - Etot = -15487.9145 EKtot = 3468.9297 EPtot = -18956.8441 - BOND = 30.9901 ANGLE = 24.3660 DIHED = 16.7475 - 1-4 NB = 12.8302 1-4 EEL = -640.2114 VDWAALS = 2802.1008 - EELEC = -21203.6673 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60778.8536 - Density = 0.9779 - DV/DL = -19.2539 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 286.81 - SC_Etot= 5.9844 SC_EKtot= 5.9844 SC_EPtot = 0.0000 - SC_BOND= 1.8167 SC_ANGLE= 3.7461 SC_DIHED = 4.4725 - SC_14NB= 0.5174 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 296.84 PRESS = 0.0 - Etot = -15390.1999 EKtot = 3503.5554 EPtot = -18893.7554 - BOND = 28.3884 ANGLE = 15.6469 DIHED = 20.1216 - 1-4 NB = 15.1019 1-4 EEL = -639.0612 VDWAALS = 2792.6677 - EELEC = -21126.6207 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60469.0178 - Density = 0.9817 - DV/DL = -18.4404 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 296.89 PRESS = 0.0 - Etot = -15383.3420 EKtot = 3510.4133 EPtot = -18893.7554 - BOND = 28.3884 ANGLE = 15.6469 DIHED = 20.1216 - 1-4 NB = 15.1019 1-4 EEL = -639.0612 VDWAALS = 2792.6677 - EELEC = -21126.6207 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60469.0178 - Density = 0.9829 - DV/DL = -18.4404 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 383.14 - SC_Etot= 7.9944 SC_EKtot= 7.9944 SC_EPtot = 0.0000 - SC_BOND= 1.7604 SC_ANGLE= 4.2391 SC_DIHED = 4.8904 - SC_14NB= 0.5513 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 299.14 PRESS = 0.0 - Etot = -15402.3480 EKtot = 3530.6758 EPtot = -18933.0238 - BOND = 26.3661 ANGLE = 22.9768 DIHED = 17.4713 - 1-4 NB = 14.4588 1-4 EEL = -641.5378 VDWAALS = 2758.3004 - EELEC = -21131.0595 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60168.3420 - Density = 0.9866 - DV/DL = -15.4226 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 299.16 PRESS = 0.0 - Etot = -15395.8534 EKtot = 3537.1704 EPtot = -18933.0238 - BOND = 26.3661 ANGLE = 22.9768 DIHED = 17.4713 - 1-4 NB = 14.4588 1-4 EEL = -641.5378 VDWAALS = 2758.3004 - EELEC = -21131.0595 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60168.3420 - Density = 0.9878 - DV/DL = -15.4226 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 365.79 - SC_Etot= 7.6323 SC_EKtot= 7.6323 SC_EPtot = 0.0000 - SC_BOND= 1.5055 SC_ANGLE= 3.2184 SC_DIHED = 3.4573 - SC_14NB= 0.6965 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 301.57 PRESS = 0.0 - Etot = -15426.2773 EKtot = 3559.4336 EPtot = -18985.7109 - BOND = 31.9981 ANGLE = 19.6077 DIHED = 18.6063 - 1-4 NB = 14.2865 1-4 EEL = -641.5600 VDWAALS = 2716.4642 - EELEC = -21145.1136 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60043.1119 - Density = 0.9886 - DV/DL = -26.2065 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 301.42 PRESS = 0.0 - Etot = -15421.7666 EKtot = 3563.9443 EPtot = -18985.7109 - BOND = 31.9981 ANGLE = 19.6077 DIHED = 18.6063 - 1-4 NB = 14.2865 1-4 EEL = -641.5600 VDWAALS = 2716.4642 - EELEC = -21145.1136 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60043.1119 - Density = 0.9898 - DV/DL = -26.2065 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 264.61 - SC_Etot= 5.5212 SC_EKtot= 5.5212 SC_EPtot = 0.0000 - SC_BOND= 3.4542 SC_ANGLE= 5.5036 SC_DIHED = 4.3872 - SC_14NB= 0.4567 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 303.09 PRESS = 0.0 - Etot = -15413.6820 EKtot = 3577.3584 EPtot = -18991.0404 - BOND = 28.4372 ANGLE = 31.5423 DIHED = 13.3261 - 1-4 NB = 15.5202 1-4 EEL = -645.0176 VDWAALS = 2825.1035 - EELEC = -21259.9522 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59666.9217 - Density = 0.9949 - DV/DL = -26.8618 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 302.89 PRESS = 0.0 - Etot = -15409.7568 EKtot = 3581.2837 EPtot = -18991.0404 - BOND = 28.4372 ANGLE = 31.5423 DIHED = 13.3261 - 1-4 NB = 15.5202 1-4 EEL = -645.0176 VDWAALS = 2825.1035 - EELEC = -21259.9522 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59666.9217 - Density = 0.9961 - DV/DL = -26.8618 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 273.85 - SC_Etot= 5.7140 SC_EKtot= 5.7140 SC_EPtot = 0.0000 - SC_BOND= 2.1810 SC_ANGLE= 2.1539 SC_DIHED = 5.3626 - SC_14NB= 0.4937 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 300.18 PRESS = 0.0 - Etot = -15407.5300 EKtot = 3542.9956 EPtot = -18950.5256 - BOND = 28.3141 ANGLE = 17.2483 DIHED = 14.2718 - 1-4 NB = 14.5204 1-4 EEL = -637.0873 VDWAALS = 2776.4835 - EELEC = -21164.2764 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60080.6060 - Density = 0.9880 - DV/DL = -12.2482 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 300.01 PRESS = 0.0 - Etot = -15403.3142 EKtot = 3547.2114 EPtot = -18950.5256 - BOND = 28.3141 ANGLE = 17.2483 DIHED = 14.2718 - 1-4 NB = 14.5204 1-4 EEL = -637.0873 VDWAALS = 2776.4835 - EELEC = -21164.2764 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60080.6060 - Density = 0.9892 - DV/DL = -12.2482 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 253.92 - SC_Etot= 5.2982 SC_EKtot= 5.2982 SC_EPtot = 0.0000 - SC_BOND= 4.7500 SC_ANGLE= 1.4827 SC_DIHED = 2.9951 - SC_14NB= 1.0748 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 302.30 PRESS = 0.0 - Etot = -15405.6091 EKtot = 3568.0146 EPtot = -18973.6238 - BOND = 26.9994 ANGLE = 19.2941 DIHED = 15.2987 - 1-4 NB = 13.9283 1-4 EEL = -640.5353 VDWAALS = 2848.5944 - EELEC = -21257.2035 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60342.0191 - Density = 0.9837 - DV/DL = -21.9651 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 302.08 PRESS = 0.0 - Etot = -15401.9248 EKtot = 3571.6990 EPtot = -18973.6238 - BOND = 26.9994 ANGLE = 19.2941 DIHED = 15.2987 - 1-4 NB = 13.9283 1-4 EEL = -640.5353 VDWAALS = 2848.5944 - EELEC = -21257.2035 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60342.0191 - Density = 0.9849 - DV/DL = -21.9651 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 201.38 - SC_Etot= 4.2018 SC_EKtot= 4.2018 SC_EPtot = 0.0000 - SC_BOND= 1.4375 SC_ANGLE= 5.4536 SC_DIHED = 5.8034 - SC_14NB= 0.2410 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 300.28 PRESS = 0.0 - Etot = -15491.4466 EKtot = 3544.1492 EPtot = -19035.5958 - BOND = 24.0147 ANGLE = 21.5422 DIHED = 18.6422 - 1-4 NB = 17.4561 1-4 EEL = -645.3726 VDWAALS = 2808.9821 - EELEC = -21280.8606 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59875.7666 - Density = 0.9914 - DV/DL = -24.4069 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 300.28 PRESS = 0.0 - Etot = -15485.1876 EKtot = 3550.4082 EPtot = -19035.5958 - BOND = 24.0147 ANGLE = 21.5422 DIHED = 18.6422 - 1-4 NB = 17.4561 1-4 EEL = -645.3726 VDWAALS = 2808.9821 - EELEC = -21280.8606 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59875.7666 - Density = 0.9926 - DV/DL = -24.4069 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 373.14 - SC_Etot= 7.7857 SC_EKtot= 7.7857 SC_EPtot = 0.0000 - SC_BOND= 4.5325 SC_ANGLE= 1.2493 SC_DIHED = 4.4119 - SC_14NB= 1.0501 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 299.77 PRESS = 0.0 - Etot = -15459.4897 EKtot = 3538.1855 EPtot = -18997.6753 - BOND = 30.7559 ANGLE = 20.6163 DIHED = 15.8840 - 1-4 NB = 13.7934 1-4 EEL = -641.2884 VDWAALS = 2686.7082 - EELEC = -21124.1447 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59901.4785 - Density = 0.9910 - DV/DL = -15.2147 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 299.88 PRESS = 0.0 - Etot = -15451.9072 EKtot = 3545.7681 EPtot = -18997.6753 - BOND = 30.7559 ANGLE = 20.6163 DIHED = 15.8840 - 1-4 NB = 13.7934 1-4 EEL = -641.2884 VDWAALS = 2686.7082 - EELEC = -21124.1447 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59901.4785 - Density = 0.9922 - DV/DL = -15.2147 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 400.51 - SC_Etot= 8.3568 SC_EKtot= 8.3568 SC_EPtot = 0.0000 - SC_BOND= 2.4189 SC_ANGLE= 3.5291 SC_DIHED = 2.9483 - SC_14NB= 0.6549 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 299.25 PRESS = 0.0 - Etot = -15413.2117 EKtot = 3532.0808 EPtot = -18945.2925 - BOND = 28.0197 ANGLE = 24.2962 DIHED = 11.8483 - 1-4 NB = 14.8636 1-4 EEL = -637.9179 VDWAALS = 2879.6422 - EELEC = -21266.0445 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59747.5400 - Density = 0.9935 - DV/DL = -23.0800 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 299.33 PRESS = 0.0 - Etot = -15406.1289 EKtot = 3539.1636 EPtot = -18945.2925 - BOND = 28.0197 ANGLE = 24.2962 DIHED = 11.8483 - 1-4 NB = 14.8636 1-4 EEL = -637.9179 VDWAALS = 2879.6422 - EELEC = -21266.0445 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59747.5400 - Density = 0.9947 - DV/DL = -23.0800 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 344.35 - SC_Etot= 7.1850 SC_EKtot= 7.1850 SC_EPtot = 0.0000 - SC_BOND= 3.1132 SC_ANGLE= 1.8501 SC_DIHED = 5.3150 - SC_14NB= 0.8363 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 296.09 PRESS = 0.0 - Etot = -15501.6778 EKtot = 3494.6797 EPtot = -18996.3575 - BOND = 27.9900 ANGLE = 22.1161 DIHED = 22.9316 - 1-4 NB = 14.3268 1-4 EEL = -643.4350 VDWAALS = 2856.1102 - EELEC = -21296.3972 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59674.7880 - Density = 0.9947 - DV/DL = -25.3809 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 296.15 PRESS = 0.0 - Etot = -15494.7804 EKtot = 3501.5771 EPtot = -18996.3575 - BOND = 27.9900 ANGLE = 22.1161 DIHED = 22.9316 - 1-4 NB = 14.3268 1-4 EEL = -643.4350 VDWAALS = 2856.1102 - EELEC = -21296.3972 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59674.7880 - Density = 0.9959 - DV/DL = -25.3809 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 430.67 - SC_Etot= 8.9862 SC_EKtot= 8.9862 SC_EPtot = 0.0000 - SC_BOND= 1.6119 SC_ANGLE= 3.1826 SC_DIHED = 5.2691 - SC_14NB= 1.0468 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 300.21 PRESS = 0.0 - Etot = -15447.4175 EKtot = 3543.3384 EPtot = -18990.7559 - BOND = 24.6581 ANGLE = 24.1310 DIHED = 21.5453 - 1-4 NB = 15.8425 1-4 EEL = -642.5041 VDWAALS = 2621.8351 - EELEC = -21056.2638 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60080.0197 - Density = 0.9880 - DV/DL = -28.0171 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 300.12 PRESS = 0.0 - Etot = -15442.1553 EKtot = 3548.6006 EPtot = -18990.7559 - BOND = 24.6581 ANGLE = 24.1310 DIHED = 21.5453 - 1-4 NB = 15.8425 1-4 EEL = -642.5041 VDWAALS = 2621.8351 - EELEC = -21056.2638 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60080.0197 - Density = 0.9892 - DV/DL = -28.0171 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 266.46 - SC_Etot= 5.5599 SC_EKtot= 5.5599 SC_EPtot = 0.0000 - SC_BOND= 2.4938 SC_ANGLE= 4.7507 SC_DIHED = 4.1154 - SC_14NB= 0.0528 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 299.20 PRESS = 0.0 - Etot = -15431.9842 EKtot = 3531.4346 EPtot = -18963.4187 - BOND = 22.5515 ANGLE = 21.0291 DIHED = 13.7750 - 1-4 NB = 14.5524 1-4 EEL = -635.8464 VDWAALS = 2654.9240 - EELEC = -21054.4043 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60616.9619 - Density = 0.9793 - DV/DL = -18.9288 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 299.34 PRESS = 0.0 - Etot = -15424.1348 EKtot = 3539.2839 EPtot = -18963.4187 - BOND = 22.5515 ANGLE = 21.0291 DIHED = 13.7750 - 1-4 NB = 14.5524 1-4 EEL = -635.8464 VDWAALS = 2654.9240 - EELEC = -21054.4043 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60616.9619 - Density = 0.9805 - DV/DL = -18.9288 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 389.17 - SC_Etot= 8.1202 SC_EKtot= 8.1202 SC_EPtot = 0.0000 - SC_BOND= 4.7987 SC_ANGLE= 6.6711 SC_DIHED = 3.8668 - SC_14NB= 1.2782 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 296.91 PRESS = 0.0 - Etot = -15562.1927 EKtot = 3504.3545 EPtot = -19066.5472 - BOND = 29.7677 ANGLE = 20.5509 DIHED = 21.5544 - 1-4 NB = 15.7375 1-4 EEL = -633.1697 VDWAALS = 2779.2526 - EELEC = -21300.2405 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60681.6859 - Density = 0.9782 - DV/DL = -22.7802 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 297.27 PRESS = 0.0 - Etot = -15551.7005 EKtot = 3514.8467 EPtot = -19066.5472 - BOND = 29.7677 ANGLE = 20.5509 DIHED = 21.5544 - 1-4 NB = 15.7375 1-4 EEL = -633.1697 VDWAALS = 2779.2526 - EELEC = -21300.2405 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60681.6859 - Density = 0.9794 - DV/DL = -22.7802 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 508.51 - SC_Etot= 10.6102 SC_EKtot= 10.6102 SC_EPtot = 0.0000 - SC_BOND= 2.5239 SC_ANGLE= 2.7628 SC_DIHED = 3.8317 - SC_14NB= 0.1515 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 305.33 PRESS = 0.0 - Etot = -15389.6286 EKtot = 3603.8193 EPtot = -18993.4480 - BOND = 32.7794 ANGLE = 17.2088 DIHED = 13.4917 - 1-4 NB = 14.2322 1-4 EEL = -641.2126 VDWAALS = 2809.1171 - EELEC = -21239.0645 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60614.0389 - Density = 0.9793 - DV/DL = -19.8573 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 305.24 PRESS = 0.0 - Etot = -15384.3901 EKtot = 3609.0579 EPtot = -18993.4480 - BOND = 32.7794 ANGLE = 17.2088 DIHED = 13.4917 - 1-4 NB = 14.2322 1-4 EEL = -641.2126 VDWAALS = 2809.1171 - EELEC = -21239.0645 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60614.0389 - Density = 0.9805 - DV/DL = -19.8573 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 273.95 - SC_Etot= 5.7161 SC_EKtot= 5.7161 SC_EPtot = 0.0000 - SC_BOND= 5.4454 SC_ANGLE= 2.7242 SC_DIHED = 7.7355 - SC_14NB= 1.2430 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 294.32 PRESS = 0.0 - Etot = -15529.0945 EKtot = 3473.8442 EPtot = -19002.9388 - BOND = 26.0540 ANGLE = 25.7042 DIHED = 14.3400 - 1-4 NB = 15.5052 1-4 EEL = -637.8219 VDWAALS = 2705.7668 - EELEC = -21152.4871 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60027.8198 - Density = 0.9889 - DV/DL = -27.3623 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 294.20 PRESS = 0.0 - Etot = -15524.3699 EKtot = 3478.5688 EPtot = -19002.9388 - BOND = 26.0540 ANGLE = 25.7042 DIHED = 14.3400 - 1-4 NB = 15.5052 1-4 EEL = -637.8219 VDWAALS = 2705.7668 - EELEC = -21152.4871 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60027.8198 - Density = 0.9901 - DV/DL = -27.3623 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 269.85 - SC_Etot= 5.6307 SC_EKtot= 5.6307 SC_EPtot = 0.0000 - SC_BOND= 1.2679 SC_ANGLE= 2.1124 SC_DIHED = 4.5525 - SC_14NB= 0.9058 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 298.64 PRESS = 0.0 - Etot = -15426.1576 EKtot = 3524.8135 EPtot = -18950.9711 - BOND = 30.0011 ANGLE = 23.7048 DIHED = 20.9595 - 1-4 NB = 14.8693 1-4 EEL = -637.1700 VDWAALS = 2746.6909 - EELEC = -21150.0267 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60448.9159 - Density = 0.9820 - DV/DL = -13.1687 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 298.77 PRESS = 0.0 - Etot = -15418.4164 EKtot = 3532.5547 EPtot = -18950.9711 - BOND = 30.0011 ANGLE = 23.7048 DIHED = 20.9595 - 1-4 NB = 14.8693 1-4 EEL = -637.1700 VDWAALS = 2746.6909 - EELEC = -21150.0267 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60448.9159 - Density = 0.9832 - DV/DL = -13.1687 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 376.78 - SC_Etot= 7.8618 SC_EKtot= 7.8618 SC_EPtot = 0.0000 - SC_BOND= 5.0923 SC_ANGLE= 2.5821 SC_DIHED = 3.3612 - SC_14NB= 0.4525 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 293.83 PRESS = 0.0 - Etot = -15458.1555 EKtot = 3468.0361 EPtot = -18926.1916 - BOND = 34.1363 ANGLE = 21.0032 DIHED = 13.4928 - 1-4 NB = 15.7811 1-4 EEL = -644.0940 VDWAALS = 2697.7535 - EELEC = -21064.2644 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60265.8485 - Density = 0.9850 - DV/DL = -21.2349 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 293.92 PRESS = 0.0 - Etot = -15450.8881 EKtot = 3475.3035 EPtot = -18926.1916 - BOND = 34.1363 ANGLE = 21.0032 DIHED = 13.4928 - 1-4 NB = 15.7811 1-4 EEL = -644.0940 VDWAALS = 2697.7535 - EELEC = -21064.2644 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60265.8485 - Density = 0.9862 - DV/DL = -21.2349 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 351.14 - SC_Etot= 7.3267 SC_EKtot= 7.3267 SC_EPtot = 0.0000 - SC_BOND= 6.2611 SC_ANGLE= 1.4724 SC_DIHED = 3.3786 - SC_14NB= 0.5424 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 298.25 PRESS = 0.0 - Etot = -15417.0318 EKtot = 3520.1655 EPtot = -18937.1973 - BOND = 29.3491 ANGLE = 23.8289 DIHED = 18.5938 - 1-4 NB = 15.6777 1-4 EEL = -636.9148 VDWAALS = 2685.9971 - EELEC = -21073.7290 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60684.4587 - Density = 0.9782 - DV/DL = -33.9463 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 297.98 PRESS = 0.0 - Etot = -15413.9339 EKtot = 3523.2634 EPtot = -18937.1973 - BOND = 29.3491 ANGLE = 23.8289 DIHED = 18.5938 - 1-4 NB = 15.6777 1-4 EEL = -636.9148 VDWAALS = 2685.9971 - EELEC = -21073.7290 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60684.4587 - Density = 0.9794 - DV/DL = -33.9463 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 188.85 - SC_Etot= 3.9405 SC_EKtot= 3.9405 SC_EPtot = 0.0000 - SC_BOND= 2.5474 SC_ANGLE= 3.0816 SC_DIHED = 5.3957 - SC_14NB= 0.1629 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 302.17 PRESS = 0.0 - Etot = -15361.3470 EKtot = 3566.5278 EPtot = -18927.8748 - BOND = 26.5176 ANGLE = 20.0314 DIHED = 14.9185 - 1-4 NB = 15.7940 1-4 EEL = -642.9414 VDWAALS = 2834.1604 - EELEC = -21196.3553 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60266.7244 - Density = 0.9849 - DV/DL = -20.5636 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 302.16 PRESS = 0.0 - Etot = -15355.1732 EKtot = 3572.7017 EPtot = -18927.8748 - BOND = 26.5176 ANGLE = 20.0314 DIHED = 14.9185 - 1-4 NB = 15.7940 1-4 EEL = -642.9414 VDWAALS = 2834.1604 - EELEC = -21196.3553 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60266.7244 - Density = 0.9862 - DV/DL = -20.5636 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 296.69 - SC_Etot= 6.1905 SC_EKtot= 6.1905 SC_EPtot = 0.0000 - SC_BOND= 4.2259 SC_ANGLE= 1.9063 SC_DIHED = 3.8385 - SC_14NB= 0.5797 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 303.34 PRESS = 0.0 - Etot = -15378.4015 EKtot = 3580.2852 EPtot = -18958.6866 - BOND = 36.6442 ANGLE = 16.5177 DIHED = 19.0326 - 1-4 NB = 15.7487 1-4 EEL = -646.9341 VDWAALS = 2765.0963 - EELEC = -21164.7921 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60150.1664 - Density = 0.9869 - DV/DL = -25.2895 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 303.02 PRESS = 0.0 - Etot = -15375.8654 EKtot = 3582.8213 EPtot = -18958.6866 - BOND = 36.6442 ANGLE = 16.5177 DIHED = 19.0326 - 1-4 NB = 15.7487 1-4 EEL = -646.9341 VDWAALS = 2765.0963 - EELEC = -21164.7921 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60150.1664 - Density = 0.9881 - DV/DL = -25.2895 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 157.18 - SC_Etot= 3.2795 SC_EKtot= 3.2795 SC_EPtot = 0.0000 - SC_BOND= 3.1379 SC_ANGLE= 4.2070 SC_DIHED = 5.7276 - SC_14NB= 0.8092 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 304.20 PRESS = 0.0 - Etot = -15425.8079 EKtot = 3590.4846 EPtot = -19016.2925 - BOND = 37.4222 ANGLE = 27.8739 DIHED = 18.2545 - 1-4 NB = 12.0012 1-4 EEL = -636.3942 VDWAALS = 2748.5413 - EELEC = -21223.9913 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60994.3799 - Density = 0.9732 - DV/DL = -7.0169 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 304.20 PRESS = 0.0 - Etot = -15419.4954 EKtot = 3596.7971 EPtot = -19016.2925 - BOND = 37.4222 ANGLE = 27.8739 DIHED = 18.2545 - 1-4 NB = 12.0012 1-4 EEL = -636.3942 VDWAALS = 2748.5413 - EELEC = -21223.9913 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60994.3799 - Density = 0.9744 - DV/DL = -7.0169 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 359.03 - SC_Etot= 7.4913 SC_EKtot= 7.4913 SC_EPtot = 0.0000 - SC_BOND= 1.5970 SC_ANGLE= 2.1524 SC_DIHED = 2.8103 - SC_14NB= 0.6732 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 301.64 PRESS = 0.0 - Etot = -15451.6884 EKtot = 3560.2856 EPtot = -19011.9740 - BOND = 26.5516 ANGLE = 23.3160 DIHED = 22.1127 - 1-4 NB = 13.0548 1-4 EEL = -635.0861 VDWAALS = 2846.1945 - EELEC = -21308.1174 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60884.0782 - Density = 0.9750 - DV/DL = -11.2080 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 301.49 PRESS = 0.0 - Etot = -15447.2197 EKtot = 3564.7544 EPtot = -19011.9740 - BOND = 26.5516 ANGLE = 23.3160 DIHED = 22.1127 - 1-4 NB = 13.0548 1-4 EEL = -635.0861 VDWAALS = 2846.1945 - EELEC = -21308.1174 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60884.0782 - Density = 0.9762 - DV/DL = -11.2080 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 288.52 - SC_Etot= 6.0200 SC_EKtot= 6.0200 SC_EPtot = 0.0000 - SC_BOND= 0.8827 SC_ANGLE= 3.8618 SC_DIHED = 6.2702 - SC_14NB= 0.4347 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 292.86 PRESS = 0.0 - Etot = -15460.3642 EKtot = 3456.5955 EPtot = -18916.9597 - BOND = 31.5161 ANGLE = 28.4905 DIHED = 11.7970 - 1-4 NB = 16.0241 1-4 EEL = -640.4139 VDWAALS = 2770.9087 - EELEC = -21135.2822 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60439.3389 - Density = 0.9821 - DV/DL = -17.6899 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 292.75 PRESS = 0.0 - Etot = -15455.5727 EKtot = 3461.3870 EPtot = -18916.9597 - BOND = 31.5161 ANGLE = 28.4905 DIHED = 11.7970 - 1-4 NB = 16.0241 1-4 EEL = -640.4139 VDWAALS = 2770.9087 - EELEC = -21135.2822 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60439.3389 - Density = 0.9833 - DV/DL = -17.6899 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 288.36 - SC_Etot= 6.0167 SC_EKtot= 6.0167 SC_EPtot = 0.0000 - SC_BOND= 3.6902 SC_ANGLE= 3.5935 SC_DIHED = 3.0079 - SC_14NB= 0.4365 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 294.85 PRESS = 0.0 - Etot = -15512.5480 EKtot = 3480.1055 EPtot = -18992.6534 - BOND = 28.4782 ANGLE = 22.3879 DIHED = 18.7543 - 1-4 NB = 13.4638 1-4 EEL = -639.8275 VDWAALS = 2734.3774 - EELEC = -21170.2875 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59812.6134 - Density = 0.9924 - DV/DL = -21.0421 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 294.70 PRESS = 0.0 - Etot = -15508.1798 EKtot = 3484.4736 EPtot = -18992.6534 - BOND = 28.4782 ANGLE = 22.3879 DIHED = 18.7543 - 1-4 NB = 13.4638 1-4 EEL = -639.8275 VDWAALS = 2734.3774 - EELEC = -21170.2875 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59812.6134 - Density = 0.9937 - DV/DL = -21.0421 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 226.73 - SC_Etot= 4.7309 SC_EKtot= 4.7309 SC_EPtot = 0.0000 - SC_BOND= 4.9399 SC_ANGLE= 1.3651 SC_DIHED = 4.5010 - SC_14NB= 0.7878 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 300.31 PRESS = 0.0 - Etot = -15429.6200 EKtot = 3544.5715 EPtot = -18974.1915 - BOND = 31.7333 ANGLE = 24.4738 DIHED = 11.1264 - 1-4 NB = 15.1188 1-4 EEL = -636.2517 VDWAALS = 2639.6455 - EELEC = -21060.0376 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60154.4712 - Density = 0.9868 - DV/DL = -18.7696 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 300.19 PRESS = 0.0 - Etot = -15424.7682 EKtot = 3549.4233 EPtot = -18974.1915 - BOND = 31.7333 ANGLE = 24.4738 DIHED = 11.1264 - 1-4 NB = 15.1188 1-4 EEL = -636.2517 VDWAALS = 2639.6455 - EELEC = -21060.0376 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60154.4712 - Density = 0.9880 - DV/DL = -18.7696 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 277.66 - SC_Etot= 5.7936 SC_EKtot= 5.7936 SC_EPtot = 0.0000 - SC_BOND= 4.4926 SC_ANGLE= 1.5878 SC_DIHED = 4.0027 - SC_14NB= 0.8401 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 -34.21140 -wrapping first mol.: 0.00000 0.00000 -34.21140 - -| TI region 1 - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 299.07 PRESS = 0.0 - Etot = -15454.2618 EKtot = 3529.8879 EPtot = -18984.1497 - BOND = 26.7039 ANGLE = 20.2265 DIHED = 19.7965 - 1-4 NB = 11.8619 1-4 EEL = -639.9228 VDWAALS = 2706.5981 - EELEC = -21129.4138 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60455.2499 - Density = 0.9819 - DV/DL = -15.4048 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 299.11 PRESS = 0.0 - Etot = -15447.5145 EKtot = 3536.6353 EPtot = -18984.1497 - BOND = 26.7039 ANGLE = 20.2265 DIHED = 19.7965 - 1-4 NB = 11.8619 1-4 EEL = -639.9228 VDWAALS = 2706.5981 - EELEC = -21129.4138 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60455.2499 - Density = 0.9831 - DV/DL = -15.4048 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 357.63 - SC_Etot= 7.4621 SC_EKtot= 7.4621 SC_EPtot = 0.0000 - SC_BOND= 1.2399 SC_ANGLE= 2.4260 SC_DIHED = 5.3479 - SC_14NB= 0.5193 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 299.09 PRESS = 0.0 - Etot = -15459.6323 EKtot = 3530.1770 EPtot = -18989.8094 - BOND = 28.8123 ANGLE = 20.1827 DIHED = 17.5606 - 1-4 NB = 15.2233 1-4 EEL = -639.8642 VDWAALS = 2774.6036 - EELEC = -21206.3277 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60244.0709 - Density = 0.9853 - DV/DL = -19.4413 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.78 PRESS = 0.0 - Etot = 74.1462 EKtot = 44.6634 EPtot = 62.6210 - BOND = 3.8588 ANGLE = 3.5919 DIHED = 3.6464 - 1-4 NB = 1.4561 1-4 EEL = 4.2832 VDWAALS = 68.7576 - EELEC = 103.6186 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 312.1415 - Density = 0.0051 - DV/DL = 7.9384 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 299.05 PRESS = 0.0 - Etot = -15453.8791 EKtot = 3535.9302 EPtot = -18989.8094 - BOND = 28.8123 ANGLE = 20.1827 DIHED = 17.5606 - 1-4 NB = 15.2233 1-4 EEL = -639.8642 VDWAALS = 2774.6036 - EELEC = -21206.3277 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60244.0709 - Density = 0.9866 - DV/DL = -19.4413 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 312.10 - SC_Etot= 17.3992 SC_EKtot= 6.5122 SC_EPtot = 10.8870 - SC_BOND= 2.9749 SC_ANGLE= 3.2153 SC_DIHED = 4.2086 - SC_14NB= 0.5982 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.78 PRESS = 0.0 - Etot = 74.1019 EKtot = 44.6687 EPtot = 62.6210 - BOND = 3.8588 ANGLE = 3.5919 DIHED = 3.6464 - 1-4 NB = 1.4561 1-4 EEL = 4.2832 VDWAALS = 68.7576 - EELEC = 103.6186 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 312.1415 - Density = 0.0051 - DV/DL = 7.9384 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 97.28 - SC_Etot= 3.2868 SC_EKtot= 2.0299 SC_EPtot = 2.6068 - SC_BOND= 1.6374 SC_ANGLE= 1.4199 SC_DIHED = 1.0603 - SC_14NB= 0.2946 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.78 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -19.2429 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3348 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -19.2429 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 303.79 PRESS = 0.0 - Etot = -15428.0585 EKtot = 3585.5620 EPtot = -19013.6206 - BOND = 40.4778 ANGLE = 21.1457 DIHED = 21.4646 - 1-4 NB = 15.3366 1-4 EEL = -639.3367 VDWAALS = 2844.7611 - EELEC = -21317.4696 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60245.6196 - Density = 0.9853 - DV/DL = -23.6127 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 303.80 PRESS = 0.0 - Etot = -15421.5654 EKtot = 3592.0552 EPtot = -19013.6206 - BOND = 40.4778 ANGLE = 21.1457 DIHED = 21.4646 - 1-4 NB = 15.3366 1-4 EEL = -639.3367 VDWAALS = 2844.7611 - EELEC = -21317.4696 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60245.6196 - Density = 0.9865 - DV/DL = -23.6127 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 321.88 - SC_Etot= 6.7162 SC_EKtot= 6.7162 SC_EPtot = 0.0000 - SC_BOND= 2.5908 SC_ANGLE= 2.3928 SC_DIHED = 3.4776 - SC_14NB= 0.3248 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 300.06 PRESS = 0.0 - Etot = -15466.8498 EKtot = 3541.5928 EPtot = -19008.4426 - BOND = 35.9300 ANGLE = 20.4213 DIHED = 13.6015 - 1-4 NB = 13.6571 1-4 EEL = -636.6995 VDWAALS = 2809.0721 - EELEC = -21264.4250 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60565.0814 - Density = 0.9801 - DV/DL = -15.6082 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 299.99 PRESS = 0.0 - Etot = -15461.4284 EKtot = 3547.0142 EPtot = -19008.4426 - BOND = 35.9300 ANGLE = 20.4213 DIHED = 13.6015 - 1-4 NB = 13.6571 1-4 EEL = -636.6995 VDWAALS = 2809.0721 - EELEC = -21264.4250 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60565.0814 - Density = 0.9813 - DV/DL = -15.6082 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 269.89 - SC_Etot= 5.6313 SC_EKtot= 5.6313 SC_EPtot = 0.0000 - SC_BOND= 0.7921 SC_ANGLE= 3.4135 SC_DIHED = 3.1599 - SC_14NB= 0.9028 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 295.92 PRESS = 0.0 - Etot = -15437.7138 EKtot = 3492.6919 EPtot = -18930.4057 - BOND = 30.4005 ANGLE = 22.3131 DIHED = 15.1712 - 1-4 NB = 17.6987 1-4 EEL = -646.3752 VDWAALS = 2838.7646 - EELEC = -21208.3785 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60204.8211 - Density = 0.9860 - DV/DL = -30.0851 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 295.94 PRESS = 0.0 - Etot = -15431.3188 EKtot = 3499.0869 EPtot = -18930.4057 - BOND = 30.4005 ANGLE = 22.3131 DIHED = 15.1712 - 1-4 NB = 17.6987 1-4 EEL = -646.3752 VDWAALS = 2838.7646 - EELEC = -21208.3785 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60204.8211 - Density = 0.9872 - DV/DL = -30.0851 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 369.42 - SC_Etot= 7.7080 SC_EKtot= 7.7080 SC_EPtot = 0.0000 - SC_BOND= 3.6377 SC_ANGLE= 3.5472 SC_DIHED = 4.2679 - SC_14NB= 0.8481 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 304.55 PRESS = 0.0 - Etot = -15237.6268 EKtot = 3594.5249 EPtot = -18832.1517 - BOND = 33.8106 ANGLE = 17.8411 DIHED = 20.4746 - 1-4 NB = 14.4045 1-4 EEL = -647.1085 VDWAALS = 2595.7681 - EELEC = -20867.3420 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60529.1977 - Density = 0.9807 - DV/DL = -13.9794 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 304.46 PRESS = 0.0 - Etot = -15232.3212 EKtot = 3599.8306 EPtot = -18832.1517 - BOND = 33.8106 ANGLE = 17.8411 DIHED = 20.4746 - 1-4 NB = 14.4045 1-4 EEL = -647.1085 VDWAALS = 2595.7681 - EELEC = -20867.3420 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60529.1977 - Density = 0.9819 - DV/DL = -13.9794 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 270.38 - SC_Etot= 5.6416 SC_EKtot= 5.6416 SC_EPtot = 0.0000 - SC_BOND= 2.6762 SC_ANGLE= 1.4184 SC_DIHED = 4.4418 - SC_14NB= 0.7085 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 298.08 PRESS = 0.0 - Etot = -15426.1700 EKtot = 3518.2661 EPtot = -18944.4361 - BOND = 26.8429 ANGLE = 17.5807 DIHED = 10.4855 - 1-4 NB = 16.1370 1-4 EEL = -639.2508 VDWAALS = 2802.6513 - EELEC = -21178.8826 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60195.8006 - Density = 0.9861 - DV/DL = -25.0319 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 298.40 PRESS = 0.0 - Etot = -15416.2583 EKtot = 3528.1777 EPtot = -18944.4361 - BOND = 26.8429 ANGLE = 17.5807 DIHED = 10.4855 - 1-4 NB = 16.1370 1-4 EEL = -639.2508 VDWAALS = 2802.6513 - EELEC = -21178.8826 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60195.8006 - Density = 0.9873 - DV/DL = -25.0319 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 513.71 - SC_Etot= 10.7189 SC_EKtot= 10.7189 SC_EPtot = 0.0000 - SC_BOND= 5.4131 SC_ANGLE= 3.6094 SC_DIHED = 5.4836 - SC_14NB= 0.5560 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 295.91 PRESS = 0.0 - Etot = -15472.6826 EKtot = 3492.5557 EPtot = -18965.2383 - BOND = 31.1179 ANGLE = 24.3160 DIHED = 12.4577 - 1-4 NB = 12.5680 1-4 EEL = -628.2207 VDWAALS = 2756.9525 - EELEC = -21174.4297 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60010.4447 - Density = 0.9892 - DV/DL = -20.5928 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 295.70 PRESS = 0.0 - Etot = -15468.9365 EKtot = 3496.3018 EPtot = -18965.2383 - BOND = 31.1179 ANGLE = 24.3160 DIHED = 12.4577 - 1-4 NB = 12.5680 1-4 EEL = -628.2207 VDWAALS = 2756.9525 - EELEC = -21174.4297 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60010.4447 - Density = 0.9904 - DV/DL = -20.5928 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 188.13 - SC_Etot= 3.9255 SC_EKtot= 3.9255 SC_EPtot = 0.0000 - SC_BOND= 4.9645 SC_ANGLE= 3.5774 SC_DIHED = 5.1337 - SC_14NB= 0.4453 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 297.91 PRESS = 0.0 - Etot = -15655.5479 EKtot = 3516.1523 EPtot = -19171.7003 - BOND = 34.3076 ANGLE = 20.1780 DIHED = 13.3297 - 1-4 NB = 15.7436 1-4 EEL = -644.8955 VDWAALS = 2699.3194 - EELEC = -21309.6831 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59553.3008 - Density = 0.9967 - DV/DL = -38.9251 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 297.69 PRESS = 0.0 - Etot = -15651.8638 EKtot = 3519.8364 EPtot = -19171.7003 - BOND = 34.3076 ANGLE = 20.1780 DIHED = 13.3297 - 1-4 NB = 15.7436 1-4 EEL = -644.8955 VDWAALS = 2699.3194 - EELEC = -21309.6831 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59553.3008 - Density = 0.9980 - DV/DL = -38.9251 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 238.63 - SC_Etot= 4.9791 SC_EKtot= 4.9791 SC_EPtot = 0.0000 - SC_BOND= 3.1961 SC_ANGLE= 3.6428 SC_DIHED = 4.9392 - SC_14NB= 0.8180 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 292.94 PRESS = 0.0 - Etot = -15592.8906 EKtot = 3457.5610 EPtot = -19050.4516 - BOND = 26.1663 ANGLE = 18.8121 DIHED = 16.8171 - 1-4 NB = 16.5144 1-4 EEL = -651.7671 VDWAALS = 2864.9124 - EELEC = -21341.9068 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59965.6923 - Density = 0.9899 - DV/DL = -9.8799 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 292.74 PRESS = 0.0 - Etot = -15589.1128 EKtot = 3461.3389 EPtot = -19050.4516 - BOND = 26.1663 ANGLE = 18.8121 DIHED = 16.8171 - 1-4 NB = 16.5144 1-4 EEL = -651.7671 VDWAALS = 2864.9124 - EELEC = -21341.9068 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59965.6923 - Density = 0.9911 - DV/DL = -9.8799 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 206.42 - SC_Etot= 4.3070 SC_EKtot= 4.3070 SC_EPtot = 0.0000 - SC_BOND= 1.4915 SC_ANGLE= 3.4976 SC_DIHED = 3.4351 - SC_14NB= 1.2790 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 297.41 PRESS = 0.0 - Etot = -15404.2935 EKtot = 3510.3003 EPtot = -18914.5938 - BOND = 28.1512 ANGLE = 20.9536 DIHED = 19.9085 - 1-4 NB = 13.5304 1-4 EEL = -638.1415 VDWAALS = 2659.9155 - EELEC = -21018.9115 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60509.2165 - Density = 0.9810 - DV/DL = -26.4561 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 297.54 PRESS = 0.0 - Etot = -15396.5730 EKtot = 3518.0208 EPtot = -18914.5938 - BOND = 28.1512 ANGLE = 20.9536 DIHED = 19.9085 - 1-4 NB = 13.5304 1-4 EEL = -638.1415 VDWAALS = 2659.9155 - EELEC = -21018.9115 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60509.2165 - Density = 0.9822 - DV/DL = -26.4561 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 383.22 - SC_Etot= 7.9961 SC_EKtot= 7.9961 SC_EPtot = 0.0000 - SC_BOND= 2.1079 SC_ANGLE= 3.6869 SC_DIHED = 4.0854 - SC_14NB= 0.8600 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 299.49 PRESS = 0.0 - Etot = -15478.8089 EKtot = 3534.8020 EPtot = -19013.6109 - BOND = 37.1932 ANGLE = 23.6811 DIHED = 15.9770 - 1-4 NB = 12.4567 1-4 EEL = -634.9431 VDWAALS = 2918.7419 - EELEC = -21386.7179 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59931.1107 - Density = 0.9905 - DV/DL = -27.7668 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 299.48 PRESS = 0.0 - Etot = -15472.5733 EKtot = 3541.0376 EPtot = -19013.6109 - BOND = 37.1932 ANGLE = 23.6811 DIHED = 15.9770 - 1-4 NB = 12.4567 1-4 EEL = -634.9431 VDWAALS = 2918.7419 - EELEC = -21386.7179 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59931.1107 - Density = 0.9917 - DV/DL = -27.7668 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 336.63 - SC_Etot= 7.0239 SC_EKtot= 7.0239 SC_EPtot = 0.0000 - SC_BOND= 2.7999 SC_ANGLE= 1.4796 SC_DIHED = 4.3254 - SC_14NB= 0.4724 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 295.10 PRESS = 0.0 - Etot = -15551.7391 EKtot = 3483.0918 EPtot = -19034.8309 - BOND = 25.3912 ANGLE = 18.0163 DIHED = 25.6448 - 1-4 NB = 14.5999 1-4 EEL = -640.5885 VDWAALS = 2769.5925 - EELEC = -21247.4871 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60094.8304 - Density = 0.9878 - DV/DL = -28.8244 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 295.08 PRESS = 0.0 - Etot = -15545.8158 EKtot = 3489.0151 EPtot = -19034.8309 - BOND = 25.3912 ANGLE = 18.0163 DIHED = 25.6448 - 1-4 NB = 14.5999 1-4 EEL = -640.5885 VDWAALS = 2769.5925 - EELEC = -21247.4871 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60094.8304 - Density = 0.9890 - DV/DL = -28.8244 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 334.16 - SC_Etot= 6.9723 SC_EKtot= 6.9723 SC_EPtot = 0.0000 - SC_BOND= 2.8869 SC_ANGLE= 5.2480 SC_DIHED = 6.5421 - SC_14NB= 0.3342 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 296.90 PRESS = 0.0 - Etot = -15419.8629 EKtot = 3504.3340 EPtot = -18924.1969 - BOND = 32.5881 ANGLE = 22.9563 DIHED = 18.0025 - 1-4 NB = 11.7955 1-4 EEL = -636.8017 VDWAALS = 2731.5627 - EELEC = -21104.3003 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59910.7861 - Density = 0.9908 - DV/DL = -23.7054 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 296.98 PRESS = 0.0 - Etot = -15412.7545 EKtot = 3511.4424 EPtot = -18924.1969 - BOND = 32.5881 ANGLE = 22.9563 DIHED = 18.0025 - 1-4 NB = 11.7955 1-4 EEL = -636.8017 VDWAALS = 2731.5627 - EELEC = -21104.3003 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59910.7861 - Density = 0.9920 - DV/DL = -23.7054 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 380.30 - SC_Etot= 7.9353 SC_EKtot= 7.9353 SC_EPtot = 0.0000 - SC_BOND= 8.1062 SC_ANGLE= 0.4987 SC_DIHED = 6.0830 - SC_14NB= 0.3792 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 302.78 PRESS = 0.0 - Etot = -15329.5062 EKtot = 3573.6375 EPtot = -18903.1437 - BOND = 28.4015 ANGLE = 24.9981 DIHED = 19.7138 - 1-4 NB = 16.2235 1-4 EEL = -650.9866 VDWAALS = 2731.2163 - EELEC = -21072.7104 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60318.4386 - Density = 0.9841 - DV/DL = -16.9666 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 302.77 PRESS = 0.0 - Etot = -15323.2806 EKtot = 3579.8630 EPtot = -18903.1437 - BOND = 28.4015 ANGLE = 24.9981 DIHED = 19.7138 - 1-4 NB = 16.2235 1-4 EEL = -650.9866 VDWAALS = 2731.2163 - EELEC = -21072.7104 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60318.4386 - Density = 0.9853 - DV/DL = -16.9666 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 302.88 - SC_Etot= 6.3197 SC_EKtot= 6.3197 SC_EPtot = 0.0000 - SC_BOND= 3.3024 SC_ANGLE= 2.1893 SC_DIHED = 6.4905 - SC_14NB= 0.4240 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 293.22 PRESS = 0.0 - Etot = -15564.6664 EKtot = 3460.8159 EPtot = -19025.4823 - BOND = 27.7155 ANGLE = 22.6297 DIHED = 18.4337 - 1-4 NB = 14.2804 1-4 EEL = -636.7297 VDWAALS = 2886.3653 - EELEC = -21358.1771 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59932.0858 - Density = 0.9904 - DV/DL = -11.6166 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 293.19 PRESS = 0.0 - Etot = -15558.8163 EKtot = 3466.6660 EPtot = -19025.4823 - BOND = 27.7155 ANGLE = 22.6297 DIHED = 18.4337 - 1-4 NB = 14.2804 1-4 EEL = -636.7297 VDWAALS = 2886.3653 - EELEC = -21358.1771 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59932.0858 - Density = 0.9917 - DV/DL = -11.6166 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 311.16 - SC_Etot= 6.4926 SC_EKtot= 6.4926 SC_EPtot = 0.0000 - SC_BOND= 1.5988 SC_ANGLE= 2.4713 SC_DIHED = 3.8725 - SC_14NB= 0.5783 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 298.72 PRESS = 0.0 - Etot = -15552.3349 EKtot = 3525.8164 EPtot = -19078.1513 - BOND = 28.3250 ANGLE = 17.9504 DIHED = 18.5906 - 1-4 NB = 13.5287 1-4 EEL = -636.1710 VDWAALS = 2744.7203 - EELEC = -21265.0955 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60205.7471 - Density = 0.9859 - DV/DL = -19.1866 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 298.70 PRESS = 0.0 - Etot = -15546.4348 EKtot = 3531.7166 EPtot = -19078.1513 - BOND = 28.3250 ANGLE = 17.9504 DIHED = 18.5906 - 1-4 NB = 13.5287 1-4 EEL = -636.1710 VDWAALS = 2744.7203 - EELEC = -21265.0955 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60205.7471 - Density = 0.9872 - DV/DL = -19.1866 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 306.91 - SC_Etot= 6.4039 SC_EKtot= 6.4039 SC_EPtot = 0.0000 - SC_BOND= 2.2496 SC_ANGLE= 1.0037 SC_DIHED = 4.4417 - SC_14NB= 0.9014 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 301.76 PRESS = 0.0 - Etot = -15540.3578 EKtot = 3561.7009 EPtot = -19102.0587 - BOND = 26.4550 ANGLE = 18.8597 DIHED = 16.1500 - 1-4 NB = 14.9812 1-4 EEL = -630.4834 VDWAALS = 2854.1012 - EELEC = -21402.1224 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59425.9636 - Density = 0.9989 - DV/DL = -13.7692 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 301.94 PRESS = 0.0 - Etot = -15531.9933 EKtot = 3570.0654 EPtot = -19102.0587 - BOND = 26.4550 ANGLE = 18.8597 DIHED = 16.1500 - 1-4 NB = 14.9812 1-4 EEL = -630.4834 VDWAALS = 2854.1012 - EELEC = -21402.1224 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59425.9636 - Density = 1.0001 - DV/DL = -13.7692 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 431.92 - SC_Etot= 9.0123 SC_EKtot= 9.0123 SC_EPtot = 0.0000 - SC_BOND= 2.3603 SC_ANGLE= 2.3003 SC_DIHED = 3.6008 - SC_14NB= 0.5388 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 299.60 PRESS = 0.0 - Etot = -15499.0864 EKtot = 3536.2031 EPtot = -19035.2895 - BOND = 36.3028 ANGLE = 19.5588 DIHED = 17.2758 - 1-4 NB = 17.1017 1-4 EEL = -642.7783 VDWAALS = 2734.1330 - EELEC = -21216.8832 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59531.8604 - Density = 0.9971 - DV/DL = -20.9449 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 299.85 PRESS = 0.0 - Etot = -15489.9557 EKtot = 3545.3337 EPtot = -19035.2895 - BOND = 36.3028 ANGLE = 19.5588 DIHED = 17.2758 - 1-4 NB = 17.1017 1-4 EEL = -642.7783 VDWAALS = 2734.1330 - EELEC = -21216.8832 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59531.8604 - Density = 0.9983 - DV/DL = -20.9449 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 481.82 - SC_Etot= 10.0534 SC_EKtot= 10.0534 SC_EPtot = 0.0000 - SC_BOND= 3.0297 SC_ANGLE= 1.8041 SC_DIHED = 5.2592 - SC_14NB= 1.4012 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 294.13 PRESS = 0.0 - Etot = -15655.5665 EKtot = 3471.5850 EPtot = -19127.1515 - BOND = 27.4523 ANGLE = 27.2158 DIHED = 15.3140 - 1-4 NB = 15.2866 1-4 EEL = -641.6549 VDWAALS = 2807.3502 - EELEC = -21378.1155 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59384.7781 - Density = 0.9996 - DV/DL = -28.6736 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 294.43 PRESS = 0.0 - Etot = -15645.8820 EKtot = 3481.2695 EPtot = -19127.1515 - BOND = 27.4523 ANGLE = 27.2158 DIHED = 15.3140 - 1-4 NB = 15.2866 1-4 EEL = -641.6549 VDWAALS = 2807.3502 - EELEC = -21378.1155 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59384.7781 - Density = 1.0008 - DV/DL = -28.6736 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 471.19 - SC_Etot= 9.8316 SC_EKtot= 9.8316 SC_EPtot = 0.0000 - SC_BOND= 2.9443 SC_ANGLE= 1.4687 SC_DIHED = 2.8710 - SC_14NB= 0.4794 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 300.08 PRESS = 0.0 - Etot = -15485.7060 EKtot = 3541.8501 EPtot = -19027.5561 - BOND = 27.6417 ANGLE = 16.7861 DIHED = 21.7540 - 1-4 NB = 15.3528 1-4 EEL = -640.2710 VDWAALS = 2706.9078 - EELEC = -21175.7275 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59315.2502 - Density = 1.0007 - DV/DL = -14.8021 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 300.12 PRESS = 0.0 - Etot = -15478.9917 EKtot = 3548.5645 EPtot = -19027.5561 - BOND = 27.6417 ANGLE = 16.7861 DIHED = 21.7540 - 1-4 NB = 15.3528 1-4 EEL = -640.2710 VDWAALS = 2706.9078 - EELEC = -21175.7275 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59315.2502 - Density = 1.0020 - DV/DL = -14.8021 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 342.96 - SC_Etot= 7.1559 SC_EKtot= 7.1559 SC_EPtot = 0.0000 - SC_BOND= 2.0524 SC_ANGLE= 1.5537 SC_DIHED = 4.9130 - SC_14NB= 0.5014 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 -34.02000 - -| TI region 1 - - - NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 306.55 PRESS = 0.0 - Etot = -15520.8374 EKtot = 3618.2178 EPtot = -19139.0552 - BOND = 23.9341 ANGLE = 20.3058 DIHED = 15.9955 - 1-4 NB = 18.0591 1-4 EEL = -643.7946 VDWAALS = 2864.8520 - EELEC = -21438.4072 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59446.2192 - Density = 0.9985 - DV/DL = -11.8058 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 306.32 PRESS = 0.0 - Etot = -15517.1421 EKtot = 3621.9131 EPtot = -19139.0552 - BOND = 23.9341 ANGLE = 20.3058 DIHED = 15.9955 - 1-4 NB = 18.0591 1-4 EEL = -643.7946 VDWAALS = 2864.8520 - EELEC = -21438.4072 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59446.2192 - Density = 0.9998 - DV/DL = -11.8058 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 225.49 - SC_Etot= 4.7049 SC_EKtot= 4.7049 SC_EPtot = 0.0000 - SC_BOND= 7.2158 SC_ANGLE= 2.1750 SC_DIHED = 3.9044 - SC_14NB= 1.1481 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 291.98 PRESS = 0.0 - Etot = -15616.8831 EKtot = 3446.2202 EPtot = -19063.1033 - BOND = 30.9997 ANGLE = 19.7153 DIHED = 13.9375 - 1-4 NB = 13.1612 1-4 EEL = -641.1267 VDWAALS = 2757.5258 - EELEC = -21257.3162 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59703.6736 - Density = 0.9942 - DV/DL = -8.5520 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 292.38 PRESS = 0.0 - Etot = -15606.0535 EKtot = 3457.0498 EPtot = -19063.1033 - BOND = 30.9997 ANGLE = 19.7153 DIHED = 13.9375 - 1-4 NB = 13.1612 1-4 EEL = -641.1267 VDWAALS = 2757.5258 - EELEC = -21257.3162 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59703.6736 - Density = 0.9955 - DV/DL = -8.5520 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 568.32 - SC_Etot= 11.8582 SC_EKtot= 11.8582 SC_EPtot = 0.0000 - SC_BOND= 3.6119 SC_ANGLE= 2.0079 SC_DIHED = 2.8588 - SC_14NB= 0.3052 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 300.49 PRESS = 0.0 - Etot = -15498.3670 EKtot = 3546.6436 EPtot = -19045.0105 - BOND = 25.9177 ANGLE = 23.4252 DIHED = 16.7615 - 1-4 NB = 16.3797 1-4 EEL = -640.9041 VDWAALS = 2687.3095 - EELEC = -21173.9002 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60039.3425 - Density = 0.9887 - DV/DL = -27.0370 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 300.46 PRESS = 0.0 - Etot = -15492.4329 EKtot = 3552.5776 EPtot = -19045.0105 - BOND = 25.9177 ANGLE = 23.4252 DIHED = 16.7615 - 1-4 NB = 16.3797 1-4 EEL = -640.9041 VDWAALS = 2687.3095 - EELEC = -21173.9002 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60039.3425 - Density = 0.9899 - DV/DL = -27.0370 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 296.53 - SC_Etot= 6.1872 SC_EKtot= 6.1872 SC_EPtot = 0.0000 - SC_BOND= 1.6250 SC_ANGLE= 0.9618 SC_DIHED = 4.2788 - SC_14NB= 0.6074 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 296.83 PRESS = 0.0 - Etot = -15464.8712 EKtot = 3503.4773 EPtot = -18968.3485 - BOND = 31.6903 ANGLE = 24.4001 DIHED = 15.5716 - 1-4 NB = 13.9087 1-4 EEL = -641.0401 VDWAALS = 2898.1489 - EELEC = -21311.0280 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60009.1561 - Density = 0.9892 - DV/DL = -16.6805 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 297.04 PRESS = 0.0 - Etot = -15456.2530 EKtot = 3512.0955 EPtot = -18968.3485 - BOND = 31.6903 ANGLE = 24.4001 DIHED = 15.5716 - 1-4 NB = 13.9087 1-4 EEL = -641.0401 VDWAALS = 2898.1489 - EELEC = -21311.0280 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60009.1561 - Density = 0.9904 - DV/DL = -16.6805 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 465.39 - SC_Etot= 9.7107 SC_EKtot= 9.7107 SC_EPtot = 0.0000 - SC_BOND= 3.3667 SC_ANGLE= 2.7694 SC_DIHED = 3.0989 - SC_14NB= 0.7214 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 291.95 PRESS = 0.0 - Etot = -15475.0980 EKtot = 3445.8687 EPtot = -18920.9667 - BOND = 29.6654 ANGLE = 18.4703 DIHED = 26.0741 - 1-4 NB = 15.8509 1-4 EEL = -646.0697 VDWAALS = 2772.3265 - EELEC = -21137.2842 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60033.1814 - Density = 0.9888 - DV/DL = -14.8861 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 291.86 PRESS = 0.0 - Etot = -15470.0809 EKtot = 3450.8857 EPtot = -18920.9667 - BOND = 29.6654 ANGLE = 18.4703 DIHED = 26.0741 - 1-4 NB = 15.8509 1-4 EEL = -646.0697 VDWAALS = 2772.3265 - EELEC = -21137.2842 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60033.1814 - Density = 0.9900 - DV/DL = -14.8861 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 270.52 - SC_Etot= 5.6445 SC_EKtot= 5.6445 SC_EPtot = 0.0000 - SC_BOND= 0.7312 SC_ANGLE= 4.6797 SC_DIHED = 2.7657 - SC_14NB= 0.5807 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 297.52 PRESS = 0.0 - Etot = -15577.4145 EKtot = 3511.6230 EPtot = -19089.0375 - BOND = 33.1493 ANGLE = 11.6331 DIHED = 13.3808 - 1-4 NB = 14.8274 1-4 EEL = -641.1494 VDWAALS = 2871.3009 - EELEC = -21392.1795 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60203.8523 - Density = 0.9860 - DV/DL = -13.9358 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 297.68 PRESS = 0.0 - Etot = -15569.3698 EKtot = 3519.6677 EPtot = -19089.0375 - BOND = 33.1493 ANGLE = 11.6331 DIHED = 13.3808 - 1-4 NB = 14.8274 1-4 EEL = -641.1494 VDWAALS = 2871.3009 - EELEC = -21392.1795 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60203.8523 - Density = 0.9872 - DV/DL = -13.9358 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 396.31 - SC_Etot= 8.2693 SC_EKtot= 8.2693 SC_EPtot = 0.0000 - SC_BOND= 4.2362 SC_ANGLE= 2.2613 SC_DIHED = 3.6828 - SC_14NB= 0.5554 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 296.35 PRESS = 0.0 - Etot = -15507.3289 EKtot = 3497.7981 EPtot = -19005.1270 - BOND = 31.5947 ANGLE = 19.5708 DIHED = 11.4960 - 1-4 NB = 14.2163 1-4 EEL = -636.6344 VDWAALS = 2815.7290 - EELEC = -21261.0994 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60251.5320 - Density = 0.9852 - DV/DL = -13.9427 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 296.63 PRESS = 0.0 - Etot = -15497.8606 EKtot = 3507.2664 EPtot = -19005.1270 - BOND = 31.5947 ANGLE = 19.5708 DIHED = 11.4960 - 1-4 NB = 14.2163 1-4 EEL = -636.6344 VDWAALS = 2815.7290 - EELEC = -21261.0994 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60251.5320 - Density = 0.9864 - DV/DL = -13.9427 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 511.35 - SC_Etot= 10.6695 SC_EKtot= 10.6695 SC_EPtot = 0.0000 - SC_BOND= 0.7396 SC_ANGLE= 4.9279 SC_DIHED = 3.1121 - SC_14NB= 0.5173 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 298.24 PRESS = 0.0 - Etot = -15481.1322 EKtot = 3520.0527 EPtot = -19001.1850 - BOND = 35.2096 ANGLE = 22.8098 DIHED = 16.6108 - 1-4 NB = 14.3534 1-4 EEL = -643.0617 VDWAALS = 2839.3303 - EELEC = -21286.4373 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60408.4877 - Density = 0.9826 - DV/DL = -8.1105 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 298.05 PRESS = 0.0 - Etot = -15477.1283 EKtot = 3524.0566 EPtot = -19001.1850 - BOND = 35.2096 ANGLE = 22.8098 DIHED = 16.6108 - 1-4 NB = 14.3534 1-4 EEL = -643.0617 VDWAALS = 2839.3303 - EELEC = -21286.4373 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60408.4877 - Density = 0.9838 - DV/DL = -8.1105 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 217.03 - SC_Etot= 4.5285 SC_EKtot= 4.5285 SC_EPtot = 0.0000 - SC_BOND= 3.6060 SC_ANGLE= 3.3040 SC_DIHED = 3.6527 - SC_14NB= 0.2782 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 300.38 PRESS = 0.0 - Etot = -15397.8354 EKtot = 3545.3252 EPtot = -18943.1606 - BOND = 26.5398 ANGLE = 16.7236 DIHED = 19.2140 - 1-4 NB = 14.6662 1-4 EEL = -628.7975 VDWAALS = 2732.3391 - EELEC = -21123.8458 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60199.3202 - Density = 0.9861 - DV/DL = -27.4380 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 300.41 PRESS = 0.0 - Etot = -15391.1592 EKtot = 3552.0015 EPtot = -18943.1606 - BOND = 26.5398 ANGLE = 16.7236 DIHED = 19.2140 - 1-4 NB = 14.6662 1-4 EEL = -628.7975 VDWAALS = 2732.3391 - EELEC = -21123.8458 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60199.3202 - Density = 0.9873 - DV/DL = -27.4380 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 347.02 - SC_Etot= 7.2408 SC_EKtot= 7.2408 SC_EPtot = 0.0000 - SC_BOND= 0.4029 SC_ANGLE= 3.4148 SC_DIHED = 4.0644 - SC_14NB= 0.6897 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 290.31 PRESS = 0.0 - Etot = -15571.2487 EKtot = 3426.5083 EPtot = -18997.7570 - BOND = 29.0411 ANGLE = 22.4552 DIHED = 15.6060 - 1-4 NB = 17.8001 1-4 EEL = -643.1622 VDWAALS = 2820.1417 - EELEC = -21259.6390 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60240.2929 - Density = 0.9854 - DV/DL = -20.6619 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 290.36 PRESS = 0.0 - Etot = -15564.6039 EKtot = 3433.1531 EPtot = -18997.7570 - BOND = 29.0411 ANGLE = 22.4552 DIHED = 15.6060 - 1-4 NB = 17.8001 1-4 EEL = -643.1622 VDWAALS = 2820.1417 - EELEC = -21259.6390 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60240.2929 - Density = 0.9866 - DV/DL = -20.6619 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 343.35 - SC_Etot= 7.1641 SC_EKtot= 7.1641 SC_EPtot = 0.0000 - SC_BOND= 0.9436 SC_ANGLE= 1.8512 SC_DIHED = 4.6493 - SC_14NB= 0.3243 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 294.64 PRESS = 0.0 - Etot = -15561.0722 EKtot = 3477.5679 EPtot = -19038.6400 - BOND = 27.2433 ANGLE = 21.1315 DIHED = 13.4066 - 1-4 NB = 16.7605 1-4 EEL = -643.0132 VDWAALS = 2793.7669 - EELEC = -21267.9356 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59824.3357 - Density = 0.9922 - DV/DL = -17.9289 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 294.57 PRESS = 0.0 - Etot = -15555.6615 EKtot = 3482.9785 EPtot = -19038.6400 - BOND = 27.2433 ANGLE = 21.1315 DIHED = 13.4066 - 1-4 NB = 16.7605 1-4 EEL = -643.0132 VDWAALS = 2793.7669 - EELEC = -21267.9356 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59824.3357 - Density = 0.9935 - DV/DL = -17.9289 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 336.11 - SC_Etot= 7.0132 SC_EKtot= 7.0132 SC_EPtot = 0.0000 - SC_BOND= 2.4815 SC_ANGLE= 5.2974 SC_DIHED = 3.7073 - SC_14NB= 0.9054 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 294.94 PRESS = 0.0 - Etot = -15498.2571 EKtot = 3481.1895 EPtot = -18979.4465 - BOND = 25.2787 ANGLE = 21.9290 DIHED = 15.6138 - 1-4 NB = 15.3666 1-4 EEL = -641.4667 VDWAALS = 2793.4417 - EELEC = -21209.6096 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59452.5155 - Density = 0.9984 - DV/DL = -8.0467 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 294.69 PRESS = 0.0 - Etot = -15495.1128 EKtot = 3484.3337 EPtot = -18979.4465 - BOND = 25.2787 ANGLE = 21.9290 DIHED = 15.6138 - 1-4 NB = 15.3666 1-4 EEL = -641.4667 VDWAALS = 2793.4417 - EELEC = -21209.6096 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59452.5155 - Density = 0.9997 - DV/DL = -8.0467 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 196.05 - SC_Etot= 4.0908 SC_EKtot= 4.0908 SC_EPtot = 0.0000 - SC_BOND= 2.1838 SC_ANGLE= 3.2397 SC_DIHED = 3.6686 - SC_14NB= 0.6325 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 297.03 PRESS = 0.0 - Etot = -15376.0700 EKtot = 3505.7856 EPtot = -18881.8556 - BOND = 28.6285 ANGLE = 25.8975 DIHED = 16.9467 - 1-4 NB = 14.3370 1-4 EEL = -636.8041 VDWAALS = 2636.4809 - EELEC = -20967.3422 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60473.4579 - Density = 0.9816 - DV/DL = -21.4211 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 296.95 PRESS = 0.0 - Etot = -15370.7424 EKtot = 3511.1133 EPtot = -18881.8556 - BOND = 28.6285 ANGLE = 25.8975 DIHED = 16.9467 - 1-4 NB = 14.3370 1-4 EEL = -636.8041 VDWAALS = 2636.4809 - EELEC = -20967.3422 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60473.4579 - Density = 0.9828 - DV/DL = -21.4211 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 295.97 - SC_Etot= 6.1756 SC_EKtot= 6.1756 SC_EPtot = 0.0000 - SC_BOND= 1.5442 SC_ANGLE= 2.7183 SC_DIHED = 5.7516 - SC_14NB= 0.9218 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 303.79 PRESS = 0.0 - Etot = -15331.3574 EKtot = 3585.6646 EPtot = -18917.0220 - BOND = 30.4685 ANGLE = 17.9664 DIHED = 12.9371 - 1-4 NB = 14.1503 1-4 EEL = -644.2381 VDWAALS = 2647.7036 - EELEC = -20996.0098 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60908.7114 - Density = 0.9746 - DV/DL = -17.0522 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 303.66 PRESS = 0.0 - Etot = -15326.6440 EKtot = 3590.3779 EPtot = -18917.0220 - BOND = 30.4685 ANGLE = 17.9664 DIHED = 12.9371 - 1-4 NB = 14.1503 1-4 EEL = -644.2381 VDWAALS = 2647.7036 - EELEC = -20996.0098 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60908.7114 - Density = 0.9758 - DV/DL = -17.0522 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 314.06 - SC_Etot= 6.5531 SC_EKtot= 6.5531 SC_EPtot = 0.0000 - SC_BOND= 3.5956 SC_ANGLE= 1.9577 SC_DIHED = 5.1796 - SC_14NB= 0.5084 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 300.17 PRESS = 0.0 - Etot = -15362.0300 EKtot = 3542.9246 EPtot = -18904.9546 - BOND = 28.6528 ANGLE = 25.5540 DIHED = 22.0016 - 1-4 NB = 14.4052 1-4 EEL = -640.2694 VDWAALS = 2759.9790 - EELEC = -21115.2778 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60654.4438 - Density = 0.9787 - DV/DL = -22.2425 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 300.26 PRESS = 0.0 - Etot = -15354.7717 EKtot = 3550.1829 EPtot = -18904.9546 - BOND = 28.6528 ANGLE = 25.5540 DIHED = 22.0016 - 1-4 NB = 14.4052 1-4 EEL = -640.2694 VDWAALS = 2759.9790 - EELEC = -21115.2778 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60654.4438 - Density = 0.9799 - DV/DL = -22.2425 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 383.39 - SC_Etot= 7.9996 SC_EKtot= 7.9996 SC_EPtot = 0.0000 - SC_BOND= 1.6791 SC_ANGLE= 3.3199 SC_DIHED = 3.8637 - SC_14NB= 0.5423 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 300.66 PRESS = 0.0 - Etot = -15393.1096 EKtot = 3548.6318 EPtot = -18941.7414 - BOND = 23.4465 ANGLE = 16.4792 DIHED = 15.4408 - 1-4 NB = 15.7360 1-4 EEL = -636.5743 VDWAALS = 2829.6116 - EELEC = -21205.8813 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60024.6547 - Density = 0.9889 - DV/DL = -19.6935 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 300.44 PRESS = 0.0 - Etot = -15389.4301 EKtot = 3552.3113 EPtot = -18941.7414 - BOND = 23.4465 ANGLE = 16.4792 DIHED = 15.4408 - 1-4 NB = 15.7360 1-4 EEL = -636.5743 VDWAALS = 2829.6116 - EELEC = -21205.8813 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60024.6547 - Density = 0.9901 - DV/DL = -19.6935 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 180.25 - SC_Etot= 3.7610 SC_EKtot= 3.7610 SC_EPtot = 0.0000 - SC_BOND= 1.4580 SC_ANGLE= 1.4556 SC_DIHED = 5.4966 - SC_14NB= 0.6295 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 300.87 PRESS = 0.0 - Etot = -15342.1094 EKtot = 3551.1633 EPtot = -18893.2728 - BOND = 27.6882 ANGLE = 17.2303 DIHED = 17.3808 - 1-4 NB = 14.9950 1-4 EEL = -635.5232 VDWAALS = 2695.1308 - EELEC = -21030.1747 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60036.5565 - Density = 0.9887 - DV/DL = -15.1212 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 300.65 PRESS = 0.0 - Etot = -15338.4434 EKtot = 3554.8293 EPtot = -18893.2728 - BOND = 27.6882 ANGLE = 17.2303 DIHED = 17.3808 - 1-4 NB = 14.9950 1-4 EEL = -635.5232 VDWAALS = 2695.1308 - EELEC = -21030.1747 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60036.5565 - Density = 0.9899 - DV/DL = -15.1212 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 197.21 - SC_Etot= 4.1148 SC_EKtot= 4.1148 SC_EPtot = 0.0000 - SC_BOND= 5.2737 SC_ANGLE= 4.7272 SC_DIHED = 4.4309 - SC_14NB= 0.1558 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 295.61 PRESS = 0.0 - Etot = -15428.7915 EKtot = 3489.0813 EPtot = -18917.8728 - BOND = 27.8298 ANGLE = 21.5892 DIHED = 23.3413 - 1-4 NB = 15.9063 1-4 EEL = -642.3115 VDWAALS = 2628.4609 - EELEC = -20992.6889 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60297.8627 - Density = 0.9844 - DV/DL = -18.8750 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 295.35 PRESS = 0.0 - Etot = -15425.6939 EKtot = 3492.1790 EPtot = -18917.8728 - BOND = 27.8298 ANGLE = 21.5892 DIHED = 23.3413 - 1-4 NB = 15.9063 1-4 EEL = -642.3115 VDWAALS = 2628.4609 - EELEC = -20992.6889 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60297.8627 - Density = 0.9857 - DV/DL = -18.8750 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 185.60 - SC_Etot= 3.8727 SC_EKtot= 3.8727 SC_EPtot = 0.0000 - SC_BOND= 2.6269 SC_ANGLE= 2.2631 SC_DIHED = 3.8551 - SC_14NB= 0.4904 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 296.66 PRESS = 0.0 - Etot = -15474.3249 EKtot = 3501.5051 EPtot = -18975.8300 - BOND = 27.3975 ANGLE = 20.9625 DIHED = 22.4100 - 1-4 NB = 12.8512 1-4 EEL = -639.8942 VDWAALS = 2826.2001 - EELEC = -21245.7570 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60119.7280 - Density = 0.9874 - DV/DL = -10.0638 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 296.62 PRESS = 0.0 - Etot = -15468.6018 EKtot = 3507.2283 EPtot = -18975.8300 - BOND = 27.3975 ANGLE = 20.9625 DIHED = 22.4100 - 1-4 NB = 12.8512 1-4 EEL = -639.8942 VDWAALS = 2826.2001 - EELEC = -21245.7570 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60119.7280 - Density = 0.9886 - DV/DL = -10.0638 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 338.86 - SC_Etot= 7.0705 SC_EKtot= 7.0705 SC_EPtot = 0.0000 - SC_BOND= 1.5980 SC_ANGLE= 0.7450 SC_DIHED = 3.3667 - SC_14NB= 0.3185 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 292.69 PRESS = 0.0 - Etot = -15481.3946 EKtot = 3454.5571 EPtot = -18935.9517 - BOND = 28.5004 ANGLE = 12.4794 DIHED = 21.3818 - 1-4 NB = 13.3194 1-4 EEL = -638.9281 VDWAALS = 2712.7464 - EELEC = -21085.4510 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61043.8012 - Density = 0.9724 - DV/DL = -21.8357 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 292.44 PRESS = 0.0 - Etot = -15478.2544 EKtot = 3457.6973 EPtot = -18935.9517 - BOND = 28.5004 ANGLE = 12.4794 DIHED = 21.3818 - 1-4 NB = 13.3194 1-4 EEL = -638.9281 VDWAALS = 2712.7464 - EELEC = -21085.4510 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61043.8012 - Density = 0.9736 - DV/DL = -21.8357 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 160.38 - SC_Etot= 3.3464 SC_EKtot= 3.3464 SC_EPtot = 0.0000 - SC_BOND= 0.8790 SC_ANGLE= 3.5366 SC_DIHED = 4.0407 - SC_14NB= 0.5457 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 299.21 PRESS = 0.0 - Etot = -15573.0023 EKtot = 3531.5854 EPtot = -19104.5878 - BOND = 24.0269 ANGLE = 19.2805 DIHED = 15.6316 - 1-4 NB = 18.9700 1-4 EEL = -639.5209 VDWAALS = 2811.3383 - EELEC = -21354.3141 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60555.3240 - Density = 0.9803 - DV/DL = -24.1577 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 299.28 PRESS = 0.0 - Etot = -15565.9706 EKtot = 3538.6172 EPtot = -19104.5878 - BOND = 24.0269 ANGLE = 19.2805 DIHED = 15.6316 - 1-4 NB = 18.9700 1-4 EEL = -639.5209 VDWAALS = 2811.3383 - EELEC = -21354.3141 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60555.3240 - Density = 0.9815 - DV/DL = -24.1577 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 358.45 - SC_Etot= 7.4793 SC_EKtot= 7.4793 SC_EPtot = 0.0000 - SC_BOND= 7.5018 SC_ANGLE= 4.4346 SC_DIHED = 4.6845 - SC_14NB= 0.8863 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 291.57 PRESS = 0.0 - Etot = -15679.9702 EKtot = 3441.3232 EPtot = -19121.2934 - BOND = 25.7285 ANGLE = 14.7066 DIHED = 13.7715 - 1-4 NB = 17.2338 1-4 EEL = -649.9250 VDWAALS = 2821.9641 - EELEC = -21364.7729 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60332.5756 - Density = 0.9839 - DV/DL = -16.4857 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 291.48 PRESS = 0.0 - Etot = -15674.9355 EKtot = 3446.3579 EPtot = -19121.2934 - BOND = 25.7285 ANGLE = 14.7066 DIHED = 13.7715 - 1-4 NB = 17.2338 1-4 EEL = -649.9250 VDWAALS = 2821.9641 - EELEC = -21364.7729 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60332.5756 - Density = 0.9851 - DV/DL = -16.4857 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 248.30 - SC_Etot= 5.1809 SC_EKtot= 5.1809 SC_EPtot = 0.0000 - SC_BOND= 0.9638 SC_ANGLE= 1.4539 SC_DIHED = 3.4283 - SC_14NB= 1.0770 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 298.52 PRESS = 0.0 - Etot = -15593.9354 EKtot = 3523.4229 EPtot = -19117.3583 - BOND = 31.6989 ANGLE = 24.6066 DIHED = 17.2025 - 1-4 NB = 14.4285 1-4 EEL = -642.2820 VDWAALS = 2852.1351 - EELEC = -21415.1478 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59793.6984 - Density = 0.9927 - DV/DL = -28.9530 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 298.88 PRESS = 0.0 - Etot = -15583.4222 EKtot = 3533.9360 EPtot = -19117.3583 - BOND = 31.6989 ANGLE = 24.6066 DIHED = 17.2025 - 1-4 NB = 14.4285 1-4 EEL = -642.2820 VDWAALS = 2852.1351 - EELEC = -21415.1478 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59793.6984 - Density = 0.9940 - DV/DL = -28.9530 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 513.28 - SC_Etot= 10.7099 SC_EKtot= 10.7099 SC_EPtot = 0.0000 - SC_BOND= 2.8495 SC_ANGLE= 2.1239 SC_DIHED = 2.9720 - SC_14NB= 0.5266 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 299.20 PRESS = 0.0 - Etot = -15531.7611 EKtot = 3531.4514 EPtot = -19063.2125 - BOND = 27.7385 ANGLE = 23.9809 DIHED = 16.0158 - 1-4 NB = 15.6962 1-4 EEL = -641.8348 VDWAALS = 2794.4566 - EELEC = -21299.2658 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59856.9152 - Density = 0.9917 - DV/DL = -16.3475 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 299.14 PRESS = 0.0 - Etot = -15526.3014 EKtot = 3536.9111 EPtot = -19063.2125 - BOND = 27.7385 ANGLE = 23.9809 DIHED = 16.0158 - 1-4 NB = 15.6962 1-4 EEL = -641.8348 VDWAALS = 2794.4566 - EELEC = -21299.2658 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59856.9152 - Density = 0.9929 - DV/DL = -16.3475 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 276.23 - SC_Etot= 5.7637 SC_EKtot= 5.7637 SC_EPtot = 0.0000 - SC_BOND= 3.2686 SC_ANGLE= 2.5444 SC_DIHED = 5.3945 - SC_14NB= 0.7611 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 295.83 PRESS = 0.0 - Etot = -15547.4248 EKtot = 3491.6470 EPtot = -19039.0717 - BOND = 30.0519 ANGLE = 18.8894 DIHED = 18.1569 - 1-4 NB = 16.3316 1-4 EEL = -643.2637 VDWAALS = 2721.0083 - EELEC = -21200.2461 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59590.0912 - Density = 0.9961 - DV/DL = -17.9313 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 295.53 PRESS = 0.0 - Etot = -15544.7793 EKtot = 3494.2925 EPtot = -19039.0717 - BOND = 30.0519 ANGLE = 18.8894 DIHED = 18.1569 - 1-4 NB = 16.3316 1-4 EEL = -643.2637 VDWAALS = 2721.0083 - EELEC = -21200.2461 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59590.0912 - Density = 0.9974 - DV/DL = -17.9313 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 170.50 - SC_Etot= 3.5576 SC_EKtot= 3.5576 SC_EPtot = 0.0000 - SC_BOND= 1.7305 SC_ANGLE= 3.9705 SC_DIHED = 3.2983 - SC_14NB= 1.0799 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 295.99 PRESS = 0.0 - Etot = -15520.6375 EKtot = 3493.5020 EPtot = -19014.1394 - BOND = 32.9342 ANGLE = 17.0925 DIHED = 13.1246 - 1-4 NB = 16.5220 1-4 EEL = -643.9611 VDWAALS = 2824.5565 - EELEC = -21274.4083 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59529.6484 - Density = 0.9971 - DV/DL = -8.6671 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 295.95 PRESS = 0.0 - Etot = -15514.8977 EKtot = 3499.2417 EPtot = -19014.1394 - BOND = 32.9342 ANGLE = 17.0925 DIHED = 13.1246 - 1-4 NB = 16.5220 1-4 EEL = -643.9611 VDWAALS = 2824.5565 - EELEC = -21274.4083 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59529.6484 - Density = 0.9984 - DV/DL = -8.6671 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 311.47 - SC_Etot= 6.4990 SC_EKtot= 6.4990 SC_EPtot = 0.0000 - SC_BOND= 2.8621 SC_ANGLE= 2.9634 SC_DIHED = 3.3314 - SC_14NB= 1.1643 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 302.19 PRESS = 0.0 - Etot = -15489.7505 EKtot = 3566.7310 EPtot = -19056.4815 - BOND = 31.0230 ANGLE = 14.2310 DIHED = 13.0527 - 1-4 NB = 16.1108 1-4 EEL = -645.6625 VDWAALS = 2827.1528 - EELEC = -21312.3891 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60043.6949 - Density = 0.9886 - DV/DL = -18.2859 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 302.22 PRESS = 0.0 - Etot = -15483.0515 EKtot = 3573.4299 EPtot = -19056.4815 - BOND = 31.0230 ANGLE = 14.2310 DIHED = 13.0527 - 1-4 NB = 16.1108 1-4 EEL = -645.6625 VDWAALS = 2827.1528 - EELEC = -21312.3891 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60043.6949 - Density = 0.9898 - DV/DL = -18.2859 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 381.09 - SC_Etot= 7.9517 SC_EKtot= 7.9517 SC_EPtot = 0.0000 - SC_BOND= 1.4010 SC_ANGLE= 2.1071 SC_DIHED = 7.8555 - SC_14NB= 0.2873 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 304.01 PRESS = 0.0 - Etot = -15422.4075 EKtot = 3588.1873 EPtot = -19010.5947 - BOND = 30.3344 ANGLE = 17.5623 DIHED = 17.1859 - 1-4 NB = 16.2896 1-4 EEL = -636.6141 VDWAALS = 2744.4275 - EELEC = -21199.7804 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60154.9225 - Density = 0.9868 - DV/DL = -26.2284 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 303.84 PRESS = 0.0 - Etot = -15418.1008 EKtot = 3592.4939 EPtot = -19010.5947 - BOND = 30.3344 ANGLE = 17.5623 DIHED = 17.1859 - 1-4 NB = 16.2896 1-4 EEL = -636.6141 VDWAALS = 2744.4275 - EELEC = -21199.7804 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60154.9225 - Density = 0.9880 - DV/DL = -26.2284 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 216.95 - SC_Etot= 4.5268 SC_EKtot= 4.5268 SC_EPtot = 0.0000 - SC_BOND= 1.6413 SC_ANGLE= 4.7364 SC_DIHED = 4.7900 - SC_14NB= 0.1758 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 297.69 PRESS = 0.0 - Etot = -15543.5165 EKtot = 3513.6475 EPtot = -19057.1640 - BOND = 32.3303 ANGLE = 21.8293 DIHED = 19.2058 - 1-4 NB = 14.8554 1-4 EEL = -643.6420 VDWAALS = 2782.3739 - EELEC = -21284.1166 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60407.7610 - Density = 0.9826 - DV/DL = -20.4257 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 297.65 PRESS = 0.0 - Etot = -15537.8105 EKtot = 3519.3535 EPtot = -19057.1640 - BOND = 32.3303 ANGLE = 21.8293 DIHED = 19.2058 - 1-4 NB = 14.8554 1-4 EEL = -643.6420 VDWAALS = 2782.3739 - EELEC = -21284.1166 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60407.7610 - Density = 0.9839 - DV/DL = -20.4257 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 286.10 - SC_Etot= 5.9697 SC_EKtot= 5.9697 SC_EPtot = 0.0000 - SC_BOND= 3.6251 SC_ANGLE= 3.7500 SC_DIHED = 4.5790 - SC_14NB= 0.6753 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 297.51 PRESS = 0.0 - Etot = -15472.5933 EKtot = 3511.5327 EPtot = -18984.1260 - BOND = 26.7965 ANGLE = 16.3835 DIHED = 15.5492 - 1-4 NB = 14.2950 1-4 EEL = -637.3997 VDWAALS = 2710.0095 - EELEC = -21129.7600 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60317.0219 - Density = 0.9841 - DV/DL = -21.1746 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 297.31 PRESS = 0.0 - Etot = -15468.8287 EKtot = 3515.2974 EPtot = -18984.1260 - BOND = 26.7965 ANGLE = 16.3835 DIHED = 15.5492 - 1-4 NB = 14.2950 1-4 EEL = -637.3997 VDWAALS = 2710.0095 - EELEC = -21129.7600 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60317.0219 - Density = 0.9853 - DV/DL = -21.1746 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 239.22 - SC_Etot= 4.9914 SC_EKtot= 4.9914 SC_EPtot = 0.0000 - SC_BOND= 1.4204 SC_ANGLE= 3.2245 SC_DIHED = 6.1786 - SC_14NB= 0.2678 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 308.18 PRESS = 0.0 - Etot = -15403.0661 EKtot = 3637.4314 EPtot = -19040.4975 - BOND = 28.1366 ANGLE = 15.4461 DIHED = 24.9165 - 1-4 NB = 13.6712 1-4 EEL = -640.1071 VDWAALS = 2680.8131 - EELEC = -21163.3739 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60030.6618 - Density = 0.9888 - DV/DL = -16.8012 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 308.13 PRESS = 0.0 - Etot = -15397.1833 EKtot = 3643.3142 EPtot = -19040.4975 - BOND = 28.1366 ANGLE = 15.4461 DIHED = 24.9165 - 1-4 NB = 13.6712 1-4 EEL = -640.1071 VDWAALS = 2680.8131 - EELEC = -21163.3739 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60030.6618 - Density = 0.9900 - DV/DL = -16.8012 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 317.17 - SC_Etot= 6.6179 SC_EKtot= 6.6179 SC_EPtot = 0.0000 - SC_BOND= 4.4490 SC_ANGLE= 5.9065 SC_DIHED = 4.6887 - SC_14NB= 0.4122 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 298.73 PRESS = 0.0 - Etot = -15489.9115 EKtot = 3525.8413 EPtot = -19015.7528 - BOND = 28.5821 ANGLE = 20.0825 DIHED = 16.9214 - 1-4 NB = 15.2895 1-4 EEL = -640.5562 VDWAALS = 2789.6972 - EELEC = -21245.7693 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60071.5016 - Density = 0.9882 - DV/DL = -19.4873 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.89 PRESS = 0.0 - Etot = 86.9660 EKtot = 45.8944 EPtot = 73.1404 - BOND = 3.7792 ANGLE = 3.5671 DIHED = 3.4238 - 1-4 NB = 1.4578 1-4 EEL = 4.2900 VDWAALS = 70.6176 - EELEC = 118.0196 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 387.5618 - Density = 0.0064 - DV/DL = 8.1282 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 298.66 PRESS = 0.0 - Etot = -15484.4733 EKtot = 3531.2795 EPtot = -19015.7528 - BOND = 28.5821 ANGLE = 20.0825 DIHED = 16.9214 - 1-4 NB = 15.2895 1-4 EEL = -640.5562 VDWAALS = 2789.6972 - EELEC = -21245.7693 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60071.5016 - Density = 0.9894 - DV/DL = -19.4873 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 296.32 - SC_Etot= 16.7236 SC_EKtot= 6.1829 SC_EPtot = 10.5406 - SC_BOND= 2.6718 SC_ANGLE= 3.1650 SC_DIHED = 4.2177 - SC_14NB= 0.5926 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.89 PRESS = 0.0 - Etot = 86.9107 EKtot = 45.9607 EPtot = 73.1404 - BOND = 3.7792 ANGLE = 3.5671 DIHED = 3.4238 - 1-4 NB = 1.4578 1-4 EEL = 4.2900 VDWAALS = 70.6176 - EELEC = 118.0196 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 387.5618 - Density = 0.0064 - DV/DL = 8.1282 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 91.77 - SC_Etot= 3.1500 SC_EKtot= 1.9149 SC_EPtot = 2.4984 - SC_BOND= 1.5049 SC_ANGLE= 1.3880 SC_DIHED = 1.0889 - SC_14NB= 0.2916 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.89 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -19.2923 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3358 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -19.2923 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 201000 TIME(PS) = 422.000 TEMP(K) = 297.69 PRESS = 0.0 - Etot = -15448.8154 EKtot = 3513.6445 EPtot = -18962.4599 - BOND = 30.9162 ANGLE = 18.0078 DIHED = 20.7726 - 1-4 NB = 16.2728 1-4 EEL = -649.2473 VDWAALS = 2722.0620 - EELEC = -21121.2440 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60439.3797 - Density = 0.9821 - DV/DL = -17.3729 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 201000 TIME(PS) = 422.000 TEMP(K) = 297.90 PRESS = 0.0 - Etot = -15440.1757 EKtot = 3522.2842 EPtot = -18962.4599 - BOND = 30.9162 ANGLE = 18.0078 DIHED = 20.7726 - 1-4 NB = 16.2728 1-4 EEL = -649.2473 VDWAALS = 2722.0620 - EELEC = -21121.2440 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60439.3797 - Density = 0.9833 - DV/DL = -17.3729 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 435.65 - SC_Etot= 9.0902 SC_EKtot= 9.0902 SC_EPtot = 0.0000 - SC_BOND= 3.5490 SC_ANGLE= 1.8870 SC_DIHED = 5.0542 - SC_14NB= 0.4174 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 202000 TIME(PS) = 424.000 TEMP(K) = 294.84 PRESS = 0.0 - Etot = -15591.5652 EKtot = 3480.0139 EPtot = -19071.5791 - BOND = 29.7059 ANGLE = 23.7964 DIHED = 15.7111 - 1-4 NB = 14.7639 1-4 EEL = -643.3022 VDWAALS = 2711.3704 - EELEC = -21223.6247 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60545.7589 - Density = 0.9804 - DV/DL = -18.2017 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 202000 TIME(PS) = 424.000 TEMP(K) = 294.96 PRESS = 0.0 - Etot = -15584.0059 EKtot = 3487.5732 EPtot = -19071.5791 - BOND = 29.7059 ANGLE = 23.7964 DIHED = 15.7111 - 1-4 NB = 14.7639 1-4 EEL = -643.3022 VDWAALS = 2711.3704 - EELEC = -21223.6247 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60545.7589 - Density = 0.9816 - DV/DL = -18.2017 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 365.62 - SC_Etot= 7.6288 SC_EKtot= 7.6288 SC_EPtot = 0.0000 - SC_BOND= 1.3360 SC_ANGLE= 2.2327 SC_DIHED = 5.2872 - SC_14NB= 0.5516 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 203000 TIME(PS) = 426.000 TEMP(K) = 305.25 PRESS = 0.0 - Etot = -15421.2574 EKtot = 3602.8850 EPtot = -19024.1424 - BOND = 35.7068 ANGLE = 23.2964 DIHED = 15.5757 - 1-4 NB = 15.4242 1-4 EEL = -644.3648 VDWAALS = 2706.2783 - EELEC = -21176.0589 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60545.2594 - Density = 0.9804 - DV/DL = -17.8773 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 203000 TIME(PS) = 426.000 TEMP(K) = 305.31 PRESS = 0.0 - Etot = -15414.1822 EKtot = 3609.9602 EPtot = -19024.1424 - BOND = 35.7068 ANGLE = 23.2964 DIHED = 15.5757 - 1-4 NB = 15.4242 1-4 EEL = -644.3648 VDWAALS = 2706.2783 - EELEC = -21176.0589 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60545.2594 - Density = 0.9816 - DV/DL = -17.8773 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 346.84 - SC_Etot= 7.2370 SC_EKtot= 7.2370 SC_EPtot = 0.0000 - SC_BOND= 2.4697 SC_ANGLE= 4.3023 SC_DIHED = 3.3699 - SC_14NB= 0.5223 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 204000 TIME(PS) = 428.000 TEMP(K) = 290.41 PRESS = 0.0 - Etot = -15678.9613 EKtot = 3427.6880 EPtot = -19106.6493 - BOND = 24.2521 ANGLE = 21.5390 DIHED = 15.8991 - 1-4 NB = 14.1001 1-4 EEL = -635.1016 VDWAALS = 2861.9219 - EELEC = -21409.2599 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60243.3315 - Density = 0.9853 - DV/DL = -18.3602 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 204000 TIME(PS) = 428.000 TEMP(K) = 290.65 PRESS = 0.0 - Etot = -15670.0385 EKtot = 3436.6108 EPtot = -19106.6493 - BOND = 24.2521 ANGLE = 21.5390 DIHED = 15.8991 - 1-4 NB = 14.1001 1-4 EEL = -635.1016 VDWAALS = 2861.9219 - EELEC = -21409.2599 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60243.3315 - Density = 0.9865 - DV/DL = -18.3602 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 444.32 - SC_Etot= 9.2711 SC_EKtot= 9.2711 SC_EPtot = 0.0000 - SC_BOND= 4.4253 SC_ANGLE= 4.2860 SC_DIHED = 4.5170 - SC_14NB= 0.6598 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 205000 TIME(PS) = 430.000 TEMP(K) = 301.75 PRESS = 0.0 - Etot = -15482.3624 EKtot = 3561.5693 EPtot = -19043.9318 - BOND = 28.5384 ANGLE = 24.5806 DIHED = 21.3762 - 1-4 NB = 16.5025 1-4 EEL = -641.1787 VDWAALS = 2823.0145 - EELEC = -21316.7652 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60082.1509 - Density = 0.9880 - DV/DL = -32.7614 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 205000 TIME(PS) = 430.000 TEMP(K) = 302.12 PRESS = 0.0 - Etot = -15471.7760 EKtot = 3572.1558 EPtot = -19043.9318 - BOND = 28.5384 ANGLE = 24.5806 DIHED = 21.3762 - 1-4 NB = 16.5025 1-4 EEL = -641.1787 VDWAALS = 2823.0145 - EELEC = -21316.7652 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60082.1509 - Density = 0.9892 - DV/DL = -32.7614 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 604.36 - SC_Etot= 12.6103 SC_EKtot= 12.6103 SC_EPtot = 0.0000 - SC_BOND= 7.5487 SC_ANGLE= 2.4729 SC_DIHED = 3.9442 - SC_14NB= 0.7646 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 206000 TIME(PS) = 432.000 TEMP(K) = 299.62 PRESS = 0.0 - Etot = -15435.3994 EKtot = 3536.4275 EPtot = -18971.8269 - BOND = 27.3909 ANGLE = 24.2698 DIHED = 13.7015 - 1-4 NB = 15.0688 1-4 EEL = -636.9856 VDWAALS = 2776.5839 - EELEC = -21191.8563 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60391.8970 - Density = 0.9829 - DV/DL = -21.3098 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 206000 TIME(PS) = 432.000 TEMP(K) = 299.67 PRESS = 0.0 - Etot = -15428.5498 EKtot = 3543.2771 EPtot = -18971.8269 - BOND = 27.3909 ANGLE = 24.2698 DIHED = 13.7015 - 1-4 NB = 15.0688 1-4 EEL = -636.9856 VDWAALS = 2776.5839 - EELEC = -21191.8563 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60391.8970 - Density = 0.9841 - DV/DL = -21.3098 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 333.73 - SC_Etot= 6.9634 SC_EKtot= 6.9634 SC_EPtot = 0.0000 - SC_BOND= 2.8470 SC_ANGLE= 2.2790 SC_DIHED = 3.5570 - SC_14NB= 0.6819 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 207000 TIME(PS) = 434.000 TEMP(K) = 305.20 PRESS = 0.0 - Etot = -15431.7947 EKtot = 3602.2197 EPtot = -19034.0144 - BOND = 30.2927 ANGLE = 22.4578 DIHED = 26.4377 - 1-4 NB = 11.4559 1-4 EEL = -638.5433 VDWAALS = 2784.6507 - EELEC = -21270.7659 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60155.0883 - Density = 0.9868 - DV/DL = -23.8407 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 207000 TIME(PS) = 434.000 TEMP(K) = 305.25 PRESS = 0.0 - Etot = -15424.7922 EKtot = 3609.2222 EPtot = -19034.0144 - BOND = 30.2927 ANGLE = 22.4578 DIHED = 26.4377 - 1-4 NB = 11.4559 1-4 EEL = -638.5433 VDWAALS = 2784.6507 - EELEC = -21270.7659 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60155.0883 - Density = 0.9880 - DV/DL = -23.8407 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 373.43 - SC_Etot= 7.7919 SC_EKtot= 7.7919 SC_EPtot = 0.0000 - SC_BOND= 2.8250 SC_ANGLE= 2.0540 SC_DIHED = 3.5504 - SC_14NB= 0.7438 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 208000 TIME(PS) = 436.000 TEMP(K) = 295.65 PRESS = 0.0 - Etot = -15561.1044 EKtot = 3489.5059 EPtot = -19050.6102 - BOND = 28.2083 ANGLE = 25.3309 DIHED = 19.0462 - 1-4 NB = 14.6947 1-4 EEL = -640.8804 VDWAALS = 2700.7872 - EELEC = -21197.7972 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60548.4520 - Density = 0.9804 - DV/DL = -25.2974 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 208000 TIME(PS) = 436.000 TEMP(K) = 295.53 PRESS = 0.0 - Etot = -15556.3712 EKtot = 3494.2390 EPtot = -19050.6102 - BOND = 28.2083 ANGLE = 25.3309 DIHED = 19.0462 - 1-4 NB = 14.6947 1-4 EEL = -640.8804 VDWAALS = 2700.7872 - EELEC = -21197.7972 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60548.4520 - Density = 0.9816 - DV/DL = -25.2974 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 261.52 - SC_Etot= 5.4567 SC_EKtot= 5.4567 SC_EPtot = 0.0000 - SC_BOND= 4.4537 SC_ANGLE= 2.6094 SC_DIHED = 5.1167 - SC_14NB= 0.8228 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 209000 TIME(PS) = 438.000 TEMP(K) = 301.17 PRESS = 0.0 - Etot = -15385.5960 EKtot = 3554.6804 EPtot = -18940.2764 - BOND = 27.1505 ANGLE = 17.2960 DIHED = 16.7131 - 1-4 NB = 15.9266 1-4 EEL = -638.5160 VDWAALS = 2809.8275 - EELEC = -21188.6741 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60435.4468 - Density = 0.9822 - DV/DL = -20.6955 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 209000 TIME(PS) = 438.000 TEMP(K) = 301.33 PRESS = 0.0 - Etot = -15377.4151 EKtot = 3562.8613 EPtot = -18940.2764 - BOND = 27.1505 ANGLE = 17.2960 DIHED = 16.7131 - 1-4 NB = 15.9266 1-4 EEL = -638.5160 VDWAALS = 2809.8275 - EELEC = -21188.6741 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60435.4468 - Density = 0.9834 - DV/DL = -20.6955 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 417.87 - SC_Etot= 8.7190 SC_EKtot= 8.7190 SC_EPtot = 0.0000 - SC_BOND= 2.8683 SC_ANGLE= 3.8013 SC_DIHED = 4.9342 - SC_14NB= 0.7310 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 210000 TIME(PS) = 440.000 TEMP(K) = 295.97 PRESS = 0.0 - Etot = -15582.9988 EKtot = 3493.3555 EPtot = -19076.3543 - BOND = 27.6869 ANGLE = 23.6974 DIHED = 19.3576 - 1-4 NB = 13.4349 1-4 EEL = -635.3295 VDWAALS = 2803.1925 - EELEC = -21328.3942 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60271.2826 - Density = 0.9849 - DV/DL = -32.5611 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 210000 TIME(PS) = 440.000 TEMP(K) = 296.06 PRESS = 0.0 - Etot = -15575.7618 EKtot = 3500.5925 EPtot = -19076.3543 - BOND = 27.6869 ANGLE = 23.6974 DIHED = 19.3576 - 1-4 NB = 13.4349 1-4 EEL = -635.3295 VDWAALS = 2803.1925 - EELEC = -21328.3942 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60271.2826 - Density = 0.9861 - DV/DL = -32.5611 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 384.84 - SC_Etot= 8.0299 SC_EKtot= 8.0299 SC_EPtot = 0.0000 - SC_BOND= 2.7430 SC_ANGLE= 4.1126 SC_DIHED = 9.1698 - SC_14NB= 0.3404 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 211000 TIME(PS) = 442.000 TEMP(K) = 300.60 PRESS = 0.0 - Etot = -15393.1461 EKtot = 3547.9124 EPtot = -18941.0585 - BOND = 32.4026 ANGLE = 28.9100 DIHED = 21.8778 - 1-4 NB = 14.3659 1-4 EEL = -636.7296 VDWAALS = 2742.6012 - EELEC = -21144.4863 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60325.4122 - Density = 0.9840 - DV/DL = -18.4680 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 211000 TIME(PS) = 442.000 TEMP(K) = 300.37 PRESS = 0.0 - Etot = -15389.5075 EKtot = 3551.5510 EPtot = -18941.0585 - BOND = 32.4026 ANGLE = 28.9100 DIHED = 21.8778 - 1-4 NB = 14.3659 1-4 EEL = -636.7296 VDWAALS = 2742.6012 - EELEC = -21144.4863 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60325.4122 - Density = 0.9852 - DV/DL = -18.4680 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 207.05 - SC_Etot= 4.3202 SC_EKtot= 4.3202 SC_EPtot = 0.0000 - SC_BOND= 3.3597 SC_ANGLE= 2.1729 SC_DIHED = 4.0653 - SC_14NB= 0.4752 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 212000 TIME(PS) = 444.000 TEMP(K) = 292.94 PRESS = 0.0 - Etot = -15534.3724 EKtot = 3457.5549 EPtot = -18991.9274 - BOND = 33.8903 ANGLE = 16.2512 DIHED = 16.8838 - 1-4 NB = 13.1670 1-4 EEL = -636.8360 VDWAALS = 2864.9479 - EELEC = -21300.2316 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60176.4795 - Density = 0.9864 - DV/DL = -22.6891 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 212000 TIME(PS) = 444.000 TEMP(K) = 292.87 PRESS = 0.0 - Etot = -15529.1371 EKtot = 3462.7903 EPtot = -18991.9274 - BOND = 33.8903 ANGLE = 16.2512 DIHED = 16.8838 - 1-4 NB = 13.1670 1-4 EEL = -636.8360 VDWAALS = 2864.9479 - EELEC = -21300.2316 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60176.4795 - Density = 0.9876 - DV/DL = -22.6891 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 272.34 - SC_Etot= 5.6825 SC_EKtot= 5.6825 SC_EPtot = 0.0000 - SC_BOND= 5.0828 SC_ANGLE= 1.5341 SC_DIHED = 3.2191 - SC_14NB= 0.2906 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 213000 TIME(PS) = 446.000 TEMP(K) = 292.74 PRESS = 0.0 - Etot = -15466.9557 EKtot = 3455.1868 EPtot = -18922.1425 - BOND = 23.1729 ANGLE = 24.2844 DIHED = 19.4054 - 1-4 NB = 17.7500 1-4 EEL = -641.8104 VDWAALS = 2662.2117 - EELEC = -21027.1565 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60212.0421 - Density = 0.9858 - DV/DL = -25.3077 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 213000 TIME(PS) = 446.000 TEMP(K) = 292.79 PRESS = 0.0 - Etot = -15460.2355 EKtot = 3461.9070 EPtot = -18922.1425 - BOND = 23.1729 ANGLE = 24.2844 DIHED = 19.4054 - 1-4 NB = 17.7500 1-4 EEL = -641.8104 VDWAALS = 2662.2117 - EELEC = -21027.1565 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60212.0421 - Density = 0.9871 - DV/DL = -25.3077 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 326.66 - SC_Etot= 6.8159 SC_EKtot= 6.8159 SC_EPtot = 0.0000 - SC_BOND= 5.6007 SC_ANGLE= 2.4920 SC_DIHED = 3.0449 - SC_14NB= 0.5305 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 214000 TIME(PS) = 448.000 TEMP(K) = 301.09 PRESS = 0.0 - Etot = -15473.0979 EKtot = 3553.7280 EPtot = -19026.8259 - BOND = 29.3693 ANGLE = 17.6256 DIHED = 22.2104 - 1-4 NB = 13.5538 1-4 EEL = -639.4659 VDWAALS = 2812.7668 - EELEC = -21282.8859 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60008.4788 - Density = 0.9892 - DV/DL = -23.4943 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 214000 TIME(PS) = 448.000 TEMP(K) = 301.06 PRESS = 0.0 - Etot = -15467.1516 EKtot = 3559.6743 EPtot = -19026.8259 - BOND = 29.3693 ANGLE = 17.6256 DIHED = 22.2104 - 1-4 NB = 13.5538 1-4 EEL = -639.4659 VDWAALS = 2812.7668 - EELEC = -21282.8859 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60008.4788 - Density = 0.9904 - DV/DL = -23.4943 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 298.88 - SC_Etot= 6.2363 SC_EKtot= 6.2363 SC_EPtot = 0.0000 - SC_BOND= 3.9875 SC_ANGLE= 4.1388 SC_DIHED = 3.3985 - SC_14NB= 0.5444 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 215000 TIME(PS) = 450.000 TEMP(K) = 298.58 PRESS = 0.0 - Etot = -15546.7869 EKtot = 3524.0903 EPtot = -19070.8772 - BOND = 28.2374 ANGLE = 22.7634 DIHED = 14.0882 - 1-4 NB = 14.8385 1-4 EEL = -635.0599 VDWAALS = 2732.9531 - EELEC = -21248.6977 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59950.0616 - Density = 0.9902 - DV/DL = -17.0605 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 215000 TIME(PS) = 450.000 TEMP(K) = 298.46 PRESS = 0.0 - Etot = -15541.9182 EKtot = 3528.9590 EPtot = -19070.8772 - BOND = 28.2374 ANGLE = 22.7634 DIHED = 14.0882 - 1-4 NB = 14.8385 1-4 EEL = -635.0599 VDWAALS = 2732.9531 - EELEC = -21248.6977 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59950.0616 - Density = 0.9914 - DV/DL = -17.0605 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 293.33 - SC_Etot= 6.1204 SC_EKtot= 6.1204 SC_EPtot = 0.0000 - SC_BOND= 3.4826 SC_ANGLE= 1.1861 SC_DIHED = 4.1758 - SC_14NB= 0.6705 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 216000 TIME(PS) = 452.000 TEMP(K) = 288.58 PRESS = 0.0 - Etot = -15629.1646 EKtot = 3406.1299 EPtot = -19035.2945 - BOND = 22.6442 ANGLE = 19.4039 DIHED = 15.8430 - 1-4 NB = 13.1418 1-4 EEL = -638.3546 VDWAALS = 2737.7150 - EELEC = -21205.6878 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59813.9986 - Density = 0.9924 - DV/DL = -24.9669 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 216000 TIME(PS) = 452.000 TEMP(K) = 288.27 PRESS = 0.0 - Etot = -15626.8931 EKtot = 3408.4014 EPtot = -19035.2945 - BOND = 22.6442 ANGLE = 19.4039 DIHED = 15.8430 - 1-4 NB = 13.1418 1-4 EEL = -638.3546 VDWAALS = 2737.7150 - EELEC = -21205.6878 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59813.9986 - Density = 0.9936 - DV/DL = -24.9669 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 247.56 - SC_Etot= 5.1655 SC_EKtot= 5.1655 SC_EPtot = 0.0000 - SC_BOND= 3.0511 SC_ANGLE= 4.9017 SC_DIHED = 3.8916 - SC_14NB= 0.4618 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 217000 TIME(PS) = 454.000 TEMP(K) = 300.74 PRESS = 0.0 - Etot = -15442.6857 EKtot = 3549.6467 EPtot = -18992.3324 - BOND = 33.5384 ANGLE = 19.2809 DIHED = 11.9240 - 1-4 NB = 17.5142 1-4 EEL = -650.8490 VDWAALS = 2696.7200 - EELEC = -21120.4609 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59525.8367 - Density = 0.9972 - DV/DL = -16.8719 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 217000 TIME(PS) = 454.000 TEMP(K) = 300.65 PRESS = 0.0 - Etot = -15437.4620 EKtot = 3554.8704 EPtot = -18992.3324 - BOND = 33.5384 ANGLE = 19.2809 DIHED = 11.9240 - 1-4 NB = 17.5142 1-4 EEL = -650.8490 VDWAALS = 2696.7200 - EELEC = -21120.4609 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59525.8367 - Density = 0.9984 - DV/DL = -16.8719 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 257.01 - SC_Etot= 5.3625 SC_EKtot= 5.3625 SC_EPtot = 0.0000 - SC_BOND= 1.6375 SC_ANGLE= 1.3708 SC_DIHED = 3.3246 - SC_14NB= 0.5988 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 218000 TIME(PS) = 456.000 TEMP(K) = 293.87 PRESS = 0.0 - Etot = -15513.9184 EKtot = 3468.4775 EPtot = -18982.3959 - BOND = 27.6576 ANGLE = 16.1268 DIHED = 14.3319 - 1-4 NB = 14.2815 1-4 EEL = -639.6662 VDWAALS = 2611.2644 - EELEC = -21026.3920 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60426.0917 - Density = 0.9824 - DV/DL = -28.3458 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 218000 TIME(PS) = 456.000 TEMP(K) = 293.83 PRESS = 0.0 - Etot = -15508.2426 EKtot = 3474.1533 EPtot = -18982.3959 - BOND = 27.6576 ANGLE = 16.1268 DIHED = 14.3319 - 1-4 NB = 14.2815 1-4 EEL = -639.6662 VDWAALS = 2611.2644 - EELEC = -21026.3920 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60426.0917 - Density = 0.9836 - DV/DL = -28.3458 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 285.33 - SC_Etot= 5.9536 SC_EKtot= 5.9536 SC_EPtot = 0.0000 - SC_BOND= 5.7190 SC_ANGLE= 1.8443 SC_DIHED = 4.4470 - SC_14NB= 0.4212 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 219000 TIME(PS) = 458.000 TEMP(K) = 293.87 PRESS = 0.0 - Etot = -15498.4325 EKtot = 3468.5115 EPtot = -18966.9440 - BOND = 31.0557 ANGLE = 17.5637 DIHED = 13.4436 - 1-4 NB = 14.7532 1-4 EEL = -646.0277 VDWAALS = 2654.4152 - EELEC = -21052.1477 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60410.6685 - Density = 0.9826 - DV/DL = -12.9321 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 219000 TIME(PS) = 458.000 TEMP(K) = 293.84 PRESS = 0.0 - Etot = -15492.6200 EKtot = 3474.3240 EPtot = -18966.9440 - BOND = 31.0557 ANGLE = 17.5637 DIHED = 13.4436 - 1-4 NB = 14.7532 1-4 EEL = -646.0277 VDWAALS = 2654.4152 - EELEC = -21052.1477 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60410.6685 - Density = 0.9838 - DV/DL = -12.9321 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 291.41 - SC_Etot= 6.0803 SC_EKtot= 6.0803 SC_EPtot = 0.0000 - SC_BOND= 2.2612 SC_ANGLE= 3.3592 SC_DIHED = 3.9776 - SC_14NB= 0.2260 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 220000 TIME(PS) = 460.000 TEMP(K) = 298.86 PRESS = 0.0 - Etot = -15515.8530 EKtot = 3527.4148 EPtot = -19043.2678 - BOND = 31.3016 ANGLE = 25.3814 DIHED = 13.7337 - 1-4 NB = 16.7576 1-4 EEL = -645.7257 VDWAALS = 2834.6232 - EELEC = -21319.3395 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60200.5004 - Density = 0.9860 - DV/DL = -28.0027 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 220000 TIME(PS) = 460.000 TEMP(K) = 298.54 PRESS = 0.0 - Etot = -15513.3911 EKtot = 3529.8767 EPtot = -19043.2678 - BOND = 31.3016 ANGLE = 25.3814 DIHED = 13.7337 - 1-4 NB = 16.7576 1-4 EEL = -645.7257 VDWAALS = 2834.6232 - EELEC = -21319.3395 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60200.5004 - Density = 0.9872 - DV/DL = -28.0027 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 141.31 - SC_Etot= 2.9484 SC_EKtot= 2.9484 SC_EPtot = 0.0000 - SC_BOND= 2.8532 SC_ANGLE= 3.9202 SC_DIHED = 4.1069 - SC_14NB= 1.0933 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 221000 TIME(PS) = 462.000 TEMP(K) = 299.45 PRESS = 0.0 - Etot = -15466.4468 EKtot = 3534.3945 EPtot = -19000.8413 - BOND = 30.1359 ANGLE = 15.0316 DIHED = 13.4571 - 1-4 NB = 15.2465 1-4 EEL = -641.8454 VDWAALS = 2892.6402 - EELEC = -21325.5071 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60236.0891 - Density = 0.9855 - DV/DL = -22.8209 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 221000 TIME(PS) = 462.000 TEMP(K) = 299.69 PRESS = 0.0 - Etot = -15457.3775 EKtot = 3543.4639 EPtot = -19000.8413 - BOND = 30.1359 ANGLE = 15.0316 DIHED = 13.4571 - 1-4 NB = 15.2465 1-4 EEL = -641.8454 VDWAALS = 2892.6402 - EELEC = -21325.5071 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60236.0891 - Density = 0.9867 - DV/DL = -22.8209 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 441.72 - SC_Etot= 9.2167 SC_EKtot= 9.2167 SC_EPtot = 0.0000 - SC_BOND= 2.4525 SC_ANGLE= 2.9988 SC_DIHED = 4.3393 - SC_14NB= 0.5221 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 222000 TIME(PS) = 464.000 TEMP(K) = 293.47 PRESS = 0.0 - Etot = -15452.9230 EKtot = 3463.8435 EPtot = -18916.7665 - BOND = 28.7588 ANGLE = 19.0058 DIHED = 10.4827 - 1-4 NB = 17.1904 1-4 EEL = -643.5324 VDWAALS = 2808.5965 - EELEC = -21157.2683 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60927.5502 - Density = 0.9743 - DV/DL = -26.9570 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 222000 TIME(PS) = 464.000 TEMP(K) = 293.19 PRESS = 0.0 - Etot = -15450.1703 EKtot = 3466.5962 EPtot = -18916.7665 - BOND = 28.7588 ANGLE = 19.0058 DIHED = 10.4827 - 1-4 NB = 17.1904 1-4 EEL = -643.5324 VDWAALS = 2808.5965 - EELEC = -21157.2683 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60927.5502 - Density = 0.9755 - DV/DL = -26.9570 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 243.23 - SC_Etot= 5.0751 SC_EKtot= 5.0751 SC_EPtot = 0.0000 - SC_BOND= 0.7890 SC_ANGLE= 1.2342 SC_DIHED = 6.7673 - SC_14NB= 0.8700 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 223000 TIME(PS) = 466.000 TEMP(K) = 299.87 PRESS = 0.0 - Etot = -15497.6792 EKtot = 3539.3167 EPtot = -19036.9958 - BOND = 25.1645 ANGLE = 20.3883 DIHED = 15.4287 - 1-4 NB = 13.7738 1-4 EEL = -636.7326 VDWAALS = 2901.7426 - EELEC = -21376.7611 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60543.7278 - Density = 0.9804 - DV/DL = -10.9844 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 223000 TIME(PS) = 466.000 TEMP(K) = 299.73 PRESS = 0.0 - Etot = -15493.0420 EKtot = 3543.9539 EPtot = -19036.9958 - BOND = 25.1645 ANGLE = 20.3883 DIHED = 15.4287 - 1-4 NB = 13.7738 1-4 EEL = -636.7326 VDWAALS = 2901.7426 - EELEC = -21376.7611 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60543.7278 - Density = 0.9817 - DV/DL = -10.9844 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 278.73 - SC_Etot= 5.8158 SC_EKtot= 5.8158 SC_EPtot = 0.0000 - SC_BOND= 1.5286 SC_ANGLE= 1.3532 SC_DIHED = 4.3052 - SC_14NB= 0.5366 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 224000 TIME(PS) = 468.000 TEMP(K) = 289.95 PRESS = 0.0 - Etot = -15513.1794 EKtot = 3422.2705 EPtot = -18935.4499 - BOND = 28.6835 ANGLE = 18.8343 DIHED = 14.8412 - 1-4 NB = 14.8674 1-4 EEL = -641.4731 VDWAALS = 2709.9594 - EELEC = -21081.1626 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60431.8545 - Density = 0.9823 - DV/DL = -20.5301 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 224000 TIME(PS) = 468.000 TEMP(K) = 289.85 PRESS = 0.0 - Etot = -15508.2717 EKtot = 3427.1782 EPtot = -18935.4499 - BOND = 28.6835 ANGLE = 18.8343 DIHED = 14.8412 - 1-4 NB = 14.8674 1-4 EEL = -641.4731 VDWAALS = 2709.9594 - EELEC = -21081.1626 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60431.8545 - Density = 0.9835 - DV/DL = -20.5301 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 272.66 - SC_Etot= 5.6892 SC_EKtot= 5.6892 SC_EPtot = 0.0000 - SC_BOND= 4.5991 SC_ANGLE= 2.1668 SC_DIHED = 4.5957 - SC_14NB= 1.0154 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 225000 TIME(PS) = 470.000 TEMP(K) = 303.33 PRESS = 0.0 - Etot = -15514.3793 EKtot = 3580.2212 EPtot = -19094.6005 - BOND = 27.6120 ANGLE = 25.1397 DIHED = 17.6419 - 1-4 NB = 15.3066 1-4 EEL = -641.9022 VDWAALS = 2853.1203 - EELEC = -21391.5189 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59563.4798 - Density = 0.9966 - DV/DL = -16.2195 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 225000 TIME(PS) = 470.000 TEMP(K) = 303.18 PRESS = 0.0 - Etot = -15509.8719 EKtot = 3584.7285 EPtot = -19094.6005 - BOND = 27.6120 ANGLE = 25.1397 DIHED = 17.6419 - 1-4 NB = 15.3066 1-4 EEL = -641.9022 VDWAALS = 2853.1203 - EELEC = -21391.5189 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59563.4798 - Density = 0.9978 - DV/DL = -16.2195 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 225.03 - SC_Etot= 4.6953 SC_EKtot= 4.6953 SC_EPtot = 0.0000 - SC_BOND= 5.8359 SC_ANGLE= 1.6015 SC_DIHED = 3.5634 - SC_14NB= 0.7302 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 226000 TIME(PS) = 472.000 TEMP(K) = 296.20 PRESS = 0.0 - Etot = -15556.2395 EKtot = 3496.0110 EPtot = -19052.2505 - BOND = 27.3945 ANGLE = 22.0065 DIHED = 11.7397 - 1-4 NB = 13.1977 1-4 EEL = -645.4797 VDWAALS = 2768.1243 - EELEC = -21249.2334 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60151.9844 - Density = 0.9868 - DV/DL = -10.0408 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 226000 TIME(PS) = 472.000 TEMP(K) = 296.03 PRESS = 0.0 - Etot = -15552.0354 EKtot = 3500.2151 EPtot = -19052.2505 - BOND = 27.3945 ANGLE = 22.0065 DIHED = 11.7397 - 1-4 NB = 13.1977 1-4 EEL = -645.4797 VDWAALS = 2768.1243 - EELEC = -21249.2334 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60151.9844 - Density = 0.9880 - DV/DL = -10.0408 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 270.41 - SC_Etot= 5.6423 SC_EKtot= 5.6423 SC_EPtot = 0.0000 - SC_BOND= 3.8804 SC_ANGLE= 3.2179 SC_DIHED = 2.9660 - SC_14NB= 1.0931 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 227000 TIME(PS) = 474.000 TEMP(K) = 291.72 PRESS = 0.0 - Etot = -15472.5947 EKtot = 3443.1035 EPtot = -18915.6982 - BOND = 31.6284 ANGLE = 20.7940 DIHED = 15.0675 - 1-4 NB = 16.3891 1-4 EEL = -640.7060 VDWAALS = 2833.3061 - EELEC = -21192.1772 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60227.0351 - Density = 0.9856 - DV/DL = -19.0201 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 227000 TIME(PS) = 474.000 TEMP(K) = 291.57 PRESS = 0.0 - Etot = -15468.2070 EKtot = 3447.4912 EPtot = -18915.6982 - BOND = 31.6284 ANGLE = 20.7940 DIHED = 15.0675 - 1-4 NB = 16.3891 1-4 EEL = -640.7060 VDWAALS = 2833.3061 - EELEC = -21192.1772 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60227.0351 - Density = 0.9868 - DV/DL = -19.0201 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 284.54 - SC_Etot= 5.9370 SC_EKtot= 5.9370 SC_EPtot = 0.0000 - SC_BOND= 1.0894 SC_ANGLE= 2.4901 SC_DIHED = 2.9464 - SC_14NB= 0.8243 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 228000 TIME(PS) = 476.000 TEMP(K) = 298.22 PRESS = 0.0 - Etot = -15458.9932 EKtot = 3519.9106 EPtot = -18978.9039 - BOND = 25.0697 ANGLE = 28.3145 DIHED = 14.5794 - 1-4 NB = 14.2222 1-4 EEL = -644.8370 VDWAALS = 2756.9914 - EELEC = -21173.2441 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60104.6284 - Density = 0.9876 - DV/DL = -29.7618 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 228000 TIME(PS) = 476.000 TEMP(K) = 297.83 PRESS = 0.0 - Etot = -15457.4444 EKtot = 3521.4595 EPtot = -18978.9039 - BOND = 25.0697 ANGLE = 28.3145 DIHED = 14.5794 - 1-4 NB = 14.2222 1-4 EEL = -644.8370 VDWAALS = 2756.9914 - EELEC = -21173.2441 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60104.6284 - Density = 0.9888 - DV/DL = -29.7618 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 164.60 - SC_Etot= 3.4344 SC_EKtot= 3.4344 SC_EPtot = 0.0000 - SC_BOND= 3.1590 SC_ANGLE= 2.3684 SC_DIHED = 2.9474 - SC_14NB= 0.4421 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 229000 TIME(PS) = 478.000 TEMP(K) = 292.89 PRESS = 0.0 - Etot = -15605.5046 EKtot = 3457.0051 EPtot = -19062.5097 - BOND = 31.4088 ANGLE = 23.7324 DIHED = 18.1371 - 1-4 NB = 16.7680 1-4 EEL = -642.4099 VDWAALS = 2765.1895 - EELEC = -21275.3356 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60328.9006 - Density = 0.9839 - DV/DL = 0.4914 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 229000 TIME(PS) = 478.000 TEMP(K) = 292.90 PRESS = 0.0 - Etot = -15599.3022 EKtot = 3463.2075 EPtot = -19062.5097 - BOND = 31.4088 ANGLE = 23.7324 DIHED = 18.1371 - 1-4 NB = 16.7680 1-4 EEL = -642.4099 VDWAALS = 2765.1895 - EELEC = -21275.3356 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60328.9006 - Density = 0.9851 - DV/DL = 0.4914 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 324.43 - SC_Etot= 6.7693 SC_EKtot= 6.7693 SC_EPtot = 0.0000 - SC_BOND= 2.0599 SC_ANGLE= 3.0278 SC_DIHED = 3.8274 - SC_14NB= 0.3268 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 230000 TIME(PS) = 480.000 TEMP(K) = 294.69 PRESS = 0.0 - Etot = -15576.9544 EKtot = 3478.1877 EPtot = -19055.1421 - BOND = 27.1470 ANGLE = 18.4484 DIHED = 20.9993 - 1-4 NB = 13.6267 1-4 EEL = -640.3820 VDWAALS = 2854.0052 - EELEC = -21348.9867 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60050.2643 - Density = 0.9885 - DV/DL = -18.2167 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 230000 TIME(PS) = 480.000 TEMP(K) = 294.81 PRESS = 0.0 - Etot = -15569.3650 EKtot = 3485.7771 EPtot = -19055.1421 - BOND = 27.1470 ANGLE = 18.4484 DIHED = 20.9993 - 1-4 NB = 13.6267 1-4 EEL = -640.3820 VDWAALS = 2854.0052 - EELEC = -21348.9867 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60050.2643 - Density = 0.9897 - DV/DL = -18.2167 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 378.71 - SC_Etot= 7.9019 SC_EKtot= 7.9019 SC_EPtot = 0.0000 - SC_BOND= 1.8285 SC_ANGLE= 2.2670 SC_DIHED = 3.4346 - SC_14NB= 1.0603 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 231000 TIME(PS) = 482.000 TEMP(K) = 300.30 PRESS = 0.0 - Etot = -15496.1424 EKtot = 3544.4312 EPtot = -19040.5735 - BOND = 32.6926 ANGLE = 22.2006 DIHED = 14.6967 - 1-4 NB = 14.8005 1-4 EEL = -638.2539 VDWAALS = 2852.3664 - EELEC = -21339.0764 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60102.3660 - Density = 0.9876 - DV/DL = -23.9253 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 231000 TIME(PS) = 482.000 TEMP(K) = 300.03 PRESS = 0.0 - Etot = -15493.1368 EKtot = 3547.4368 EPtot = -19040.5735 - BOND = 32.6926 ANGLE = 22.2006 DIHED = 14.6967 - 1-4 NB = 14.8005 1-4 EEL = -638.2539 VDWAALS = 2852.3664 - EELEC = -21339.0764 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60102.3660 - Density = 0.9889 - DV/DL = -23.9253 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 253.64 - SC_Etot= 5.2924 SC_EKtot= 5.2924 SC_EPtot = 0.0000 - SC_BOND= 4.0098 SC_ANGLE= 6.2339 SC_DIHED = 3.9162 - SC_14NB= 0.7992 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 232000 TIME(PS) = 484.000 TEMP(K) = 298.94 PRESS = 0.0 - Etot = -15568.3511 EKtot = 3528.3367 EPtot = -19096.6878 - BOND = 25.1430 ANGLE = 19.8483 DIHED = 16.2786 - 1-4 NB = 15.5307 1-4 EEL = -641.6707 VDWAALS = 2781.9780 - EELEC = -21313.7958 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59959.4285 - Density = 0.9900 - DV/DL = -34.9803 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 232000 TIME(PS) = 484.000 TEMP(K) = 298.73 PRESS = 0.0 - Etot = -15564.5806 EKtot = 3532.1072 EPtot = -19096.6878 - BOND = 25.1430 ANGLE = 19.8483 DIHED = 16.2786 - 1-4 NB = 15.5307 1-4 EEL = -641.6707 VDWAALS = 2781.9780 - EELEC = -21313.7958 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59959.4285 - Density = 0.9912 - DV/DL = -34.9803 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 231.15 - SC_Etot= 4.8230 SC_EKtot= 4.8230 SC_EPtot = 0.0000 - SC_BOND= 1.9272 SC_ANGLE= 3.2294 SC_DIHED = 4.2733 - SC_14NB= 0.4461 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 233000 TIME(PS) = 486.000 TEMP(K) = 289.54 PRESS = 0.0 - Etot = -15566.8942 EKtot = 3417.3706 EPtot = -18984.2648 - BOND = 33.5845 ANGLE = 19.5916 DIHED = 15.2504 - 1-4 NB = 14.7255 1-4 EEL = -637.9145 VDWAALS = 2744.0402 - EELEC = -21173.5426 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60314.0180 - Density = 0.9842 - DV/DL = -28.5332 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 233000 TIME(PS) = 486.000 TEMP(K) = 289.31 PRESS = 0.0 - Etot = -15563.4781 EKtot = 3420.7866 EPtot = -18984.2648 - BOND = 33.5845 ANGLE = 19.5916 DIHED = 15.2504 - 1-4 NB = 14.7255 1-4 EEL = -637.9145 VDWAALS = 2744.0402 - EELEC = -21173.5426 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60314.0180 - Density = 0.9854 - DV/DL = -28.5332 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 239.93 - SC_Etot= 5.0063 SC_EKtot= 5.0063 SC_EPtot = 0.0000 - SC_BOND= 1.7062 SC_ANGLE= 5.4480 SC_DIHED = 4.0110 - SC_14NB= 0.3022 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 234000 TIME(PS) = 488.000 TEMP(K) = 306.18 PRESS = 0.0 - Etot = -15386.9459 EKtot = 3613.7744 EPtot = -19000.7203 - BOND = 28.7398 ANGLE = 22.4368 DIHED = 18.4451 - 1-4 NB = 14.4323 1-4 EEL = -642.0704 VDWAALS = 2734.7229 - EELEC = -21177.4268 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60492.5056 - Density = 0.9813 - DV/DL = -33.1972 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 234000 TIME(PS) = 488.000 TEMP(K) = 306.08 PRESS = 0.0 - Etot = -15381.7435 EKtot = 3618.9768 EPtot = -19000.7203 - BOND = 28.7398 ANGLE = 22.4368 DIHED = 18.4451 - 1-4 NB = 14.4323 1-4 EEL = -642.0704 VDWAALS = 2734.7229 - EELEC = -21177.4268 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60492.5056 - Density = 0.9825 - DV/DL = -33.1972 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 253.86 - SC_Etot= 5.2970 SC_EKtot= 5.2970 SC_EPtot = 0.0000 - SC_BOND= 2.7293 SC_ANGLE= 3.1307 SC_DIHED = 4.9272 - SC_14NB= 0.2589 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 235000 TIME(PS) = 490.000 TEMP(K) = 303.63 PRESS = 0.0 - Etot = -15384.7930 EKtot = 3583.6917 EPtot = -18968.4847 - BOND = 32.0952 ANGLE = 22.1005 DIHED = 16.1470 - 1-4 NB = 14.5557 1-4 EEL = -638.8631 VDWAALS = 2862.3924 - EELEC = -21276.9124 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59778.7031 - Density = 0.9930 - DV/DL = 3.2559 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 235000 TIME(PS) = 490.000 TEMP(K) = 303.34 PRESS = 0.0 - Etot = -15381.8028 EKtot = 3586.6819 EPtot = -18968.4847 - BOND = 32.0952 ANGLE = 22.1005 DIHED = 16.1470 - 1-4 NB = 14.5557 1-4 EEL = -638.8631 VDWAALS = 2862.3924 - EELEC = -21276.9124 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59778.7031 - Density = 0.9942 - DV/DL = 3.2559 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 161.03 - SC_Etot= 3.3600 SC_EKtot= 3.3600 SC_EPtot = 0.0000 - SC_BOND= 9.0113 SC_ANGLE= 4.6460 SC_DIHED = 4.6111 - SC_14NB= 0.7449 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 236000 TIME(PS) = 492.000 TEMP(K) = 294.01 PRESS = 0.0 - Etot = -15580.2828 EKtot = 3470.1199 EPtot = -19050.4026 - BOND = 29.5362 ANGLE = 25.3764 DIHED = 15.4286 - 1-4 NB = 16.5866 1-4 EEL = -641.8682 VDWAALS = 2742.6015 - EELEC = -21238.0638 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60141.1219 - Density = 0.9870 - DV/DL = -28.1167 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 236000 TIME(PS) = 492.000 TEMP(K) = 293.95 PRESS = 0.0 - Etot = -15574.8165 EKtot = 3475.5862 EPtot = -19050.4026 - BOND = 29.5362 ANGLE = 25.3764 DIHED = 15.4286 - 1-4 NB = 16.5866 1-4 EEL = -641.8682 VDWAALS = 2742.6015 - EELEC = -21238.0638 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60141.1219 - Density = 0.9882 - DV/DL = -28.1167 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 323.79 - SC_Etot= 6.7560 SC_EKtot= 6.7560 SC_EPtot = 0.0000 - SC_BOND= 2.7870 SC_ANGLE= 2.6283 SC_DIHED = 5.2184 - SC_14NB= 0.7907 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 237000 TIME(PS) = 494.000 TEMP(K) = 296.94 PRESS = 0.0 - Etot = -15469.1730 EKtot = 3504.7722 EPtot = -18973.9452 - BOND = 28.9361 ANGLE = 16.6253 DIHED = 21.7819 - 1-4 NB = 16.6881 1-4 EEL = -641.5701 VDWAALS = 2857.7448 - EELEC = -21274.1512 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60024.4860 - Density = 0.9889 - DV/DL = -16.1496 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 237000 TIME(PS) = 494.000 TEMP(K) = 296.75 PRESS = 0.0 - Etot = -15465.2531 EKtot = 3508.6921 EPtot = -18973.9452 - BOND = 28.9361 ANGLE = 16.6253 DIHED = 21.7819 - 1-4 NB = 16.6881 1-4 EEL = -641.5701 VDWAALS = 2857.7448 - EELEC = -21274.1512 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60024.4860 - Density = 0.9901 - DV/DL = -16.1496 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 245.26 - SC_Etot= 5.1174 SC_EKtot= 5.1174 SC_EPtot = 0.0000 - SC_BOND= 4.2094 SC_ANGLE= 1.7460 SC_DIHED = 3.0953 - SC_14NB= 0.4289 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 238000 TIME(PS) = 496.000 TEMP(K) = 302.85 PRESS = 0.0 - Etot = -15506.4761 EKtot = 3574.5693 EPtot = -19081.0455 - BOND = 29.2987 ANGLE = 17.8744 DIHED = 15.8638 - 1-4 NB = 13.3698 1-4 EEL = -641.9552 VDWAALS = 2771.6849 - EELEC = -21287.1819 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59910.1573 - Density = 0.9908 - DV/DL = -29.1220 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 238000 TIME(PS) = 496.000 TEMP(K) = 302.65 PRESS = 0.0 - Etot = -15502.5220 EKtot = 3578.5234 EPtot = -19081.0455 - BOND = 29.2987 ANGLE = 17.8744 DIHED = 15.8638 - 1-4 NB = 13.3698 1-4 EEL = -641.9552 VDWAALS = 2771.6849 - EELEC = -21287.1819 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59910.1573 - Density = 0.9920 - DV/DL = -29.1220 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 195.69 - SC_Etot= 4.0832 SC_EKtot= 4.0832 SC_EPtot = 0.0000 - SC_BOND= 3.2910 SC_ANGLE= 2.0351 SC_DIHED = 4.0312 - SC_14NB= 0.3078 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 239000 TIME(PS) = 498.000 TEMP(K) = 293.64 PRESS = 0.0 - Etot = -15558.5784 EKtot = 3465.8086 EPtot = -19024.3870 - BOND = 28.8012 ANGLE = 15.7341 DIHED = 13.1417 - 1-4 NB = 16.1554 1-4 EEL = -638.8005 VDWAALS = 2776.7031 - EELEC = -21236.1220 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59731.6216 - Density = 0.9938 - DV/DL = -19.8933 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 239000 TIME(PS) = 498.000 TEMP(K) = 293.57 PRESS = 0.0 - Etot = -15553.2532 EKtot = 3471.1338 EPtot = -19024.3870 - BOND = 28.8012 ANGLE = 15.7341 DIHED = 13.1417 - 1-4 NB = 16.1554 1-4 EEL = -638.8005 VDWAALS = 2776.7031 - EELEC = -21236.1220 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59731.6216 - Density = 0.9950 - DV/DL = -19.8933 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 266.38 - SC_Etot= 5.5582 SC_EKtot= 5.5582 SC_EPtot = 0.0000 - SC_BOND= 1.3554 SC_ANGLE= 2.8697 SC_DIHED = 3.0748 - SC_14NB= 0.8751 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 240000 TIME(PS) = 500.000 TEMP(K) = 290.38 PRESS = 0.0 - Etot = -15661.5749 EKtot = 3427.3315 EPtot = -19088.9064 - BOND = 31.1751 ANGLE = 22.2604 DIHED = 11.3855 - 1-4 NB = 16.8821 1-4 EEL = -643.6134 VDWAALS = 2759.0439 - EELEC = -21286.0400 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59601.8811 - Density = 0.9959 - DV/DL = -15.3325 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 240000 TIME(PS) = 500.000 TEMP(K) = 290.36 PRESS = 0.0 - Etot = -15655.7267 EKtot = 3433.1797 EPtot = -19088.9064 - BOND = 31.1751 ANGLE = 22.2604 DIHED = 11.3855 - 1-4 NB = 16.8821 1-4 EEL = -643.6134 VDWAALS = 2759.0439 - EELEC = -21286.0400 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59601.8811 - Density = 0.9972 - DV/DL = -15.3325 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 325.96 - SC_Etot= 6.8012 SC_EKtot= 6.8012 SC_EPtot = 0.0000 - SC_BOND= 4.4610 SC_ANGLE= 0.9815 SC_DIHED = 2.9406 - SC_14NB= 0.5196 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 241000 TIME(PS) = 502.000 TEMP(K) = 301.62 PRESS = 0.0 - Etot = -15486.7759 EKtot = 3559.9600 EPtot = -19046.7359 - BOND = 25.6618 ANGLE = 18.8457 DIHED = 17.2853 - 1-4 NB = 17.5246 1-4 EEL = -635.1170 VDWAALS = 2867.9788 - EELEC = -21358.9151 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60023.2917 - Density = 0.9889 - DV/DL = -15.2921 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 241000 TIME(PS) = 502.000 TEMP(K) = 301.67 PRESS = 0.0 - Etot = -15479.8335 EKtot = 3566.9023 EPtot = -19046.7359 - BOND = 25.6618 ANGLE = 18.8457 DIHED = 17.2853 - 1-4 NB = 17.5246 1-4 EEL = -635.1170 VDWAALS = 2867.9788 - EELEC = -21358.9151 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60023.2917 - Density = 0.9902 - DV/DL = -15.2921 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 352.50 - SC_Etot= 7.3550 SC_EKtot= 7.3550 SC_EPtot = 0.0000 - SC_BOND= 2.6217 SC_ANGLE= 2.0115 SC_DIHED = 3.6166 - SC_14NB= 0.6960 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 242000 TIME(PS) = 504.000 TEMP(K) = 295.25 PRESS = 0.0 - Etot = -15437.4673 EKtot = 3484.8533 EPtot = -18922.3206 - BOND = 29.7089 ANGLE = 18.0501 DIHED = 14.9062 - 1-4 NB = 14.9470 1-4 EEL = -639.5325 VDWAALS = 2766.6199 - EELEC = -21127.0201 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59581.1216 - Density = 0.9963 - DV/DL = -17.6765 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 242000 TIME(PS) = 504.000 TEMP(K) = 295.65 PRESS = 0.0 - Etot = -15426.5740 EKtot = 3495.7466 EPtot = -18922.3206 - BOND = 29.7089 ANGLE = 18.0501 DIHED = 14.9062 - 1-4 NB = 14.9470 1-4 EEL = -639.5325 VDWAALS = 2766.6199 - EELEC = -21127.0201 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59581.1216 - Density = 0.9975 - DV/DL = -17.6765 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 541.64 - SC_Etot= 11.3016 SC_EKtot= 11.3016 SC_EPtot = 0.0000 - SC_BOND= 3.8354 SC_ANGLE= 3.3801 SC_DIHED = 4.8592 - SC_14NB= 0.5283 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 243000 TIME(PS) = 506.000 TEMP(K) = 303.07 PRESS = 0.0 - Etot = -15433.2119 EKtot = 3577.1370 EPtot = -19010.3488 - BOND = 18.9879 ANGLE = 17.0867 DIHED = 18.5623 - 1-4 NB = 14.8631 1-4 EEL = -632.5231 VDWAALS = 2771.5973 - EELEC = -21218.9231 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59744.8012 - Density = 0.9936 - DV/DL = -17.4844 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 243000 TIME(PS) = 506.000 TEMP(K) = 303.19 PRESS = 0.0 - Etot = -15425.5209 EKtot = 3584.8279 EPtot = -19010.3488 - BOND = 18.9879 ANGLE = 17.0867 DIHED = 18.5623 - 1-4 NB = 14.8631 1-4 EEL = -632.5231 VDWAALS = 2771.5973 - EELEC = -21218.9231 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59744.8012 - Density = 0.9948 - DV/DL = -17.4844 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 383.25 - SC_Etot= 7.9967 SC_EKtot= 7.9967 SC_EPtot = 0.0000 - SC_BOND= 1.7190 SC_ANGLE= 3.6251 SC_DIHED = 3.8665 - SC_14NB= 0.8791 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 244000 TIME(PS) = 508.000 TEMP(K) = 297.16 PRESS = 0.0 - Etot = -15505.3442 EKtot = 3507.3320 EPtot = -19012.6762 - BOND = 24.4805 ANGLE = 17.8576 DIHED = 18.4341 - 1-4 NB = 14.7110 1-4 EEL = -640.0094 VDWAALS = 2807.3783 - EELEC = -21255.5284 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59824.7662 - Density = 0.9922 - DV/DL = -8.0392 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 244000 TIME(PS) = 508.000 TEMP(K) = 296.97 PRESS = 0.0 - Etot = -15501.3117 EKtot = 3511.3645 EPtot = -19012.6762 - BOND = 24.4805 ANGLE = 17.8576 DIHED = 18.4341 - 1-4 NB = 14.7110 1-4 EEL = -640.0094 VDWAALS = 2807.3783 - EELEC = -21255.5284 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59824.7662 - Density = 0.9934 - DV/DL = -8.0392 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 227.67 - SC_Etot= 4.7504 SC_EKtot= 4.7504 SC_EPtot = 0.0000 - SC_BOND= 1.4700 SC_ANGLE= 1.4917 SC_DIHED = 3.7134 - SC_14NB= 0.8855 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 245000 TIME(PS) = 510.000 TEMP(K) = 289.01 PRESS = 0.0 - Etot = -15576.9588 EKtot = 3411.1704 EPtot = -18988.1292 - BOND = 34.6316 ANGLE = 18.1552 DIHED = 16.0719 - 1-4 NB = 16.6697 1-4 EEL = -642.1992 VDWAALS = 2779.0140 - EELEC = -21210.4724 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59908.3720 - Density = 0.9908 - DV/DL = -24.5917 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 245000 TIME(PS) = 510.000 TEMP(K) = 289.00 PRESS = 0.0 - Etot = -15571.0264 EKtot = 3417.1028 EPtot = -18988.1292 - BOND = 34.6316 ANGLE = 18.1552 DIHED = 16.0719 - 1-4 NB = 16.6697 1-4 EEL = -642.1992 VDWAALS = 2779.0140 - EELEC = -21210.4724 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59908.3720 - Density = 0.9921 - DV/DL = -24.5917 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 292.60 - SC_Etot= 6.1053 SC_EKtot= 6.1053 SC_EPtot = 0.0000 - SC_BOND= 1.4561 SC_ANGLE= 1.7087 SC_DIHED = 4.0652 - SC_14NB= 0.3876 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 246000 TIME(PS) = 512.000 TEMP(K) = 301.62 PRESS = 0.0 - Etot = -15486.9530 EKtot = 3560.0425 EPtot = -19046.9955 - BOND = 36.3277 ANGLE = 19.7132 DIHED = 17.2231 - 1-4 NB = 16.8826 1-4 EEL = -646.6198 VDWAALS = 2775.0897 - EELEC = -21265.6118 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59481.7470 - Density = 0.9979 - DV/DL = -23.8594 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 246000 TIME(PS) = 512.000 TEMP(K) = 301.78 PRESS = 0.0 - Etot = -15478.8514 EKtot = 3568.1440 EPtot = -19046.9955 - BOND = 36.3277 ANGLE = 19.7132 DIHED = 17.2231 - 1-4 NB = 16.8826 1-4 EEL = -646.6198 VDWAALS = 2775.0897 - EELEC = -21265.6118 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59481.7470 - Density = 0.9992 - DV/DL = -23.8594 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 395.99 - SC_Etot= 8.2624 SC_EKtot= 8.2624 SC_EPtot = 0.0000 - SC_BOND= 7.5690 SC_ANGLE= 1.7714 SC_DIHED = 3.5105 - SC_14NB= 0.5539 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 247000 TIME(PS) = 514.000 TEMP(K) = 297.78 PRESS = 0.0 - Etot = -15491.2227 EKtot = 3514.6230 EPtot = -19005.8457 - BOND = 31.0373 ANGLE = 19.7049 DIHED = 10.7239 - 1-4 NB = 16.9153 1-4 EEL = -642.1719 VDWAALS = 2803.5892 - EELEC = -21245.6445 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59790.1468 - Density = 0.9928 - DV/DL = -25.8059 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 247000 TIME(PS) = 514.000 TEMP(K) = 297.95 PRESS = 0.0 - Etot = -15482.9405 EKtot = 3522.9053 EPtot = -19005.8457 - BOND = 31.0373 ANGLE = 19.7049 DIHED = 10.7239 - 1-4 NB = 16.9153 1-4 EEL = -642.1719 VDWAALS = 2803.5892 - EELEC = -21245.6445 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59790.1468 - Density = 0.9940 - DV/DL = -25.8059 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 409.01 - SC_Etot= 8.5342 SC_EKtot= 8.5342 SC_EPtot = 0.0000 - SC_BOND= 3.4869 SC_ANGLE= 2.3148 SC_DIHED = 2.8527 - SC_14NB= 0.2834 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 248000 TIME(PS) = 516.000 TEMP(K) = 294.66 PRESS = 0.0 - Etot = -15627.4115 EKtot = 3477.8218 EPtot = -19105.2333 - BOND = 32.9096 ANGLE = 13.2086 DIHED = 14.6670 - 1-4 NB = 16.6733 1-4 EEL = -639.0547 VDWAALS = 2723.1707 - EELEC = -21266.8078 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60055.4230 - Density = 0.9884 - DV/DL = -17.8815 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 248000 TIME(PS) = 516.000 TEMP(K) = 294.74 PRESS = 0.0 - Etot = -15620.2455 EKtot = 3484.9878 EPtot = -19105.2333 - BOND = 32.9096 ANGLE = 13.2086 DIHED = 14.6670 - 1-4 NB = 16.6733 1-4 EEL = -639.0547 VDWAALS = 2723.1707 - EELEC = -21266.8078 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60055.4230 - Density = 0.9896 - DV/DL = -17.8815 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 410.32 - SC_Etot= 8.5614 SC_EKtot= 8.5614 SC_EPtot = 0.0000 - SC_BOND= 3.0824 SC_ANGLE= 1.4860 SC_DIHED = 4.8247 - SC_14NB= 0.3505 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 249000 TIME(PS) = 518.000 TEMP(K) = 300.38 PRESS = 0.0 - Etot = -15494.1320 EKtot = 3545.3628 EPtot = -19039.4948 - BOND = 35.2675 ANGLE = 17.4158 DIHED = 13.6521 - 1-4 NB = 15.1028 1-4 EEL = -642.4365 VDWAALS = 2693.1825 - EELEC = -21171.6789 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59905.1783 - Density = 0.9909 - DV/DL = -15.0915 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 249000 TIME(PS) = 518.000 TEMP(K) = 300.19 PRESS = 0.0 - Etot = -15490.1466 EKtot = 3549.3481 EPtot = -19039.4948 - BOND = 35.2675 ANGLE = 17.4158 DIHED = 13.6521 - 1-4 NB = 15.1028 1-4 EEL = -642.4365 VDWAALS = 2693.1825 - EELEC = -21171.6789 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59905.1783 - Density = 0.9921 - DV/DL = -15.0915 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 224.28 - SC_Etot= 4.6798 SC_EKtot= 4.6798 SC_EPtot = 0.0000 - SC_BOND= 1.9703 SC_ANGLE= 1.5671 SC_DIHED = 4.3799 - SC_14NB= 0.4332 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 299.91 PRESS = 0.0 - Etot = -15484.7967 EKtot = 3539.8279 EPtot = -19024.6246 - BOND = 22.7785 ANGLE = 17.9420 DIHED = 17.6685 - 1-4 NB = 12.4903 1-4 EEL = -635.5568 VDWAALS = 2876.5788 - EELEC = -21336.5260 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60080.0423 - Density = 0.9880 - DV/DL = -17.8860 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 299.99 PRESS = 0.0 - Etot = -15477.5751 EKtot = 3547.0496 EPtot = -19024.6246 - BOND = 22.7785 ANGLE = 17.9420 DIHED = 17.6685 - 1-4 NB = 12.4903 1-4 EEL = -635.5568 VDWAALS = 2876.5788 - EELEC = -21336.5260 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60080.0423 - Density = 0.9892 - DV/DL = -17.8860 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 379.03 - SC_Etot= 7.9087 SC_EKtot= 7.9087 SC_EPtot = 0.0000 - SC_BOND= 3.2704 SC_ANGLE= 3.6966 SC_DIHED = 4.4909 - SC_14NB= 0.8002 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 298.15 PRESS = 0.0 - Etot = -15506.2153 EKtot = 3519.0894 EPtot = -19025.3047 - BOND = 28.3669 ANGLE = 20.0001 DIHED = 17.0607 - 1-4 NB = 15.1340 1-4 EEL = -640.2354 VDWAALS = 2784.8332 - EELEC = -21250.4642 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60097.3712 - Density = 0.9878 - DV/DL = -19.6933 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.78 PRESS = 0.0 - Etot = 74.4448 EKtot = 44.5775 EPtot = 63.2255 - BOND = 3.7320 ANGLE = 3.5113 DIHED = 3.3839 - 1-4 NB = 1.4117 1-4 EEL = 4.2462 VDWAALS = 67.0257 - EELEC = 103.0518 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 304.1280 - Density = 0.0050 - DV/DL = 8.0802 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 298.10 PRESS = 0.0 - Etot = -15500.6108 EKtot = 3524.6939 EPtot = -19025.3047 - BOND = 28.3669 ANGLE = 20.0001 DIHED = 17.0607 - 1-4 NB = 15.1340 1-4 EEL = -640.2354 VDWAALS = 2784.8332 - EELEC = -21250.4642 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60097.3712 - Density = 0.9890 - DV/DL = -19.6933 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 304.86 - SC_Etot= 17.1060 SC_EKtot= 6.3611 SC_EPtot = 10.7450 - SC_BOND= 2.9018 SC_ANGLE= 3.1826 SC_DIHED = 4.1751 - SC_14NB= 0.5942 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.77 PRESS = 0.0 - Etot = 74.4104 EKtot = 44.5940 EPtot = 63.2255 - BOND = 3.7320 ANGLE = 3.5113 DIHED = 3.3839 - 1-4 NB = 1.4117 1-4 EEL = 4.2462 VDWAALS = 67.0257 - EELEC = 103.0518 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 304.1280 - Density = 0.0050 - DV/DL = 8.0802 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 93.29 - SC_Etot= 3.1905 SC_EKtot= 1.9465 SC_EPtot = 2.5485 - SC_BOND= 1.5566 SC_ANGLE= 1.3843 SC_DIHED = 1.0892 - SC_14NB= 0.2873 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.77 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -19.4955 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3356 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -19.4955 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 251000 TIME(PS) = 522.000 TEMP(K) = 291.52 PRESS = 0.0 - Etot = -15533.2959 EKtot = 3440.8364 EPtot = -18974.1323 - BOND = 32.6917 ANGLE = 23.7360 DIHED = 14.8353 - 1-4 NB = 15.7383 1-4 EEL = -638.0008 VDWAALS = 2797.8369 - EELEC = -21220.9697 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60184.1391 - Density = 0.9863 - DV/DL = -25.2690 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 251000 TIME(PS) = 522.000 TEMP(K) = 291.56 PRESS = 0.0 - Etot = -15526.7426 EKtot = 3447.3896 EPtot = -18974.1323 - BOND = 32.6917 ANGLE = 23.7360 DIHED = 14.8353 - 1-4 NB = 15.7383 1-4 EEL = -638.0008 VDWAALS = 2797.8369 - EELEC = -21220.9697 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60184.1391 - Density = 0.9875 - DV/DL = -25.2690 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 317.08 - SC_Etot= 6.6160 SC_EKtot= 6.6160 SC_EPtot = 0.0000 - SC_BOND= 4.7423 SC_ANGLE= 8.2463 SC_DIHED = 5.3555 - SC_14NB= 0.9350 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 252000 TIME(PS) = 524.000 TEMP(K) = 290.86 PRESS = 0.0 - Etot = -15613.0003 EKtot = 3433.0171 EPtot = -19046.0174 - BOND = 24.5599 ANGLE = 17.7451 DIHED = 16.5357 - 1-4 NB = 18.4634 1-4 EEL = -642.5319 VDWAALS = 2769.3492 - EELEC = -21250.1387 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60335.9131 - Density = 0.9838 - DV/DL = -26.4252 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 252000 TIME(PS) = 524.000 TEMP(K) = 290.74 PRESS = 0.0 - Etot = -15608.3186 EKtot = 3437.6987 EPtot = -19046.0174 - BOND = 24.5599 ANGLE = 17.7451 DIHED = 16.5357 - 1-4 NB = 18.4634 1-4 EEL = -642.5319 VDWAALS = 2769.3492 - EELEC = -21250.1387 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60335.9131 - Density = 0.9850 - DV/DL = -26.4252 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 230.47 - SC_Etot= 4.8089 SC_EKtot= 4.8089 SC_EPtot = 0.0000 - SC_BOND= 2.0719 SC_ANGLE= 3.2251 SC_DIHED = 4.0273 - SC_14NB= 0.2954 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 253000 TIME(PS) = 526.000 TEMP(K) = 295.17 PRESS = 0.0 - Etot = -15497.3089 EKtot = 3483.8882 EPtot = -18981.1971 - BOND = 30.6159 ANGLE = 26.7295 DIHED = 21.2216 - 1-4 NB = 16.2770 1-4 EEL = -641.1636 VDWAALS = 2779.3398 - EELEC = -21214.2174 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60336.5237 - Density = 0.9838 - DV/DL = -23.8790 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 253000 TIME(PS) = 526.000 TEMP(K) = 294.63 PRESS = 0.0 - Etot = -15497.5174 EKtot = 3483.6797 EPtot = -18981.1971 - BOND = 30.6159 ANGLE = 26.7295 DIHED = 21.2216 - 1-4 NB = 16.2770 1-4 EEL = -641.1636 VDWAALS = 2779.3398 - EELEC = -21214.2174 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60336.5237 - Density = 0.9850 - DV/DL = -23.8790 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 116.01 - SC_Etot= 2.4206 SC_EKtot= 2.4206 SC_EPtot = 0.0000 - SC_BOND= 4.2191 SC_ANGLE= 0.7724 SC_DIHED = 3.5051 - SC_14NB= 1.0429 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 254000 TIME(PS) = 528.000 TEMP(K) = 301.28 PRESS = 0.0 - Etot = -15361.0473 EKtot = 3555.9932 EPtot = -18917.0405 - BOND = 26.4703 ANGLE = 24.2874 DIHED = 15.4462 - 1-4 NB = 17.2692 1-4 EEL = -646.9046 VDWAALS = 2797.5372 - EELEC = -21151.1463 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59973.1373 - Density = 0.9898 - DV/DL = -17.3670 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 254000 TIME(PS) = 528.000 TEMP(K) = 301.27 PRESS = 0.0 - Etot = -15354.8774 EKtot = 3562.1631 EPtot = -18917.0405 - BOND = 26.4703 ANGLE = 24.2874 DIHED = 15.4462 - 1-4 NB = 17.2692 1-4 EEL = -646.9046 VDWAALS = 2797.5372 - EELEC = -21151.1463 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59973.1373 - Density = 0.9910 - DV/DL = -17.3670 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 365.08 - SC_Etot= 7.6176 SC_EKtot= 7.6176 SC_EPtot = 0.0000 - SC_BOND= 1.8044 SC_ANGLE= 2.5615 SC_DIHED = 3.7381 - SC_14NB= 0.6638 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 255000 TIME(PS) = 530.000 TEMP(K) = 298.28 PRESS = 0.0 - Etot = -15500.4761 EKtot = 3520.6333 EPtot = -19021.1094 - BOND = 29.3912 ANGLE = 18.6261 DIHED = 18.5985 - 1-4 NB = 17.3112 1-4 EEL = -641.4216 VDWAALS = 2765.5375 - EELEC = -21229.1524 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60247.8396 - Density = 0.9853 - DV/DL = -41.7254 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 255000 TIME(PS) = 530.000 TEMP(K) = 298.54 PRESS = 0.0 - Etot = -15491.2188 EKtot = 3529.8906 EPtot = -19021.1094 - BOND = 29.3912 ANGLE = 18.6261 DIHED = 18.5985 - 1-4 NB = 17.3112 1-4 EEL = -641.4216 VDWAALS = 2765.5375 - EELEC = -21229.1524 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60247.8396 - Density = 0.9865 - DV/DL = -41.7254 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 504.91 - SC_Etot= 10.5352 SC_EKtot= 10.5352 SC_EPtot = 0.0000 - SC_BOND= 2.2598 SC_ANGLE= 6.3218 SC_DIHED = 2.7668 - SC_14NB= 0.9358 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 256000 TIME(PS) = 532.000 TEMP(K) = 293.18 PRESS = 0.0 - Etot = -15648.5890 EKtot = 3460.3738 EPtot = -19108.9628 - BOND = 35.4376 ANGLE = 20.6786 DIHED = 13.4804 - 1-4 NB = 13.5776 1-4 EEL = -642.5453 VDWAALS = 2834.2367 - EELEC = -21383.8284 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59910.3349 - Density = 0.9908 - DV/DL = -11.8650 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 256000 TIME(PS) = 532.000 TEMP(K) = 292.94 PRESS = 0.0 - Etot = -15645.3209 EKtot = 3463.6418 EPtot = -19108.9628 - BOND = 35.4376 ANGLE = 20.6786 DIHED = 13.4804 - 1-4 NB = 13.5776 1-4 EEL = -642.5453 VDWAALS = 2834.2367 - EELEC = -21383.8284 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59910.3349 - Density = 0.9920 - DV/DL = -11.8650 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 161.29 - SC_Etot= 3.3655 SC_EKtot= 3.3655 SC_EPtot = 0.0000 - SC_BOND= 2.2012 SC_ANGLE= 2.3177 SC_DIHED = 5.0089 - SC_14NB= 0.6349 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 257000 TIME(PS) = 534.000 TEMP(K) = 300.84 PRESS = 0.0 - Etot = -15471.6408 EKtot = 3550.8081 EPtot = -19022.4489 - BOND = 21.3587 ANGLE = 18.0178 DIHED = 22.5756 - 1-4 NB = 15.2132 1-4 EEL = -641.6376 VDWAALS = 2712.0582 - EELEC = -21170.0348 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60005.5635 - Density = 0.9892 - DV/DL = -20.7901 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 257000 TIME(PS) = 534.000 TEMP(K) = 300.89 PRESS = 0.0 - Etot = -15464.8010 EKtot = 3557.6479 EPtot = -19022.4489 - BOND = 21.3587 ANGLE = 18.0178 DIHED = 22.5756 - 1-4 NB = 15.2132 1-4 EEL = -641.6376 VDWAALS = 2712.0582 - EELEC = -21170.0348 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60005.5635 - Density = 0.9905 - DV/DL = -20.7901 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 333.41 - SC_Etot= 6.9568 SC_EKtot= 6.9568 SC_EPtot = 0.0000 - SC_BOND= 2.7324 SC_ANGLE= 4.8312 SC_DIHED = 3.4014 - SC_14NB= 0.2474 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 258000 TIME(PS) = 536.000 TEMP(K) = 307.65 PRESS = 0.0 - Etot = -15435.5860 EKtot = 3631.1641 EPtot = -19066.7501 - BOND = 27.0404 ANGLE = 15.2600 DIHED = 20.1385 - 1-4 NB = 15.8851 1-4 EEL = -644.0522 VDWAALS = 2730.5042 - EELEC = -21231.5261 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60074.2125 - Density = 0.9881 - DV/DL = -16.9038 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 258000 TIME(PS) = 536.000 TEMP(K) = 308.04 PRESS = 0.0 - Etot = -15424.5548 EKtot = 3642.1953 EPtot = -19066.7501 - BOND = 27.0404 ANGLE = 15.2600 DIHED = 20.1385 - 1-4 NB = 15.8851 1-4 EEL = -644.0522 VDWAALS = 2730.5042 - EELEC = -21231.5261 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60074.2125 - Density = 0.9893 - DV/DL = -16.9038 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 550.50 - SC_Etot= 11.4866 SC_EKtot= 11.4866 SC_EPtot = 0.0000 - SC_BOND= 1.4101 SC_ANGLE= 3.5336 SC_DIHED = 2.8569 - SC_14NB= 0.3089 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 259000 TIME(PS) = 538.000 TEMP(K) = 305.56 PRESS = 0.0 - Etot = -15321.3091 EKtot = 3606.4907 EPtot = -18927.7998 - BOND = 36.1645 ANGLE = 28.5405 DIHED = 17.0006 - 1-4 NB = 17.7679 1-4 EEL = -644.7694 VDWAALS = 2749.8837 - EELEC = -21132.3877 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60187.9695 - Density = 0.9862 - DV/DL = -22.9469 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 259000 TIME(PS) = 538.000 TEMP(K) = 305.64 PRESS = 0.0 - Etot = -15314.0171 EKtot = 3613.7827 EPtot = -18927.7998 - BOND = 36.1645 ANGLE = 28.5405 DIHED = 17.0006 - 1-4 NB = 17.7679 1-4 EEL = -644.7694 VDWAALS = 2749.8837 - EELEC = -21132.3877 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60187.9695 - Density = 0.9875 - DV/DL = -22.9469 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 393.69 - SC_Etot= 8.2146 SC_EKtot= 8.2146 SC_EPtot = 0.0000 - SC_BOND= 1.7841 SC_ANGLE= 2.0306 SC_DIHED = 5.2473 - SC_14NB= 0.8225 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 260000 TIME(PS) = 540.000 TEMP(K) = 292.94 PRESS = 0.0 - Etot = -15571.2394 EKtot = 3457.5286 EPtot = -19028.7679 - BOND = 24.2052 ANGLE = 18.1938 DIHED = 22.2667 - 1-4 NB = 14.4675 1-4 EEL = -639.3072 VDWAALS = 2665.1342 - EELEC = -21133.7282 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60357.3453 - Density = 0.9835 - DV/DL = -21.1352 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 260000 TIME(PS) = 540.000 TEMP(K) = 292.83 PRESS = 0.0 - Etot = -15566.3483 EKtot = 3462.4197 EPtot = -19028.7679 - BOND = 24.2052 ANGLE = 18.1938 DIHED = 22.2667 - 1-4 NB = 14.4675 1-4 EEL = -639.3072 VDWAALS = 2665.1342 - EELEC = -21133.7282 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60357.3453 - Density = 0.9847 - DV/DL = -21.1352 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 253.64 - SC_Etot= 5.2922 SC_EKtot= 5.2922 SC_EPtot = 0.0000 - SC_BOND= 1.4632 SC_ANGLE= 4.6291 SC_DIHED = 5.0679 - SC_14NB= 0.4652 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 261000 TIME(PS) = 542.000 TEMP(K) = 297.62 PRESS = 0.0 - Etot = -15590.4157 EKtot = 3512.7607 EPtot = -19103.1765 - BOND = 29.8664 ANGLE = 17.7707 DIHED = 18.2752 - 1-4 NB = 17.3733 1-4 EEL = -635.2014 VDWAALS = 2915.8234 - EELEC = -21467.0840 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58930.5588 - Density = 1.0073 - DV/DL = -19.8645 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 261000 TIME(PS) = 542.000 TEMP(K) = 297.47 PRESS = 0.0 - Etot = -15585.8979 EKtot = 3517.2786 EPtot = -19103.1765 - BOND = 29.8664 ANGLE = 17.7707 DIHED = 18.2752 - 1-4 NB = 17.3733 1-4 EEL = -635.2014 VDWAALS = 2915.8234 - EELEC = -21467.0840 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58930.5588 - Density = 1.0085 - DV/DL = -19.8645 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 285.95 - SC_Etot= 5.9665 SC_EKtot= 5.9665 SC_EPtot = 0.0000 - SC_BOND= 1.0612 SC_ANGLE= 1.7452 SC_DIHED = 2.9689 - SC_14NB= 0.6298 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 262000 TIME(PS) = 544.000 TEMP(K) = 295.92 PRESS = 0.0 - Etot = -15658.6834 EKtot = 3492.7744 EPtot = -19151.4578 - BOND = 31.3200 ANGLE = 16.1650 DIHED = 25.2940 - 1-4 NB = 15.2645 1-4 EEL = -646.3614 VDWAALS = 2863.9436 - EELEC = -21457.0835 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59071.4837 - Density = 1.0049 - DV/DL = -23.0997 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 262000 TIME(PS) = 544.000 TEMP(K) = 295.80 PRESS = 0.0 - Etot = -15654.0032 EKtot = 3497.4546 EPtot = -19151.4578 - BOND = 31.3200 ANGLE = 16.1650 DIHED = 25.2940 - 1-4 NB = 15.2645 1-4 EEL = -646.3614 VDWAALS = 2863.9436 - EELEC = -21457.0835 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59071.4837 - Density = 1.0061 - DV/DL = -23.0997 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 248.92 - SC_Etot= 5.1939 SC_EKtot= 5.1939 SC_EPtot = 0.0000 - SC_BOND= 2.5445 SC_ANGLE= 2.0946 SC_DIHED = 3.1822 - SC_14NB= 0.4419 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 263000 TIME(PS) = 546.000 TEMP(K) = 300.23 PRESS = 0.0 - Etot = -15505.8687 EKtot = 3543.5586 EPtot = -19049.4273 - BOND = 29.0962 ANGLE = 20.3026 DIHED = 19.4203 - 1-4 NB = 16.1955 1-4 EEL = -641.7031 VDWAALS = 2701.4073 - EELEC = -21194.1462 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60242.5013 - Density = 0.9853 - DV/DL = -25.6157 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 263000 TIME(PS) = 546.000 TEMP(K) = 300.07 PRESS = 0.0 - Etot = -15501.4039 EKtot = 3548.0234 EPtot = -19049.4273 - BOND = 29.0962 ANGLE = 20.3026 DIHED = 19.4203 - 1-4 NB = 16.1955 1-4 EEL = -641.7031 VDWAALS = 2701.4073 - EELEC = -21194.1462 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60242.5013 - Density = 0.9866 - DV/DL = -25.6157 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 288.76 - SC_Etot= 6.0252 SC_EKtot= 6.0252 SC_EPtot = 0.0000 - SC_BOND= 1.0842 SC_ANGLE= 3.2713 SC_DIHED = 4.1701 - SC_14NB= 0.3537 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 264000 TIME(PS) = 548.000 TEMP(K) = 299.72 PRESS = 0.0 - Etot = -15458.7267 EKtot = 3537.5867 EPtot = -18996.3133 - BOND = 27.0876 ANGLE = 16.0727 DIHED = 17.4025 - 1-4 NB = 16.7880 1-4 EEL = -644.7311 VDWAALS = 2717.0145 - EELEC = -21145.9476 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59410.0348 - Density = 0.9992 - DV/DL = -28.6215 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 264000 TIME(PS) = 548.000 TEMP(K) = 299.70 PRESS = 0.0 - Etot = -15452.7494 EKtot = 3543.5640 EPtot = -18996.3133 - BOND = 27.0876 ANGLE = 16.0727 DIHED = 17.4025 - 1-4 NB = 16.7880 1-4 EEL = -644.7311 VDWAALS = 2717.0145 - EELEC = -21145.9476 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59410.0348 - Density = 1.0004 - DV/DL = -28.6215 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 372.36 - SC_Etot= 7.7695 SC_EKtot= 7.7695 SC_EPtot = 0.0000 - SC_BOND= 1.9570 SC_ANGLE= 3.5291 SC_DIHED = 2.9334 - SC_14NB= 0.5173 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 265000 TIME(PS) = 550.000 TEMP(K) = 302.19 PRESS = 0.0 - Etot = -15391.0685 EKtot = 3566.7004 EPtot = -18957.7690 - BOND = 25.6012 ANGLE = 22.0520 DIHED = 21.0881 - 1-4 NB = 14.1361 1-4 EEL = -635.6101 VDWAALS = 2847.2133 - EELEC = -21252.2495 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60138.4015 - Density = 0.9871 - DV/DL = -15.3505 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 265000 TIME(PS) = 550.000 TEMP(K) = 301.93 PRESS = 0.0 - Etot = -15387.8039 EKtot = 3569.9651 EPtot = -18957.7690 - BOND = 25.6012 ANGLE = 22.0520 DIHED = 21.0881 - 1-4 NB = 14.1361 1-4 EEL = -635.6101 VDWAALS = 2847.2133 - EELEC = -21252.2495 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60138.4015 - Density = 0.9883 - DV/DL = -15.3505 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 171.72 - SC_Etot= 3.5831 SC_EKtot= 3.5831 SC_EPtot = 0.0000 - SC_BOND= 1.5293 SC_ANGLE= 2.9180 SC_DIHED = 4.3219 - SC_14NB= 0.7674 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 266000 TIME(PS) = 552.000 TEMP(K) = 295.18 PRESS = 0.0 - Etot = -15620.1022 EKtot = 3483.9807 EPtot = -19104.0829 - BOND = 40.0301 ANGLE = 23.4898 DIHED = 19.4740 - 1-4 NB = 15.1677 1-4 EEL = -647.6075 VDWAALS = 2881.6868 - EELEC = -21436.3239 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59837.6483 - Density = 0.9920 - DV/DL = -26.6579 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 266000 TIME(PS) = 552.000 TEMP(K) = 295.31 PRESS = 0.0 - Etot = -15612.4421 EKtot = 3491.6409 EPtot = -19104.0829 - BOND = 40.0301 ANGLE = 23.4898 DIHED = 19.4740 - 1-4 NB = 15.1677 1-4 EEL = -647.6075 VDWAALS = 2881.6868 - EELEC = -21436.3239 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59837.6483 - Density = 0.9932 - DV/DL = -26.6579 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 381.95 - SC_Etot= 7.9696 SC_EKtot= 7.9696 SC_EPtot = 0.0000 - SC_BOND= 5.1266 SC_ANGLE= 2.5419 SC_DIHED = 6.4693 - SC_14NB= 0.1868 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 267000 TIME(PS) = 554.000 TEMP(K) = 304.43 PRESS = 0.0 - Etot = -15442.8967 EKtot = 3593.1067 EPtot = -19036.0033 - BOND = 31.1954 ANGLE = 18.0042 DIHED = 18.1377 - 1-4 NB = 15.2697 1-4 EEL = -644.5897 VDWAALS = 2709.1970 - EELEC = -21183.2176 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60444.9721 - Density = 0.9820 - DV/DL = -20.6098 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 267000 TIME(PS) = 554.000 TEMP(K) = 304.35 PRESS = 0.0 - Etot = -15437.4433 EKtot = 3598.5601 EPtot = -19036.0033 - BOND = 31.1954 ANGLE = 18.0042 DIHED = 18.1377 - 1-4 NB = 15.2697 1-4 EEL = -644.5897 VDWAALS = 2709.1970 - EELEC = -21183.2176 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60444.9721 - Density = 0.9833 - DV/DL = -20.6098 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 304.83 - SC_Etot= 6.3605 SC_EKtot= 6.3605 SC_EPtot = 0.0000 - SC_BOND= 1.8493 SC_ANGLE= 3.3889 SC_DIHED = 4.8154 - SC_14NB= 0.8616 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 268000 TIME(PS) = 556.000 TEMP(K) = 297.92 PRESS = 0.0 - Etot = -15542.3844 EKtot = 3516.3772 EPtot = -19058.7616 - BOND = 27.5792 ANGLE = 20.8991 DIHED = 16.3052 - 1-4 NB = 17.2132 1-4 EEL = -640.8611 VDWAALS = 2861.0124 - EELEC = -21360.9097 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60529.4776 - Density = 0.9807 - DV/DL = -20.1205 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 268000 TIME(PS) = 556.000 TEMP(K) = 297.68 PRESS = 0.0 - Etot = -15539.0756 EKtot = 3519.6860 EPtot = -19058.7616 - BOND = 27.5792 ANGLE = 20.8991 DIHED = 16.3052 - 1-4 NB = 17.2132 1-4 EEL = -640.8611 VDWAALS = 2861.0124 - EELEC = -21360.9097 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60529.4776 - Density = 0.9819 - DV/DL = -20.1205 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 196.84 - SC_Etot= 4.1071 SC_EKtot= 4.1071 SC_EPtot = 0.0000 - SC_BOND= 2.6442 SC_ANGLE= 2.8915 SC_DIHED = 5.5662 - SC_14NB= 1.1948 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 269000 TIME(PS) = 558.000 TEMP(K) = 300.07 PRESS = 0.0 - Etot = -15438.6371 EKtot = 3541.6655 EPtot = -18980.3027 - BOND = 37.3232 ANGLE = 19.2071 DIHED = 17.2236 - 1-4 NB = 16.9278 1-4 EEL = -631.5269 VDWAALS = 2871.7419 - EELEC = -21311.1994 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60152.9765 - Density = 0.9868 - DV/DL = -15.3458 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 269000 TIME(PS) = 558.000 TEMP(K) = 300.35 PRESS = 0.0 - Etot = -15429.0290 EKtot = 3551.2737 EPtot = -18980.3027 - BOND = 37.3232 ANGLE = 19.2071 DIHED = 17.2236 - 1-4 NB = 16.9278 1-4 EEL = -631.5269 VDWAALS = 2871.7419 - EELEC = -21311.1994 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60152.9765 - Density = 0.9880 - DV/DL = -15.3458 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 566.36 - SC_Etot= 11.8175 SC_EKtot= 11.8175 SC_EPtot = 0.0000 - SC_BOND= 3.6080 SC_ANGLE= 2.3530 SC_DIHED = 4.5358 - SC_14NB= 0.5207 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 270000 TIME(PS) = 560.000 TEMP(K) = 296.93 PRESS = 0.0 - Etot = -15533.7103 EKtot = 3504.6584 EPtot = -19038.3688 - BOND = 25.2254 ANGLE = 19.9583 DIHED = 15.8681 - 1-4 NB = 12.9764 1-4 EEL = -634.5701 VDWAALS = 2783.6772 - EELEC = -21261.5041 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59748.8757 - Density = 0.9935 - DV/DL = -6.6027 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 270000 TIME(PS) = 560.000 TEMP(K) = 297.03 PRESS = 0.0 - Etot = -15526.3861 EKtot = 3511.9827 EPtot = -19038.3688 - BOND = 25.2254 ANGLE = 19.9583 DIHED = 15.8681 - 1-4 NB = 12.9764 1-4 EEL = -634.5701 VDWAALS = 2783.6772 - EELEC = -21261.5041 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59748.8757 - Density = 0.9947 - DV/DL = -6.6027 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 387.27 - SC_Etot= 8.0806 SC_EKtot= 8.0806 SC_EPtot = 0.0000 - SC_BOND= 1.4709 SC_ANGLE= 2.0900 SC_DIHED = 4.5849 - SC_14NB= 0.8996 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 271000 TIME(PS) = 562.000 TEMP(K) = 301.02 PRESS = 0.0 - Etot = -15616.9519 EKtot = 3552.9170 EPtot = -19169.8689 - BOND = 30.2860 ANGLE = 25.1257 DIHED = 15.9465 - 1-4 NB = 13.7532 1-4 EEL = -637.5533 VDWAALS = 2796.8739 - EELEC = -21414.3008 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59383.2037 - Density = 0.9996 - DV/DL = -27.4358 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 271000 TIME(PS) = 562.000 TEMP(K) = 300.99 PRESS = 0.0 - Etot = -15611.0112 EKtot = 3558.8577 EPtot = -19169.8689 - BOND = 30.2860 ANGLE = 25.1257 DIHED = 15.9465 - 1-4 NB = 13.7532 1-4 EEL = -637.5533 VDWAALS = 2796.8739 - EELEC = -21414.3008 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59383.2037 - Density = 1.0008 - DV/DL = -27.4358 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 336.68 - SC_Etot= 7.0249 SC_EKtot= 7.0249 SC_EPtot = 0.0000 - SC_BOND= 2.5115 SC_ANGLE= 2.6052 SC_DIHED = 5.5764 - SC_14NB= 1.6478 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 272000 TIME(PS) = 564.000 TEMP(K) = 297.65 PRESS = 0.0 - Etot = -15511.3076 EKtot = 3513.1772 EPtot = -19024.4848 - BOND = 31.4737 ANGLE = 17.3260 DIHED = 16.2309 - 1-4 NB = 15.3675 1-4 EEL = -639.3444 VDWAALS = 2788.2726 - EELEC = -21253.8111 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59696.5175 - Density = 0.9944 - DV/DL = -25.5245 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 272000 TIME(PS) = 564.000 TEMP(K) = 297.80 PRESS = 0.0 - Etot = -15503.3071 EKtot = 3521.1777 EPtot = -19024.4848 - BOND = 31.4737 ANGLE = 17.3260 DIHED = 16.2309 - 1-4 NB = 15.3675 1-4 EEL = -639.3444 VDWAALS = 2788.2726 - EELEC = -21253.8111 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59696.5175 - Density = 0.9956 - DV/DL = -25.5245 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 461.30 - SC_Etot= 9.6253 SC_EKtot= 9.6253 SC_EPtot = 0.0000 - SC_BOND= 1.4487 SC_ANGLE= 6.6563 SC_DIHED = 4.4217 - SC_14NB= 0.2425 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 273000 TIME(PS) = 566.000 TEMP(K) = 299.41 PRESS = 0.0 - Etot = -15488.3822 EKtot = 3533.9697 EPtot = -19022.3519 - BOND = 27.9523 ANGLE = 17.8015 DIHED = 18.9763 - 1-4 NB = 14.1998 1-4 EEL = -635.6784 VDWAALS = 2738.1464 - EELEC = -21203.7499 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59683.9891 - Density = 0.9946 - DV/DL = -21.9980 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 273000 TIME(PS) = 566.000 TEMP(K) = 299.44 PRESS = 0.0 - Etot = -15481.8178 EKtot = 3540.5342 EPtot = -19022.3519 - BOND = 27.9523 ANGLE = 17.8015 DIHED = 18.9763 - 1-4 NB = 14.1998 1-4 EEL = -635.6784 VDWAALS = 2738.1464 - EELEC = -21203.7499 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59683.9891 - Density = 0.9958 - DV/DL = -21.9980 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 355.37 - SC_Etot= 7.4150 SC_EKtot= 7.4150 SC_EPtot = 0.0000 - SC_BOND= 1.8917 SC_ANGLE= 3.4353 SC_DIHED = 2.6872 - SC_14NB= 1.0486 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 274000 TIME(PS) = 568.000 TEMP(K) = 305.70 PRESS = 0.0 - Etot = -15488.0750 EKtot = 3608.2021 EPtot = -19096.2771 - BOND = 36.9125 ANGLE = 18.8733 DIHED = 21.2411 - 1-4 NB = 16.9251 1-4 EEL = -637.7233 VDWAALS = 2786.6731 - EELEC = -21339.1790 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59347.2853 - Density = 1.0002 - DV/DL = -14.3743 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 274000 TIME(PS) = 568.000 TEMP(K) = 305.61 PRESS = 0.0 - Etot = -15482.8474 EKtot = 3613.4297 EPtot = -19096.2771 - BOND = 36.9125 ANGLE = 18.8733 DIHED = 21.2411 - 1-4 NB = 16.9251 1-4 EEL = -637.7233 VDWAALS = 2786.6731 - EELEC = -21339.1790 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59347.2853 - Density = 1.0014 - DV/DL = -14.3743 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 266.62 - SC_Etot= 5.5632 SC_EKtot= 5.5632 SC_EPtot = 0.0000 - SC_BOND= 7.0987 SC_ANGLE= 5.1456 SC_DIHED = 4.2824 - SC_14NB= 0.8202 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 275000 TIME(PS) = 570.000 TEMP(K) = 296.20 PRESS = 0.0 - Etot = -15450.6887 EKtot = 3496.0732 EPtot = -18946.7619 - BOND = 30.9565 ANGLE = 20.6317 DIHED = 22.8484 - 1-4 NB = 13.5941 1-4 EEL = -645.6348 VDWAALS = 2741.5718 - EELEC = -21130.7296 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59769.6397 - Density = 0.9931 - DV/DL = -11.2535 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 275000 TIME(PS) = 570.000 TEMP(K) = 296.33 PRESS = 0.0 - Etot = -15442.9694 EKtot = 3503.7925 EPtot = -18946.7619 - BOND = 30.9565 ANGLE = 20.6317 DIHED = 22.8484 - 1-4 NB = 13.5941 1-4 EEL = -645.6348 VDWAALS = 2741.5718 - EELEC = -21130.7296 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59769.6397 - Density = 0.9944 - DV/DL = -11.2535 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 454.62 - SC_Etot= 9.4859 SC_EKtot= 9.4859 SC_EPtot = 0.0000 - SC_BOND= 3.7723 SC_ANGLE= 4.1549 SC_DIHED = 3.2379 - SC_14NB= 0.2989 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 276000 TIME(PS) = 572.000 TEMP(K) = 299.16 PRESS = 0.0 - Etot = -15509.1674 EKtot = 3531.0032 EPtot = -19040.1706 - BOND = 31.8710 ANGLE = 17.2556 DIHED = 19.7959 - 1-4 NB = 15.5831 1-4 EEL = -637.4809 VDWAALS = 2787.7027 - EELEC = -21274.8979 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59946.9148 - Density = 0.9902 - DV/DL = -6.6050 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 276000 TIME(PS) = 572.000 TEMP(K) = 299.25 PRESS = 0.0 - Etot = -15501.8591 EKtot = 3538.3115 EPtot = -19040.1706 - BOND = 31.8710 ANGLE = 17.2556 DIHED = 19.7959 - 1-4 NB = 15.5831 1-4 EEL = -637.4809 VDWAALS = 2787.7027 - EELEC = -21274.8979 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59946.9148 - Density = 0.9914 - DV/DL = -6.6050 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 390.02 - SC_Etot= 8.1379 SC_EKtot= 8.1379 SC_EPtot = 0.0000 - SC_BOND= 1.7399 SC_ANGLE= 2.9850 SC_DIHED = 6.6346 - SC_14NB= 0.7071 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 277000 TIME(PS) = 574.000 TEMP(K) = 290.53 PRESS = 0.0 - Etot = -15556.7763 EKtot = 3429.0520 EPtot = -18985.8283 - BOND = 31.6375 ANGLE = 21.4764 DIHED = 21.4763 - 1-4 NB = 13.5787 1-4 EEL = -641.6378 VDWAALS = 2776.4086 - EELEC = -21208.7680 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59921.3858 - Density = 0.9906 - DV/DL = -30.2211 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 277000 TIME(PS) = 574.000 TEMP(K) = 290.19 PRESS = 0.0 - Etot = -15554.6669 EKtot = 3431.1614 EPtot = -18985.8283 - BOND = 31.6375 ANGLE = 21.4764 DIHED = 21.4763 - 1-4 NB = 13.5787 1-4 EEL = -641.6378 VDWAALS = 2776.4086 - EELEC = -21208.7680 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59921.3858 - Density = 0.9918 - DV/DL = -30.2211 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 115.92 - SC_Etot= 2.4188 SC_EKtot= 2.4188 SC_EPtot = 0.0000 - SC_BOND= 0.6385 SC_ANGLE= 2.7707 SC_DIHED = 4.3135 - SC_14NB= 0.5280 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 278000 TIME(PS) = 576.000 TEMP(K) = 291.61 PRESS = 0.0 - Etot = -15486.9812 EKtot = 3441.8315 EPtot = -18928.8127 - BOND = 31.9111 ANGLE = 19.0388 DIHED = 15.6042 - 1-4 NB = 11.5905 1-4 EEL = -631.1952 VDWAALS = 2760.9041 - EELEC = -21136.6664 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59778.1929 - Density = 0.9930 - DV/DL = -26.0894 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 278000 TIME(PS) = 576.000 TEMP(K) = 291.55 PRESS = 0.0 - Etot = -15481.5471 EKtot = 3447.2656 EPtot = -18928.8127 - BOND = 31.9111 ANGLE = 19.0388 DIHED = 15.6042 - 1-4 NB = 11.5905 1-4 EEL = -631.1952 VDWAALS = 2760.9041 - EELEC = -21136.6664 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59778.1929 - Density = 0.9942 - DV/DL = -26.0894 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 352.56 - SC_Etot= 7.3564 SC_EKtot= 7.3564 SC_EPtot = 0.0000 - SC_BOND= 1.5055 SC_ANGLE= 2.7784 SC_DIHED = 3.5581 - SC_14NB= 0.2236 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 279000 TIME(PS) = 578.000 TEMP(K) = 295.31 PRESS = 0.0 - Etot = -15536.2002 EKtot = 3485.4929 EPtot = -19021.6931 - BOND = 25.0577 ANGLE = 24.0058 DIHED = 17.2725 - 1-4 NB = 14.6389 1-4 EEL = -642.8907 VDWAALS = 2692.6452 - EELEC = -21152.4225 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60027.5852 - Density = 0.9889 - DV/DL = -24.2234 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 279000 TIME(PS) = 578.000 TEMP(K) = 295.15 PRESS = 0.0 - Etot = -15531.9116 EKtot = 3489.7815 EPtot = -19021.6931 - BOND = 25.0577 ANGLE = 24.0058 DIHED = 17.2725 - 1-4 NB = 14.6389 1-4 EEL = -642.8907 VDWAALS = 2692.6452 - EELEC = -21152.4225 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60027.5852 - Density = 0.9901 - DV/DL = -24.2234 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 246.10 - SC_Etot= 5.1351 SC_EKtot= 5.1351 SC_EPtot = 0.0000 - SC_BOND= 0.9304 SC_ANGLE= 2.3564 SC_DIHED = 4.2335 - SC_14NB= 1.0217 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 280000 TIME(PS) = 580.000 TEMP(K) = 297.13 PRESS = 0.0 - Etot = -15487.4652 EKtot = 3507.0200 EPtot = -18994.4852 - BOND = 28.1513 ANGLE = 20.6882 DIHED = 15.7261 - 1-4 NB = 13.7416 1-4 EEL = -641.5995 VDWAALS = 2784.3220 - EELEC = -21215.5149 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60158.3419 - Density = 0.9867 - DV/DL = -6.9764 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 280000 TIME(PS) = 580.000 TEMP(K) = 296.82 PRESS = 0.0 - Etot = -15484.9884 EKtot = 3509.4968 EPtot = -18994.4852 - BOND = 28.1513 ANGLE = 20.6882 DIHED = 15.7261 - 1-4 NB = 13.7416 1-4 EEL = -641.5995 VDWAALS = 2784.3220 - EELEC = -21215.5149 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60158.3419 - Density = 0.9879 - DV/DL = -6.9764 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 169.06 - SC_Etot= 3.5275 SC_EKtot= 3.5275 SC_EPtot = 0.0000 - SC_BOND= 1.8159 SC_ANGLE= 2.5666 SC_DIHED = 5.2460 - SC_14NB= 0.6739 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 281000 TIME(PS) = 582.000 TEMP(K) = 294.17 PRESS = 0.0 - Etot = -15600.0933 EKtot = 3472.0303 EPtot = -19072.1236 - BOND = 24.4890 ANGLE = 15.4686 DIHED = 16.9283 - 1-4 NB = 13.4443 1-4 EEL = -638.7607 VDWAALS = 2740.3927 - EELEC = -21244.0858 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59633.7868 - Density = 0.9954 - DV/DL = -17.7103 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 281000 TIME(PS) = 582.000 TEMP(K) = 294.34 PRESS = 0.0 - Etot = -15591.9649 EKtot = 3480.1587 EPtot = -19072.1236 - BOND = 24.4890 ANGLE = 15.4686 DIHED = 16.9283 - 1-4 NB = 13.4443 1-4 EEL = -638.7607 VDWAALS = 2740.3927 - EELEC = -21244.0858 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59633.7868 - Density = 0.9966 - DV/DL = -17.7103 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 468.28 - SC_Etot= 9.7709 SC_EKtot= 9.7709 SC_EPtot = 0.0000 - SC_BOND= 4.3980 SC_ANGLE= 2.5402 SC_DIHED = 5.8952 - SC_14NB= 0.4046 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 282000 TIME(PS) = 584.000 TEMP(K) = 303.49 PRESS = 0.0 - Etot = -15353.6033 EKtot = 3582.0811 EPtot = -18935.6844 - BOND = 36.6779 ANGLE = 19.5468 DIHED = 21.0384 - 1-4 NB = 13.3355 1-4 EEL = -637.6111 VDWAALS = 2851.6789 - EELEC = -21240.3508 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59913.1406 - Density = 0.9908 - DV/DL = -10.1768 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 282000 TIME(PS) = 584.000 TEMP(K) = 303.33 PRESS = 0.0 - Etot = -15349.1355 EKtot = 3586.5488 EPtot = -18935.6844 - BOND = 36.6779 ANGLE = 19.5468 DIHED = 21.0384 - 1-4 NB = 13.3355 1-4 EEL = -637.6111 VDWAALS = 2851.6789 - EELEC = -21240.3508 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59913.1406 - Density = 0.9920 - DV/DL = -10.1768 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 227.20 - SC_Etot= 4.7406 SC_EKtot= 4.7406 SC_EPtot = 0.0000 - SC_BOND= 1.7432 SC_ANGLE= 0.9082 SC_DIHED = 3.4281 - SC_14NB= 0.9948 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 283000 TIME(PS) = 586.000 TEMP(K) = 305.67 PRESS = 0.0 - Etot = -15301.5510 EKtot = 3607.7976 EPtot = -18909.3486 - BOND = 30.4800 ANGLE = 18.3256 DIHED = 20.4173 - 1-4 NB = 13.2576 1-4 EEL = -632.5737 VDWAALS = 2581.0138 - EELEC = -20940.2691 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60183.8816 - Density = 0.9863 - DV/DL = -17.1269 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 283000 TIME(PS) = 586.000 TEMP(K) = 305.66 PRESS = 0.0 - Etot = -15295.3400 EKtot = 3614.0085 EPtot = -18909.3486 - BOND = 30.4800 ANGLE = 18.3256 DIHED = 20.4173 - 1-4 NB = 13.2576 1-4 EEL = -632.5737 VDWAALS = 2581.0138 - EELEC = -20940.2691 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60183.8816 - Density = 0.9875 - DV/DL = -17.1269 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 364.34 - SC_Etot= 7.6022 SC_EKtot= 7.6022 SC_EPtot = 0.0000 - SC_BOND= 3.4004 SC_ANGLE= 3.0091 SC_DIHED = 4.4117 - SC_14NB= 0.5410 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 284000 TIME(PS) = 588.000 TEMP(K) = 299.50 PRESS = 0.0 - Etot = -15423.7989 EKtot = 3534.9778 EPtot = -18958.7767 - BOND = 25.4103 ANGLE = 10.1772 DIHED = 18.3932 - 1-4 NB = 12.9366 1-4 EEL = -636.5953 VDWAALS = 2792.7944 - EELEC = -21181.8932 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60519.7522 - Density = 0.9808 - DV/DL = -15.9682 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 284000 TIME(PS) = 588.000 TEMP(K) = 299.37 PRESS = 0.0 - Etot = -15419.1324 EKtot = 3539.6443 EPtot = -18958.7767 - BOND = 25.4103 ANGLE = 10.1772 DIHED = 18.3932 - 1-4 NB = 12.9366 1-4 EEL = -636.5953 VDWAALS = 2792.7944 - EELEC = -21181.8932 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60519.7522 - Density = 0.9820 - DV/DL = -15.9682 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 234.46 - SC_Etot= 4.8920 SC_EKtot= 4.8920 SC_EPtot = 0.0000 - SC_BOND= 1.6322 SC_ANGLE= 1.2754 SC_DIHED = 5.4259 - SC_14NB= 1.2448 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 285000 TIME(PS) = 590.000 TEMP(K) = 299.90 PRESS = 0.0 - Etot = -15357.7806 EKtot = 3539.7480 EPtot = -18897.5287 - BOND = 29.0295 ANGLE = 16.9210 DIHED = 14.4293 - 1-4 NB = 17.0631 1-4 EEL = -638.0427 VDWAALS = 2698.0262 - EELEC = -21034.9549 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59978.3123 - Density = 0.9897 - DV/DL = -30.9922 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 285000 TIME(PS) = 590.000 TEMP(K) = 299.72 PRESS = 0.0 - Etot = -15353.7284 EKtot = 3543.8003 EPtot = -18897.5287 - BOND = 29.0295 ANGLE = 16.9210 DIHED = 14.4293 - 1-4 NB = 17.0631 1-4 EEL = -638.0427 VDWAALS = 2698.0262 - EELEC = -21034.9549 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59978.3123 - Density = 0.9909 - DV/DL = -30.9922 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 195.17 - SC_Etot= 4.0722 SC_EKtot= 4.0722 SC_EPtot = 0.0000 - SC_BOND= 3.6797 SC_ANGLE= 5.9543 SC_DIHED = 2.5578 - SC_14NB= 0.5579 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 286000 TIME(PS) = 592.000 TEMP(K) = 300.64 PRESS = 0.0 - Etot = -15534.1990 EKtot = 3548.4104 EPtot = -19082.6094 - BOND = 26.1846 ANGLE = 21.6659 DIHED = 15.3122 - 1-4 NB = 15.7227 1-4 EEL = -638.2108 VDWAALS = 2798.7525 - EELEC = -21322.0366 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59437.1900 - Density = 0.9987 - DV/DL = -13.8893 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 286000 TIME(PS) = 592.000 TEMP(K) = 300.42 PRESS = 0.0 - Etot = -15530.5101 EKtot = 3552.0994 EPtot = -19082.6094 - BOND = 26.1846 ANGLE = 21.6659 DIHED = 15.3122 - 1-4 NB = 15.7227 1-4 EEL = -638.2108 VDWAALS = 2798.7525 - EELEC = -21322.0366 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59437.1900 - Density = 0.9999 - DV/DL = -13.8893 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 197.67 - SC_Etot= 4.1245 SC_EKtot= 4.1245 SC_EPtot = 0.0000 - SC_BOND= 2.5787 SC_ANGLE= 2.1887 SC_DIHED = 3.6565 - SC_14NB= 0.3999 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 287000 TIME(PS) = 594.000 TEMP(K) = 302.51 PRESS = 0.0 - Etot = -15532.8501 EKtot = 3570.4551 EPtot = -19103.3052 - BOND = 23.9907 ANGLE = 19.7622 DIHED = 16.5477 - 1-4 NB = 15.5721 1-4 EEL = -635.6179 VDWAALS = 2807.2179 - EELEC = -21350.7779 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59618.3076 - Density = 0.9957 - DV/DL = -24.6899 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 287000 TIME(PS) = 594.000 TEMP(K) = 302.40 PRESS = 0.0 - Etot = -15527.7469 EKtot = 3575.5583 EPtot = -19103.3052 - BOND = 23.9907 ANGLE = 19.7622 DIHED = 16.5477 - 1-4 NB = 15.5721 1-4 EEL = -635.6179 VDWAALS = 2807.2179 - EELEC = -21350.7779 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59618.3076 - Density = 0.9969 - DV/DL = -24.6899 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 260.46 - SC_Etot= 5.4347 SC_EKtot= 5.4347 SC_EPtot = 0.0000 - SC_BOND= 1.9081 SC_ANGLE= 3.5452 SC_DIHED = 4.6012 - SC_14NB= 0.1138 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 288000 TIME(PS) = 596.000 TEMP(K) = 300.27 PRESS = 0.0 - Etot = -15510.4636 EKtot = 3544.0288 EPtot = -19054.4924 - BOND = 26.6038 ANGLE = 22.0889 DIHED = 24.6494 - 1-4 NB = 15.6320 1-4 EEL = -638.6616 VDWAALS = 2708.6176 - EELEC = -21213.4226 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60041.5316 - Density = 0.9886 - DV/DL = -13.1621 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 288000 TIME(PS) = 596.000 TEMP(K) = 299.98 PRESS = 0.0 - Etot = -15507.5974 EKtot = 3546.8950 EPtot = -19054.4924 - BOND = 26.6038 ANGLE = 22.0889 DIHED = 24.6494 - 1-4 NB = 15.6320 1-4 EEL = -638.6616 VDWAALS = 2708.6176 - EELEC = -21213.4226 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60041.5316 - Density = 0.9899 - DV/DL = -13.1621 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 151.65 - SC_Etot= 3.1643 SC_EKtot= 3.1643 SC_EPtot = 0.0000 - SC_BOND= 1.6314 SC_ANGLE= 2.0767 SC_DIHED = 4.9702 - SC_14NB= 0.4014 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 289000 TIME(PS) = 598.000 TEMP(K) = 297.31 PRESS = 0.0 - Etot = -15567.4729 EKtot = 3509.1658 EPtot = -19076.6387 - BOND = 29.0689 ANGLE = 18.7695 DIHED = 18.6065 - 1-4 NB = 14.9628 1-4 EEL = -639.7638 VDWAALS = 2834.0470 - EELEC = -21352.3295 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60208.5990 - Density = 0.9859 - DV/DL = -22.8383 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 289000 TIME(PS) = 598.000 TEMP(K) = 297.18 PRESS = 0.0 - Etot = -15562.7988 EKtot = 3513.8398 EPtot = -19076.6387 - BOND = 29.0689 ANGLE = 18.7695 DIHED = 18.6065 - 1-4 NB = 14.9628 1-4 EEL = -639.7638 VDWAALS = 2834.0470 - EELEC = -21352.3295 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60208.5990 - Density = 0.9871 - DV/DL = -22.8383 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 252.10 - SC_Etot= 5.2602 SC_EKtot= 5.2602 SC_EPtot = 0.0000 - SC_BOND= 1.5339 SC_ANGLE= 4.5422 SC_DIHED = 5.6576 - SC_14NB= 0.9108 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 290000 TIME(PS) = 600.000 TEMP(K) = 297.77 PRESS = 0.0 - Etot = -15467.7979 EKtot = 3514.5156 EPtot = -18982.3135 - BOND = 25.4963 ANGLE = 21.9252 DIHED = 13.3653 - 1-4 NB = 14.7887 1-4 EEL = -636.6254 VDWAALS = 2810.7868 - EELEC = -21232.0504 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60471.6583 - Density = 0.9816 - DV/DL = -13.9728 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 290000 TIME(PS) = 600.000 TEMP(K) = 297.57 PRESS = 0.0 - Etot = -15463.9443 EKtot = 3518.3691 EPtot = -18982.3135 - BOND = 25.4963 ANGLE = 21.9252 DIHED = 13.3653 - 1-4 NB = 14.7887 1-4 EEL = -636.6254 VDWAALS = 2810.7868 - EELEC = -21232.0504 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60471.6583 - Density = 0.9828 - DV/DL = -13.9728 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 200.80 - SC_Etot= 4.1899 SC_EKtot= 4.1899 SC_EPtot = 0.0000 - SC_BOND= 4.4021 SC_ANGLE= 5.1712 SC_DIHED = 4.2757 - SC_14NB= 0.3098 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 291000 TIME(PS) = 602.000 TEMP(K) = 295.91 PRESS = 0.0 - Etot = -15517.7688 EKtot = 3492.5845 EPtot = -19010.3532 - BOND = 28.1609 ANGLE = 18.1043 DIHED = 17.9719 - 1-4 NB = 12.8830 1-4 EEL = -639.2820 VDWAALS = 2754.8371 - EELEC = -21203.0285 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.8914 - Density = 0.9895 - DV/DL = -10.2096 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 291000 TIME(PS) = 602.000 TEMP(K) = 295.94 PRESS = 0.0 - Etot = -15511.2116 EKtot = 3499.1416 EPtot = -19010.3532 - BOND = 28.1609 ANGLE = 18.1043 DIHED = 17.9719 - 1-4 NB = 12.8830 1-4 EEL = -639.2820 VDWAALS = 2754.8371 - EELEC = -21203.0285 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.8914 - Density = 0.9907 - DV/DL = -10.2096 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 335.64 - SC_Etot= 7.0032 SC_EKtot= 7.0032 SC_EPtot = 0.0000 - SC_BOND= 5.4547 SC_ANGLE= 3.3073 SC_DIHED = 3.2470 - SC_14NB= 0.9070 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 292000 TIME(PS) = 604.000 TEMP(K) = 299.90 PRESS = 0.0 - Etot = -15364.6524 EKtot = 3539.6614 EPtot = -18904.3138 - BOND = 25.9194 ANGLE = 21.8018 DIHED = 13.7886 - 1-4 NB = 14.4144 1-4 EEL = -633.5372 VDWAALS = 2727.8533 - EELEC = -21074.5540 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60066.6210 - Density = 0.9882 - DV/DL = -13.8575 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 292000 TIME(PS) = 604.000 TEMP(K) = 299.61 PRESS = 0.0 - Etot = -15361.7537 EKtot = 3542.5601 EPtot = -18904.3138 - BOND = 25.9194 ANGLE = 21.8018 DIHED = 13.7886 - 1-4 NB = 14.4144 1-4 EEL = -633.5372 VDWAALS = 2727.8533 - EELEC = -21074.5540 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60066.6210 - Density = 0.9894 - DV/DL = -13.8575 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 194.55 - SC_Etot= 4.0594 SC_EKtot= 4.0594 SC_EPtot = 0.0000 - SC_BOND= 1.3818 SC_ANGLE= 5.4805 SC_DIHED = 3.0794 - SC_14NB= 0.7746 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 293000 TIME(PS) = 606.000 TEMP(K) = 293.90 PRESS = 0.0 - Etot = -15472.0940 EKtot = 3468.8523 EPtot = -18940.9463 - BOND = 30.8541 ANGLE = 20.1220 DIHED = 20.0558 - 1-4 NB = 14.3281 1-4 EEL = -642.1226 VDWAALS = 2760.5406 - EELEC = -21144.7242 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60195.1389 - Density = 0.9861 - DV/DL = -9.3176 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 293000 TIME(PS) = 606.000 TEMP(K) = 293.76 PRESS = 0.0 - Etot = -15467.5725 EKtot = 3473.3738 EPtot = -18940.9463 - BOND = 30.8541 ANGLE = 20.1220 DIHED = 20.0558 - 1-4 NB = 14.3281 1-4 EEL = -642.1226 VDWAALS = 2760.5406 - EELEC = -21144.7242 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60195.1389 - Density = 0.9873 - DV/DL = -9.3176 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 244.65 - SC_Etot= 5.1048 SC_EKtot= 5.1048 SC_EPtot = 0.0000 - SC_BOND= 1.0268 SC_ANGLE= 3.0687 SC_DIHED = 5.1820 - SC_14NB= 0.5810 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 294000 TIME(PS) = 608.000 TEMP(K) = 304.99 PRESS = 0.0 - Etot = -15462.9854 EKtot = 3599.8127 EPtot = -19062.7981 - BOND = 23.8552 ANGLE = 19.5730 DIHED = 19.4651 - 1-4 NB = 15.0102 1-4 EEL = -638.3197 VDWAALS = 2783.8739 - EELEC = -21286.2558 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60421.9398 - Density = 0.9824 - DV/DL = -22.0336 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 294000 TIME(PS) = 608.000 TEMP(K) = 304.71 PRESS = 0.0 - Etot = -15460.0289 EKtot = 3602.7693 EPtot = -19062.7981 - BOND = 23.8552 ANGLE = 19.5730 DIHED = 19.4651 - 1-4 NB = 15.0102 1-4 EEL = -638.3197 VDWAALS = 2783.8739 - EELEC = -21286.2558 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60421.9398 - Density = 0.9836 - DV/DL = -22.0336 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 319.90 - SC_Etot= 6.6749 SC_EKtot= 6.6749 SC_EPtot = 0.0000 - SC_BOND= 4.2603 SC_ANGLE= 2.3342 SC_DIHED = 4.7077 - SC_14NB= 0.1450 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 295000 TIME(PS) = 610.000 TEMP(K) = 303.47 PRESS = 0.0 - Etot = -15501.2820 EKtot = 3581.8826 EPtot = -19083.1646 - BOND = 26.7823 ANGLE = 20.1987 DIHED = 14.4914 - 1-4 NB = 14.9823 1-4 EEL = -648.8607 VDWAALS = 2758.6728 - EELEC = -21269.4314 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60286.7761 - Density = 0.9846 - DV/DL = -15.1926 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 295000 TIME(PS) = 610.000 TEMP(K) = 303.44 PRESS = 0.0 - Etot = -15495.3047 EKtot = 3587.8599 EPtot = -19083.1646 - BOND = 26.7823 ANGLE = 20.1987 DIHED = 14.4914 - 1-4 NB = 14.9823 1-4 EEL = -648.8607 VDWAALS = 2758.6728 - EELEC = -21269.4314 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60286.7761 - Density = 0.9858 - DV/DL = -15.1926 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 322.40 - SC_Etot= 6.7271 SC_EKtot= 6.7271 SC_EPtot = 0.0000 - SC_BOND= 2.3856 SC_ANGLE= 4.5356 SC_DIHED = 3.1921 - SC_14NB= 0.4370 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 296000 TIME(PS) = 612.000 TEMP(K) = 299.27 PRESS = 0.0 - Etot = -15483.3063 EKtot = 3532.2046 EPtot = -19015.5109 - BOND = 23.9020 ANGLE = 18.9856 DIHED = 19.7400 - 1-4 NB = 14.0713 1-4 EEL = -638.8946 VDWAALS = 2751.2218 - EELEC = -21204.5369 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60429.4195 - Density = 0.9823 - DV/DL = -12.4810 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 296000 TIME(PS) = 612.000 TEMP(K) = 299.16 PRESS = 0.0 - Etot = -15478.2877 EKtot = 3537.2231 EPtot = -19015.5109 - BOND = 23.9020 ANGLE = 18.9856 DIHED = 19.7400 - 1-4 NB = 14.0713 1-4 EEL = -638.8946 VDWAALS = 2751.2218 - EELEC = -21204.5369 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60429.4195 - Density = 0.9835 - DV/DL = -12.4810 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 284.47 - SC_Etot= 5.9356 SC_EKtot= 5.9356 SC_EPtot = 0.0000 - SC_BOND= 2.3454 SC_ANGLE= 4.0701 SC_DIHED = 2.8479 - SC_14NB= 0.8300 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 297000 TIME(PS) = 614.000 TEMP(K) = 302.40 PRESS = 0.0 - Etot = -15323.8235 EKtot = 3569.2590 EPtot = -18893.0825 - BOND = 28.8823 ANGLE = 15.9593 DIHED = 13.1934 - 1-4 NB = 16.1358 1-4 EEL = -639.8994 VDWAALS = 2751.5537 - EELEC = -21078.9077 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60802.8767 - Density = 0.9763 - DV/DL = -16.3845 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 297000 TIME(PS) = 614.000 TEMP(K) = 302.66 PRESS = 0.0 - Etot = -15314.4363 EKtot = 3578.6462 EPtot = -18893.0825 - BOND = 28.8823 ANGLE = 15.9593 DIHED = 13.1934 - 1-4 NB = 16.1358 1-4 EEL = -639.8994 VDWAALS = 2751.5537 - EELEC = -21078.9077 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60802.8767 - Density = 0.9775 - DV/DL = -16.3845 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 476.81 - SC_Etot= 9.9489 SC_EKtot= 9.9489 SC_EPtot = 0.0000 - SC_BOND= 1.9829 SC_ANGLE= 2.2805 SC_DIHED = 4.8675 - SC_14NB= 0.3131 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 298000 TIME(PS) = 616.000 TEMP(K) = 300.74 PRESS = 0.0 - Etot = -15388.7351 EKtot = 3549.6440 EPtot = -18938.3791 - BOND = 37.7052 ANGLE = 30.6738 DIHED = 12.6869 - 1-4 NB = 11.7715 1-4 EEL = -640.5425 VDWAALS = 2769.1171 - EELEC = -21159.7911 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60429.1390 - Density = 0.9823 - DV/DL = -17.8268 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 298000 TIME(PS) = 616.000 TEMP(K) = 300.78 PRESS = 0.0 - Etot = -15381.9895 EKtot = 3556.3896 EPtot = -18938.3791 - BOND = 37.7052 ANGLE = 30.6738 DIHED = 12.6869 - 1-4 NB = 11.7715 1-4 EEL = -640.5425 VDWAALS = 2769.1171 - EELEC = -21159.7911 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60429.1390 - Density = 0.9835 - DV/DL = -17.8268 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 358.11 - SC_Etot= 7.4722 SC_EKtot= 7.4722 SC_EPtot = 0.0000 - SC_BOND= 3.6227 SC_ANGLE= 1.3942 SC_DIHED = 4.1456 - SC_14NB= 0.1648 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 299000 TIME(PS) = 618.000 TEMP(K) = 290.44 PRESS = 0.0 - Etot = -15570.4120 EKtot = 3428.0784 EPtot = -18998.4904 - BOND = 32.5183 ANGLE = 24.7837 DIHED = 14.7289 - 1-4 NB = 17.7577 1-4 EEL = -643.6430 VDWAALS = 2750.3500 - EELEC = -21194.9860 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60555.2640 - Density = 0.9803 - DV/DL = -29.8241 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 299000 TIME(PS) = 618.000 TEMP(K) = 290.28 PRESS = 0.0 - Etot = -15566.3139 EKtot = 3432.1765 EPtot = -18998.4904 - BOND = 32.5183 ANGLE = 24.7837 DIHED = 14.7289 - 1-4 NB = 17.7577 1-4 EEL = -643.6430 VDWAALS = 2750.3500 - EELEC = -21194.9860 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60555.2640 - Density = 0.9815 - DV/DL = -29.8241 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 205.61 - SC_Etot= 4.2901 SC_EKtot= 4.2901 SC_EPtot = 0.0000 - SC_BOND= 3.6957 SC_ANGLE= 3.7479 SC_DIHED = 3.4731 - SC_14NB= 0.7108 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 299.88 PRESS = 0.0 - Etot = -15445.4413 EKtot = 3539.4351 EPtot = -18984.8764 - BOND = 32.8531 ANGLE = 14.7375 DIHED = 14.3205 - 1-4 NB = 13.2531 1-4 EEL = -635.9317 VDWAALS = 2741.7807 - EELEC = -21165.8894 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60527.9722 - Density = 0.9807 - DV/DL = -20.7899 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 299.75 PRESS = 0.0 - Etot = -15440.6515 EKtot = 3544.2249 EPtot = -18984.8764 - BOND = 32.8531 ANGLE = 14.7375 DIHED = 14.3205 - 1-4 NB = 13.2531 1-4 EEL = -635.9317 VDWAALS = 2741.7807 - EELEC = -21165.8894 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60527.9722 - Density = 0.9819 - DV/DL = -20.7899 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 299.58 - SC_Etot= 6.2509 SC_EKtot= 6.2509 SC_EPtot = 0.0000 - SC_BOND= 3.3860 SC_ANGLE= 5.0705 SC_DIHED = 3.0473 - SC_14NB= 0.2810 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 298.55 PRESS = 0.0 - Etot = -15490.4541 EKtot = 3523.7344 EPtot = -19014.1885 - BOND = 29.0446 ANGLE = 20.4877 DIHED = 17.9208 - 1-4 NB = 15.3389 1-4 EEL = -639.5704 VDWAALS = 2781.0591 - EELEC = -21238.4691 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60029.6758 - Density = 0.9889 - DV/DL = -19.5346 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 4.00 PRESS = 0.0 - Etot = 85.1567 EKtot = 47.1694 EPtot = 69.3176 - BOND = 3.8578 ANGLE = 3.6176 DIHED = 3.6592 - 1-4 NB = 1.4933 1-4 EEL = 4.3980 VDWAALS = 70.3385 - EELEC = 114.6764 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 420.9938 - Density = 0.0070 - DV/DL = 8.0494 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 298.49 PRESS = 0.0 - Etot = -15484.8814 EKtot = 3529.3071 EPtot = -19014.1885 - BOND = 29.0446 ANGLE = 20.4877 DIHED = 17.9208 - 1-4 NB = 15.3389 1-4 EEL = -639.5704 VDWAALS = 2781.0591 - EELEC = -21238.4691 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60029.6758 - Density = 0.9901 - DV/DL = -19.5346 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 302.56 - SC_Etot= 17.0761 SC_EKtot= 6.3132 SC_EPtot = 10.7629 - SC_BOND= 2.8573 SC_ANGLE= 3.1379 SC_DIHED = 4.2744 - SC_14NB= 0.6025 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 4.00 PRESS = 0.0 - Etot = 85.3158 EKtot = 47.2508 EPtot = 69.3176 - BOND = 3.8578 ANGLE = 3.6176 DIHED = 3.6592 - 1-4 NB = 1.4933 1-4 EEL = 4.3980 VDWAALS = 70.3385 - EELEC = 114.6764 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 420.9938 - Density = 0.0070 - DV/DL = 8.0494 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 94.09 - SC_Etot= 3.2459 SC_EKtot= 1.9632 SC_EPtot = 2.5579 - SC_BOND= 1.5264 SC_ANGLE= 1.3807 SC_DIHED = 1.0943 - SC_14NB= 0.2953 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 4.00 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -19.3392 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3360 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -19.3392 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 301000 TIME(PS) = 622.000 TEMP(K) = 299.19 PRESS = 0.0 - Etot = -15457.9767 EKtot = 3531.3662 EPtot = -18989.3429 - BOND = 35.3923 ANGLE = 26.8032 DIHED = 14.5255 - 1-4 NB = 15.7545 1-4 EEL = -644.0203 VDWAALS = 2678.2058 - EELEC = -21116.0038 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60151.3517 - Density = 0.9868 - DV/DL = -14.5510 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 301000 TIME(PS) = 622.000 TEMP(K) = 299.31 PRESS = 0.0 - Etot = -15450.3463 EKtot = 3538.9966 EPtot = -18989.3429 - BOND = 35.3923 ANGLE = 26.8032 DIHED = 14.5255 - 1-4 NB = 15.7545 1-4 EEL = -644.0203 VDWAALS = 2678.2058 - EELEC = -21116.0038 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60151.3517 - Density = 0.9881 - DV/DL = -14.5510 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 393.74 - SC_Etot= 8.2155 SC_EKtot= 8.2155 SC_EPtot = 0.0000 - SC_BOND= 4.6023 SC_ANGLE= 5.7648 SC_DIHED = 3.3862 - SC_14NB= 0.2276 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 302000 TIME(PS) = 624.000 TEMP(K) = 301.08 PRESS = 0.0 - Etot = -15382.9147 EKtot = 3553.5903 EPtot = -18936.5050 - BOND = 32.1411 ANGLE = 22.3750 DIHED = 13.2468 - 1-4 NB = 15.4132 1-4 EEL = -639.1487 VDWAALS = 2789.2642 - EELEC = -21169.7965 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60461.4112 - Density = 0.9818 - DV/DL = -23.9165 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 302000 TIME(PS) = 624.000 TEMP(K) = 300.77 PRESS = 0.0 - Etot = -15380.2152 EKtot = 3556.2898 EPtot = -18936.5050 - BOND = 32.1411 ANGLE = 22.3750 DIHED = 13.2468 - 1-4 NB = 15.4132 1-4 EEL = -639.1487 VDWAALS = 2789.2642 - EELEC = -21169.7965 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60461.4112 - Density = 0.9830 - DV/DL = -23.9165 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 132.75 - SC_Etot= 2.7698 SC_EKtot= 2.7698 SC_EPtot = 0.0000 - SC_BOND= 5.6383 SC_ANGLE= 2.5128 SC_DIHED = 2.7846 - SC_14NB= 0.2933 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 303000 TIME(PS) = 626.000 TEMP(K) = 302.16 PRESS = 0.0 - Etot = -15370.6212 EKtot = 3566.3318 EPtot = -18936.9530 - BOND = 18.5041 ANGLE = 26.7867 DIHED = 19.0771 - 1-4 NB = 13.1914 1-4 EEL = -639.9506 VDWAALS = 2659.1800 - EELEC = -21033.7417 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60173.1836 - Density = 0.9865 - DV/DL = -27.5477 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 303000 TIME(PS) = 626.000 TEMP(K) = 302.02 PRESS = 0.0 - Etot = -15365.8754 EKtot = 3571.0776 EPtot = -18936.9530 - BOND = 18.5041 ANGLE = 26.7867 DIHED = 19.0771 - 1-4 NB = 13.1914 1-4 EEL = -639.9506 VDWAALS = 2659.1800 - EELEC = -21033.7417 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60173.1836 - Density = 0.9877 - DV/DL = -27.5477 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 278.96 - SC_Etot= 5.8206 SC_EKtot= 5.8206 SC_EPtot = 0.0000 - SC_BOND= 3.3040 SC_ANGLE= 6.0212 SC_DIHED = 3.5780 - SC_14NB= 0.8699 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 304000 TIME(PS) = 628.000 TEMP(K) = 298.59 PRESS = 0.0 - Etot = -15481.6308 EKtot = 3524.2939 EPtot = -19005.9247 - BOND = 28.4878 ANGLE = 24.6597 DIHED = 18.2601 - 1-4 NB = 14.3852 1-4 EEL = -650.2249 VDWAALS = 2656.5478 - EELEC = -21098.0404 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60113.5134 - Density = 0.9875 - DV/DL = -22.3918 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 304000 TIME(PS) = 628.000 TEMP(K) = 298.57 PRESS = 0.0 - Etot = -15475.7089 EKtot = 3530.2158 EPtot = -19005.9247 - BOND = 28.4878 ANGLE = 24.6597 DIHED = 18.2601 - 1-4 NB = 14.3852 1-4 EEL = -650.2249 VDWAALS = 2656.5478 - EELEC = -21098.0404 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60113.5134 - Density = 0.9887 - DV/DL = -22.3918 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 286.50 - SC_Etot= 5.9779 SC_EKtot= 5.9779 SC_EPtot = 0.0000 - SC_BOND= 3.8295 SC_ANGLE= 2.4753 SC_DIHED = 4.4505 - SC_14NB= 0.3556 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 305000 TIME(PS) = 630.000 TEMP(K) = 296.67 PRESS = 0.0 - Etot = -15482.7210 EKtot = 3501.5522 EPtot = -18984.2733 - BOND = 28.4883 ANGLE = 17.9312 DIHED = 18.6348 - 1-4 NB = 15.0880 1-4 EEL = -640.7688 VDWAALS = 2851.7412 - EELEC = -21275.3880 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60188.6827 - Density = 0.9862 - DV/DL = -26.5918 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 305000 TIME(PS) = 630.000 TEMP(K) = 297.03 PRESS = 0.0 - Etot = -15472.2860 EKtot = 3511.9873 EPtot = -18984.2733 - BOND = 28.4883 ANGLE = 17.9312 DIHED = 18.6348 - 1-4 NB = 15.0880 1-4 EEL = -640.7688 VDWAALS = 2851.7412 - EELEC = -21275.3880 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60188.6827 - Density = 0.9874 - DV/DL = -26.5918 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 519.23 - SC_Etot= 10.8339 SC_EKtot= 10.8339 SC_EPtot = 0.0000 - SC_BOND= 1.2283 SC_ANGLE= 2.9815 SC_DIHED = 4.7797 - SC_14NB= 0.6306 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 306000 TIME(PS) = 632.000 TEMP(K) = 294.73 PRESS = 0.0 - Etot = -15507.2096 EKtot = 3478.6726 EPtot = -18985.8822 - BOND = 31.1919 ANGLE = 26.3125 DIHED = 18.0890 - 1-4 NB = 16.0237 1-4 EEL = -643.8082 VDWAALS = 2823.9278 - EELEC = -21257.6190 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60650.4687 - Density = 0.9787 - DV/DL = -22.8153 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 306000 TIME(PS) = 632.000 TEMP(K) = 294.60 PRESS = 0.0 - Etot = -15502.5387 EKtot = 3483.3435 EPtot = -18985.8822 - BOND = 31.1919 ANGLE = 26.3125 DIHED = 18.0890 - 1-4 NB = 16.0237 1-4 EEL = -643.8082 VDWAALS = 2823.9278 - EELEC = -21257.6190 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60650.4687 - Density = 0.9799 - DV/DL = -22.8153 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 293.67 - SC_Etot= 6.1276 SC_EKtot= 6.1276 SC_EPtot = 0.0000 - SC_BOND= 3.5122 SC_ANGLE= 2.7995 SC_DIHED = 4.2401 - SC_14NB= 0.3335 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 307000 TIME(PS) = 634.000 TEMP(K) = 301.40 PRESS = 0.0 - Etot = -15412.6791 EKtot = 3557.4592 EPtot = -18970.1383 - BOND = 30.0878 ANGLE = 17.6251 DIHED = 24.9159 - 1-4 NB = 15.1319 1-4 EEL = -638.4443 VDWAALS = 2855.5019 - EELEC = -21274.9565 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60934.6325 - Density = 0.9742 - DV/DL = -32.5436 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 307000 TIME(PS) = 634.000 TEMP(K) = 301.52 PRESS = 0.0 - Etot = -15405.0814 EKtot = 3565.0569 EPtot = -18970.1383 - BOND = 30.0878 ANGLE = 17.6251 DIHED = 24.9159 - 1-4 NB = 15.1319 1-4 EEL = -638.4443 VDWAALS = 2855.5019 - EELEC = -21274.9565 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60934.6325 - Density = 0.9754 - DV/DL = -32.5436 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 372.57 - SC_Etot= 7.7739 SC_EKtot= 7.7739 SC_EPtot = 0.0000 - SC_BOND= 3.8838 SC_ANGLE= 2.2521 SC_DIHED = 3.7363 - SC_14NB= 0.9694 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 308000 TIME(PS) = 636.000 TEMP(K) = 298.43 PRESS = 0.0 - Etot = -15603.6131 EKtot = 3522.4026 EPtot = -19126.0157 - BOND = 28.0040 ANGLE = 21.8040 DIHED = 18.7429 - 1-4 NB = 16.3616 1-4 EEL = -645.9929 VDWAALS = 2726.2722 - EELEC = -21291.2076 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59960.6923 - Density = 0.9900 - DV/DL = -21.5660 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 308000 TIME(PS) = 636.000 TEMP(K) = 298.21 PRESS = 0.0 - Etot = -15600.0082 EKtot = 3526.0076 EPtot = -19126.0157 - BOND = 28.0040 ANGLE = 21.8040 DIHED = 18.7429 - 1-4 NB = 16.3616 1-4 EEL = -645.9929 VDWAALS = 2726.2722 - EELEC = -21291.2076 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59960.6923 - Density = 0.9912 - DV/DL = -21.5660 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 173.18 - SC_Etot= 3.6135 SC_EKtot= 3.6135 SC_EPtot = 0.0000 - SC_BOND= 2.0100 SC_ANGLE= 3.9627 SC_DIHED = 5.4954 - SC_14NB= 0.3087 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 309000 TIME(PS) = 638.000 TEMP(K) = 298.94 PRESS = 0.0 - Etot = -15425.2270 EKtot = 3528.3525 EPtot = -18953.5796 - BOND = 24.0239 ANGLE = 16.7511 DIHED = 17.0304 - 1-4 NB = 18.2444 1-4 EEL = -646.9127 VDWAALS = 2779.0021 - EELEC = -21161.7189 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59989.1776 - Density = 0.9895 - DV/DL = -23.3119 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 309000 TIME(PS) = 638.000 TEMP(K) = 299.07 PRESS = 0.0 - Etot = -15417.3803 EKtot = 3536.1992 EPtot = -18953.5796 - BOND = 24.0239 ANGLE = 16.7511 DIHED = 17.0304 - 1-4 NB = 18.2444 1-4 EEL = -646.9127 VDWAALS = 2779.0021 - EELEC = -21161.7189 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59989.1776 - Density = 0.9907 - DV/DL = -23.3119 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 423.48 - SC_Etot= 8.8361 SC_EKtot= 8.8361 SC_EPtot = 0.0000 - SC_BOND= 3.0369 SC_ANGLE= 5.5223 SC_DIHED = 4.0235 - SC_14NB= 0.2957 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 310000 TIME(PS) = 640.000 TEMP(K) = 294.82 PRESS = 0.0 - Etot = -15524.9579 EKtot = 3479.7046 EPtot = -19004.6625 - BOND = 29.8529 ANGLE = 18.9129 DIHED = 15.9780 - 1-4 NB = 18.4800 1-4 EEL = -641.7178 VDWAALS = 2804.1010 - EELEC = -21250.2694 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59882.6280 - Density = 0.9913 - DV/DL = -33.9341 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 310000 TIME(PS) = 640.000 TEMP(K) = 294.83 PRESS = 0.0 - Etot = -15518.7040 EKtot = 3485.9585 EPtot = -19004.6625 - BOND = 29.8529 ANGLE = 18.9129 DIHED = 15.9780 - 1-4 NB = 18.4800 1-4 EEL = -641.7178 VDWAALS = 2804.1010 - EELEC = -21250.2694 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59882.6280 - Density = 0.9925 - DV/DL = -33.9341 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 359.75 - SC_Etot= 7.5065 SC_EKtot= 7.5065 SC_EPtot = 0.0000 - SC_BOND= 1.9158 SC_ANGLE= 1.7394 SC_DIHED = 3.8876 - SC_14NB= 0.5824 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 311000 TIME(PS) = 642.000 TEMP(K) = 290.29 PRESS = 0.0 - Etot = -15533.3079 EKtot = 3426.3054 EPtot = -18959.6133 - BOND = 24.5565 ANGLE = 20.7402 DIHED = 11.5043 - 1-4 NB = 15.6420 1-4 EEL = -636.6579 VDWAALS = 2840.7726 - EELEC = -21236.1710 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60718.4909 - Density = 0.9776 - DV/DL = -27.2535 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 311000 TIME(PS) = 642.000 TEMP(K) = 290.24 PRESS = 0.0 - Etot = -15527.8384 EKtot = 3431.7749 EPtot = -18959.6133 - BOND = 24.5565 ANGLE = 20.7402 DIHED = 11.5043 - 1-4 NB = 15.6420 1-4 EEL = -636.6579 VDWAALS = 2840.7726 - EELEC = -21236.1710 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60718.4909 - Density = 0.9788 - DV/DL = -27.2535 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 299.93 - SC_Etot= 6.2582 SC_EKtot= 6.2582 SC_EPtot = 0.0000 - SC_BOND= 2.0934 SC_ANGLE= 3.3899 SC_DIHED = 5.2744 - SC_14NB= 0.4707 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 312000 TIME(PS) = 644.000 TEMP(K) = 301.86 PRESS = 0.0 - Etot = -15466.7026 EKtot = 3562.7886 EPtot = -19029.4912 - BOND = 26.3535 ANGLE = 13.7233 DIHED = 12.3937 - 1-4 NB = 14.8987 1-4 EEL = -636.0862 VDWAALS = 2759.1669 - EELEC = -21219.9411 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59856.1788 - Density = 0.9917 - DV/DL = -20.7871 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 312000 TIME(PS) = 644.000 TEMP(K) = 301.77 PRESS = 0.0 - Etot = -15461.4521 EKtot = 3568.0391 EPtot = -19029.4912 - BOND = 26.3535 ANGLE = 13.7233 DIHED = 12.3937 - 1-4 NB = 14.8987 1-4 EEL = -636.0862 VDWAALS = 2759.1669 - EELEC = -21219.9411 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59856.1788 - Density = 0.9929 - DV/DL = -20.7871 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 266.52 - SC_Etot= 5.5611 SC_EKtot= 5.5611 SC_EPtot = 0.0000 - SC_BOND= 5.5325 SC_ANGLE= 6.7808 SC_DIHED = 3.7169 - SC_14NB= 0.3192 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 313000 TIME(PS) = 646.000 TEMP(K) = 304.37 PRESS = 0.0 - Etot = -15491.7202 EKtot = 3592.4011 EPtot = -19084.1213 - BOND = 30.0694 ANGLE = 29.7872 DIHED = 13.3587 - 1-4 NB = 10.4687 1-4 EEL = -630.5103 VDWAALS = 2829.5785 - EELEC = -21366.8736 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59742.4617 - Density = 0.9936 - DV/DL = -10.9774 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 313000 TIME(PS) = 646.000 TEMP(K) = 304.14 PRESS = 0.0 - Etot = -15487.9944 EKtot = 3596.1270 EPtot = -19084.1213 - BOND = 30.0694 ANGLE = 29.7872 DIHED = 13.3587 - 1-4 NB = 10.4687 1-4 EEL = -630.5103 VDWAALS = 2829.5785 - EELEC = -21366.8736 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59742.4617 - Density = 0.9948 - DV/DL = -10.9774 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 192.25 - SC_Etot= 4.0113 SC_EKtot= 4.0113 SC_EPtot = 0.0000 - SC_BOND= 1.2653 SC_ANGLE= 1.9547 SC_DIHED = 3.0700 - SC_14NB= 0.9616 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 314000 TIME(PS) = 648.000 TEMP(K) = 295.08 PRESS = 0.0 - Etot = -15515.0227 EKtot = 3482.8276 EPtot = -18997.8503 - BOND = 33.5636 ANGLE = 21.0621 DIHED = 13.9136 - 1-4 NB = 12.9798 1-4 EEL = -630.8122 VDWAALS = 2819.0782 - EELEC = -21267.6354 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60764.6657 - Density = 0.9769 - DV/DL = -17.8503 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 314000 TIME(PS) = 648.000 TEMP(K) = 295.19 PRESS = 0.0 - Etot = -15507.5720 EKtot = 3490.2783 EPtot = -18997.8503 - BOND = 33.5636 ANGLE = 21.0621 DIHED = 13.9136 - 1-4 NB = 12.9798 1-4 EEL = -630.8122 VDWAALS = 2819.0782 - EELEC = -21267.6354 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60764.6657 - Density = 0.9781 - DV/DL = -17.8503 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 360.12 - SC_Etot= 7.5141 SC_EKtot= 7.5141 SC_EPtot = 0.0000 - SC_BOND= 0.8653 SC_ANGLE= 1.7684 SC_DIHED = 3.9390 - SC_14NB= 0.9870 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 315000 TIME(PS) = 650.000 TEMP(K) = 301.15 PRESS = 0.0 - Etot = -15358.4388 EKtot = 3554.5049 EPtot = -18912.9437 - BOND = 30.7688 ANGLE = 21.3504 DIHED = 18.1291 - 1-4 NB = 16.5190 1-4 EEL = -645.9698 VDWAALS = 2593.7470 - EELEC = -20947.4883 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60330.3071 - Density = 0.9839 - DV/DL = -5.0368 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 315000 TIME(PS) = 650.000 TEMP(K) = 301.24 PRESS = 0.0 - Etot = -15351.1937 EKtot = 3561.7500 EPtot = -18912.9437 - BOND = 30.7688 ANGLE = 21.3504 DIHED = 18.1291 - 1-4 NB = 16.5190 1-4 EEL = -645.9698 VDWAALS = 2593.7470 - EELEC = -20947.4883 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60330.3071 - Density = 0.9851 - DV/DL = -5.0368 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 375.96 - SC_Etot= 7.8447 SC_EKtot= 7.8447 SC_EPtot = 0.0000 - SC_BOND= 1.7914 SC_ANGLE= 2.6210 SC_DIHED = 3.2422 - SC_14NB= 0.5320 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 316000 TIME(PS) = 652.000 TEMP(K) = 300.97 PRESS = 0.0 - Etot = -15529.3110 EKtot = 3552.2910 EPtot = -19081.6021 - BOND = 22.2190 ANGLE = 17.8363 DIHED = 14.3530 - 1-4 NB = 17.2190 1-4 EEL = -641.7180 VDWAALS = 2751.7475 - EELEC = -21263.2589 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60109.3219 - Density = 0.9875 - DV/DL = -19.5834 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 316000 TIME(PS) = 652.000 TEMP(K) = 301.09 PRESS = 0.0 - Etot = -15521.5689 EKtot = 3560.0332 EPtot = -19081.6021 - BOND = 22.2190 ANGLE = 17.8363 DIHED = 14.3530 - 1-4 NB = 17.2190 1-4 EEL = -641.7180 VDWAALS = 2751.7475 - EELEC = -21263.2589 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60109.3219 - Density = 0.9887 - DV/DL = -19.5834 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 413.29 - SC_Etot= 8.6236 SC_EKtot= 8.6236 SC_EPtot = 0.0000 - SC_BOND= 1.9960 SC_ANGLE= 3.0312 SC_DIHED = 3.7977 - SC_14NB= 1.2249 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 317000 TIME(PS) = 654.000 TEMP(K) = 296.08 PRESS = 0.0 - Etot = -15557.3374 EKtot = 3494.6626 EPtot = -19052.0000 - BOND = 32.8965 ANGLE = 23.5847 DIHED = 13.1706 - 1-4 NB = 15.9590 1-4 EEL = -638.4542 VDWAALS = 2769.8617 - EELEC = -21269.0184 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60350.9800 - Density = 0.9836 - DV/DL = -11.8437 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 317000 TIME(PS) = 654.000 TEMP(K) = 295.67 PRESS = 0.0 - Etot = -15556.0220 EKtot = 3495.9780 EPtot = -19052.0000 - BOND = 32.8965 ANGLE = 23.5847 DIHED = 13.1706 - 1-4 NB = 15.9590 1-4 EEL = -638.4542 VDWAALS = 2769.8617 - EELEC = -21269.0184 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60350.9800 - Density = 0.9848 - DV/DL = -11.8437 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 95.54 - SC_Etot= 1.9936 SC_EKtot= 1.9936 SC_EPtot = 0.0000 - SC_BOND= 2.9438 SC_ANGLE= 2.1361 SC_DIHED = 4.1826 - SC_14NB= 0.3000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 318000 TIME(PS) = 656.000 TEMP(K) = 303.13 PRESS = 0.0 - Etot = -15387.0824 EKtot = 3577.8149 EPtot = -18964.8974 - BOND = 35.2302 ANGLE = 17.1342 DIHED = 18.2656 - 1-4 NB = 14.0560 1-4 EEL = -637.5145 VDWAALS = 2774.3098 - EELEC = -21186.3787 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60456.0918 - Density = 0.9819 - DV/DL = -16.8542 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 318000 TIME(PS) = 656.000 TEMP(K) = 303.19 PRESS = 0.0 - Etot = -15380.0566 EKtot = 3584.8408 EPtot = -18964.8974 - BOND = 35.2302 ANGLE = 17.1342 DIHED = 18.2656 - 1-4 NB = 14.0560 1-4 EEL = -637.5145 VDWAALS = 2774.3098 - EELEC = -21186.3787 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60456.0918 - Density = 0.9831 - DV/DL = -16.8542 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 374.47 - SC_Etot= 7.8134 SC_EKtot= 7.8134 SC_EPtot = 0.0000 - SC_BOND= 1.4242 SC_ANGLE= 3.2293 SC_DIHED = 5.0893 - SC_14NB= 1.1512 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 319000 TIME(PS) = 658.000 TEMP(K) = 295.86 PRESS = 0.0 - Etot = -15483.9470 EKtot = 3492.0078 EPtot = -18975.9549 - BOND = 22.6547 ANGLE = 15.3532 DIHED = 14.3646 - 1-4 NB = 14.7768 1-4 EEL = -638.5301 VDWAALS = 2808.7778 - EELEC = -21213.3518 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60217.3706 - Density = 0.9858 - DV/DL = -36.8785 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 319000 TIME(PS) = 658.000 TEMP(K) = 295.88 PRESS = 0.0 - Etot = -15477.5047 EKtot = 3498.4502 EPtot = -18975.9549 - BOND = 22.6547 ANGLE = 15.3532 DIHED = 14.3646 - 1-4 NB = 14.7768 1-4 EEL = -638.5301 VDWAALS = 2808.7778 - EELEC = -21213.3518 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60217.3706 - Density = 0.9870 - DV/DL = -36.8785 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 314.66 - SC_Etot= 6.5656 SC_EKtot= 6.5656 SC_EPtot = 0.0000 - SC_BOND= 1.1569 SC_ANGLE= 4.6788 SC_DIHED = 3.7778 - SC_14NB= 0.5396 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 320000 TIME(PS) = 660.000 TEMP(K) = 294.19 PRESS = 0.0 - Etot = -15520.5911 EKtot = 3472.2932 EPtot = -18992.8843 - BOND = 29.9521 ANGLE = 16.7063 DIHED = 23.9423 - 1-4 NB = 17.7044 1-4 EEL = -649.0505 VDWAALS = 2903.0042 - EELEC = -21335.1431 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60314.7324 - Density = 0.9842 - DV/DL = -17.6510 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 320000 TIME(PS) = 660.000 TEMP(K) = 294.21 PRESS = 0.0 - Etot = -15514.1705 EKtot = 3478.7139 EPtot = -18992.8843 - BOND = 29.9521 ANGLE = 16.7063 DIHED = 23.9423 - 1-4 NB = 17.7044 1-4 EEL = -649.0505 VDWAALS = 2903.0042 - EELEC = -21335.1431 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60314.7324 - Density = 0.9854 - DV/DL = -17.6510 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 346.14 - SC_Etot= 7.2224 SC_EKtot= 7.2224 SC_EPtot = 0.0000 - SC_BOND= 3.4073 SC_ANGLE= 2.8682 SC_DIHED = 4.7473 - SC_14NB= 0.6593 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 321000 TIME(PS) = 662.000 TEMP(K) = 297.38 PRESS = 0.0 - Etot = -15552.4635 EKtot = 3509.9897 EPtot = -19062.4532 - BOND = 22.1750 ANGLE = 18.7473 DIHED = 20.0064 - 1-4 NB = 15.6628 1-4 EEL = -643.9140 VDWAALS = 2782.3165 - EELEC = -21277.4473 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60195.6137 - Density = 0.9861 - DV/DL = -15.7440 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 321000 TIME(PS) = 662.000 TEMP(K) = 297.72 PRESS = 0.0 - Etot = -15542.2360 EKtot = 3520.2173 EPtot = -19062.4532 - BOND = 22.1750 ANGLE = 18.7473 DIHED = 20.0064 - 1-4 NB = 15.6628 1-4 EEL = -643.9140 VDWAALS = 2782.3165 - EELEC = -21277.4473 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60195.6137 - Density = 0.9873 - DV/DL = -15.7440 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 508.77 - SC_Etot= 10.6157 SC_EKtot= 10.6157 SC_EPtot = 0.0000 - SC_BOND= 2.8479 SC_ANGLE= 2.9802 SC_DIHED = 3.6505 - SC_14NB= 0.3942 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 322000 TIME(PS) = 664.000 TEMP(K) = 300.00 PRESS = 0.0 - Etot = -15488.2854 EKtot = 3540.9124 EPtot = -19029.1978 - BOND = 25.5163 ANGLE = 21.0397 DIHED = 17.0251 - 1-4 NB = 14.1827 1-4 EEL = -643.1319 VDWAALS = 2826.4908 - EELEC = -21290.3204 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60542.6020 - Density = 0.9805 - DV/DL = -17.5458 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 322000 TIME(PS) = 664.000 TEMP(K) = 299.92 PRESS = 0.0 - Etot = -15482.9766 EKtot = 3546.2212 EPtot = -19029.1978 - BOND = 25.5163 ANGLE = 21.0397 DIHED = 17.0251 - 1-4 NB = 14.1827 1-4 EEL = -643.1319 VDWAALS = 2826.4908 - EELEC = -21290.3204 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60542.6020 - Density = 0.9817 - DV/DL = -17.5458 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 269.29 - SC_Etot= 5.6189 SC_EKtot= 5.6189 SC_EPtot = 0.0000 - SC_BOND= 1.8222 SC_ANGLE= 4.6306 SC_DIHED = 4.0680 - SC_14NB= 0.2501 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 323000 TIME(PS) = 666.000 TEMP(K) = 295.33 PRESS = 0.0 - Etot = -15628.3630 EKtot = 3485.7029 EPtot = -19114.0659 - BOND = 25.4823 ANGLE = 20.2462 DIHED = 19.7931 - 1-4 NB = 13.3964 1-4 EEL = -632.4284 VDWAALS = 2804.5826 - EELEC = -21365.1382 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59683.9198 - Density = 0.9946 - DV/DL = -30.6390 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 323000 TIME(PS) = 666.000 TEMP(K) = 295.09 PRESS = 0.0 - Etot = -15624.9624 EKtot = 3489.1035 EPtot = -19114.0659 - BOND = 25.4823 ANGLE = 20.2462 DIHED = 19.7931 - 1-4 NB = 13.3964 1-4 EEL = -632.4284 VDWAALS = 2804.5826 - EELEC = -21365.1382 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59683.9198 - Density = 0.9958 - DV/DL = -30.6390 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 238.55 - SC_Etot= 4.9774 SC_EKtot= 4.9774 SC_EPtot = 0.0000 - SC_BOND= 2.3397 SC_ANGLE= 3.9143 SC_DIHED = 5.0430 - SC_14NB= 0.4020 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 324000 TIME(PS) = 668.000 TEMP(K) = 291.54 PRESS = 0.0 - Etot = -15453.1821 EKtot = 3440.9753 EPtot = -18894.1574 - BOND = 29.5621 ANGLE = 18.6580 DIHED = 14.5606 - 1-4 NB = 15.3762 1-4 EEL = -641.6650 VDWAALS = 2811.4558 - EELEC = -21142.1052 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60082.1131 - Density = 0.9880 - DV/DL = -10.1795 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 324000 TIME(PS) = 668.000 TEMP(K) = 291.40 PRESS = 0.0 - Etot = -15448.6762 EKtot = 3445.4812 EPtot = -18894.1574 - BOND = 29.5621 ANGLE = 18.6580 DIHED = 14.5606 - 1-4 NB = 15.3762 1-4 EEL = -641.6650 VDWAALS = 2811.4558 - EELEC = -21142.1052 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60082.1131 - Density = 0.9892 - DV/DL = -10.1795 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 237.11 - SC_Etot= 4.9474 SC_EKtot= 4.9474 SC_EPtot = 0.0000 - SC_BOND= 2.5519 SC_ANGLE= 1.9747 SC_DIHED = 3.9114 - SC_14NB= 0.4414 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 325000 TIME(PS) = 670.000 TEMP(K) = 298.19 PRESS = 0.0 - Etot = -15516.9050 EKtot = 3519.4609 EPtot = -19036.3659 - BOND = 33.1443 ANGLE = 16.7214 DIHED = 19.2063 - 1-4 NB = 15.2803 1-4 EEL = -640.1170 VDWAALS = 2835.8550 - EELEC = -21316.4561 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.1706 - Density = 0.9862 - DV/DL = -12.0662 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 325000 TIME(PS) = 670.000 TEMP(K) = 297.98 PRESS = 0.0 - Etot = -15513.1708 EKtot = 3523.1951 EPtot = -19036.3659 - BOND = 33.1443 ANGLE = 16.7214 DIHED = 19.2063 - 1-4 NB = 15.2803 1-4 EEL = -640.1170 VDWAALS = 2835.8550 - EELEC = -21316.4561 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.1706 - Density = 0.9874 - DV/DL = -12.0662 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 201.57 - SC_Etot= 4.2059 SC_EKtot= 4.2059 SC_EPtot = 0.0000 - SC_BOND= 2.3736 SC_ANGLE= 3.0763 SC_DIHED = 6.8257 - SC_14NB= 0.8179 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 326000 TIME(PS) = 672.000 TEMP(K) = 297.61 PRESS = 0.0 - Etot = -15435.9642 EKtot = 3512.6147 EPtot = -18948.5790 - BOND = 28.9290 ANGLE = 28.2422 DIHED = 14.1309 - 1-4 NB = 15.5534 1-4 EEL = -640.1996 VDWAALS = 2816.9939 - EELEC = -21212.2288 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60297.5268 - Density = 0.9844 - DV/DL = -10.1910 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 326000 TIME(PS) = 672.000 TEMP(K) = 297.49 PRESS = 0.0 - Etot = -15431.1657 EKtot = 3517.4133 EPtot = -18948.5790 - BOND = 28.9290 ANGLE = 28.2422 DIHED = 14.1309 - 1-4 NB = 15.5534 1-4 EEL = -640.1996 VDWAALS = 2816.9939 - EELEC = -21212.2288 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60297.5268 - Density = 0.9857 - DV/DL = -10.1910 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 268.69 - SC_Etot= 5.6063 SC_EKtot= 5.6063 SC_EPtot = 0.0000 - SC_BOND= 1.8546 SC_ANGLE= 3.9790 SC_DIHED = 3.4211 - SC_14NB= 0.3018 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 327000 TIME(PS) = 674.000 TEMP(K) = 294.84 PRESS = 0.0 - Etot = -15515.2079 EKtot = 3479.9785 EPtot = -18995.1865 - BOND = 27.7844 ANGLE = 25.5974 DIHED = 12.8648 - 1-4 NB = 14.5916 1-4 EEL = -638.0068 VDWAALS = 2777.0305 - EELEC = -21215.0484 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60591.3274 - Density = 0.9797 - DV/DL = -30.6342 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 327000 TIME(PS) = 674.000 TEMP(K) = 294.89 PRESS = 0.0 - Etot = -15508.4736 EKtot = 3486.7129 EPtot = -18995.1865 - BOND = 27.7844 ANGLE = 25.5974 DIHED = 12.8648 - 1-4 NB = 14.5916 1-4 EEL = -638.0068 VDWAALS = 2777.0305 - EELEC = -21215.0484 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60591.3274 - Density = 0.9809 - DV/DL = -30.6342 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 327.88 - SC_Etot= 6.8414 SC_EKtot= 6.8414 SC_EPtot = 0.0000 - SC_BOND= 1.2674 SC_ANGLE= 2.5037 SC_DIHED = 3.7523 - SC_14NB= 0.3004 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 328000 TIME(PS) = 676.000 TEMP(K) = 302.67 PRESS = 0.0 - Etot = -15428.5895 EKtot = 3572.3948 EPtot = -19000.9843 - BOND = 29.5311 ANGLE = 18.9409 DIHED = 15.8673 - 1-4 NB = 14.5212 1-4 EEL = -641.7562 VDWAALS = 2813.1490 - EELEC = -21251.2377 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60392.3759 - Density = 0.9829 - DV/DL = -25.9338 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 328000 TIME(PS) = 676.000 TEMP(K) = 302.58 PRESS = 0.0 - Etot = -15423.3346 EKtot = 3577.6497 EPtot = -19000.9843 - BOND = 29.5311 ANGLE = 18.9409 DIHED = 15.8673 - 1-4 NB = 14.5212 1-4 EEL = -641.7562 VDWAALS = 2813.1490 - EELEC = -21251.2377 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60392.3759 - Density = 0.9841 - DV/DL = -25.9338 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 285.91 - SC_Etot= 5.9656 SC_EKtot= 5.9656 SC_EPtot = 0.0000 - SC_BOND= 2.2573 SC_ANGLE= 2.6126 SC_DIHED = 3.3615 - SC_14NB= 0.3590 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 329000 TIME(PS) = 678.000 TEMP(K) = 300.45 PRESS = 0.0 - Etot = -15435.1280 EKtot = 3546.2239 EPtot = -18981.3519 - BOND = 27.7436 ANGLE = 19.3166 DIHED = 19.4257 - 1-4 NB = 14.0262 1-4 EEL = -635.2481 VDWAALS = 2757.4622 - EELEC = -21184.0782 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60138.8278 - Density = 0.9870 - DV/DL = -18.7333 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 329000 TIME(PS) = 678.000 TEMP(K) = 300.20 PRESS = 0.0 - Etot = -15431.8612 EKtot = 3549.4907 EPtot = -18981.3519 - BOND = 27.7436 ANGLE = 19.3166 DIHED = 19.4257 - 1-4 NB = 14.0262 1-4 EEL = -635.2481 VDWAALS = 2757.4622 - EELEC = -21184.0782 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60138.8278 - Density = 0.9883 - DV/DL = -18.7333 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 217.50 - SC_Etot= 4.5383 SC_EKtot= 4.5383 SC_EPtot = 0.0000 - SC_BOND= 0.7407 SC_ANGLE= 3.1299 SC_DIHED = 3.2852 - SC_14NB= 0.4471 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 -34.07757 - -| TI region 1 - - - NSTEP = 330000 TIME(PS) = 680.000 TEMP(K) = 293.23 PRESS = 0.0 - Etot = -15486.8495 EKtot = 3460.9182 EPtot = -18947.7677 - BOND = 30.5275 ANGLE = 21.3533 DIHED = 14.8413 - 1-4 NB = 15.1208 1-4 EEL = -646.3976 VDWAALS = 2721.9705 - EELEC = -21105.1836 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59748.5486 - Density = 0.9935 - DV/DL = -11.1675 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 330000 TIME(PS) = 680.000 TEMP(K) = 293.01 PRESS = 0.0 - Etot = -15483.2755 EKtot = 3464.4922 EPtot = -18947.7677 - BOND = 30.5275 ANGLE = 21.3533 DIHED = 14.8413 - 1-4 NB = 15.1208 1-4 EEL = -646.3976 VDWAALS = 2721.9705 - EELEC = -21105.1836 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59748.5486 - Density = 0.9947 - DV/DL = -11.1675 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 220.82 - SC_Etot= 4.6075 SC_EKtot= 4.6075 SC_EPtot = 0.0000 - SC_BOND= 1.0486 SC_ANGLE= 2.2240 SC_DIHED = 6.0181 - SC_14NB= 0.5002 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 331000 TIME(PS) = 682.000 TEMP(K) = 293.42 PRESS = 0.0 - Etot = -15593.4819 EKtot = 3463.1804 EPtot = -19056.6623 - BOND = 29.7697 ANGLE = 19.2431 DIHED = 13.8646 - 1-4 NB = 12.8047 1-4 EEL = -631.7531 VDWAALS = 2841.7351 - EELEC = -21342.3263 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60284.7518 - Density = 0.9847 - DV/DL = -21.4041 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 331000 TIME(PS) = 682.000 TEMP(K) = 293.37 PRESS = 0.0 - Etot = -15587.9477 EKtot = 3468.7146 EPtot = -19056.6623 - BOND = 29.7697 ANGLE = 19.2431 DIHED = 13.8646 - 1-4 NB = 12.8047 1-4 EEL = -631.7531 VDWAALS = 2841.7351 - EELEC = -21342.3263 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60284.7518 - Density = 0.9859 - DV/DL = -21.4041 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 302.34 - SC_Etot= 6.3085 SC_EKtot= 6.3085 SC_EPtot = 0.0000 - SC_BOND= 1.9922 SC_ANGLE= 3.2682 SC_DIHED = 3.0120 - SC_14NB= 0.4560 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 332000 TIME(PS) = 684.000 TEMP(K) = 302.22 PRESS = 0.0 - Etot = -15534.7214 EKtot = 3567.1003 EPtot = -19101.8218 - BOND = 22.7888 ANGLE = 16.4939 DIHED = 11.5336 - 1-4 NB = 16.4155 1-4 EEL = -642.7688 VDWAALS = 2849.8087 - EELEC = -21376.0935 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59896.5219 - Density = 0.9910 - DV/DL = -27.5389 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 332000 TIME(PS) = 684.000 TEMP(K) = 302.27 PRESS = 0.0 - Etot = -15527.8525 EKtot = 3573.9692 EPtot = -19101.8218 - BOND = 22.7888 ANGLE = 16.4939 DIHED = 11.5336 - 1-4 NB = 16.4155 1-4 EEL = -642.7688 VDWAALS = 2849.8087 - EELEC = -21376.0935 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59896.5219 - Density = 0.9923 - DV/DL = -27.5389 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 348.85 - SC_Etot= 7.2789 SC_EKtot= 7.2789 SC_EPtot = 0.0000 - SC_BOND= 4.6776 SC_ANGLE= 2.7640 SC_DIHED = 3.8834 - SC_14NB= 0.8348 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 333000 TIME(PS) = 686.000 TEMP(K) = 286.15 PRESS = 0.0 - Etot = -15563.2872 EKtot = 3377.3721 EPtot = -18940.6593 - BOND = 26.3669 ANGLE = 19.2715 DIHED = 13.7168 - 1-4 NB = 16.2677 1-4 EEL = -636.4275 VDWAALS = 2760.0352 - EELEC = -21139.8898 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60427.0825 - Density = 0.9823 - DV/DL = -15.9177 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 333000 TIME(PS) = 686.000 TEMP(K) = 286.00 PRESS = 0.0 - Etot = -15559.0406 EKtot = 3381.6187 EPtot = -18940.6593 - BOND = 26.3669 ANGLE = 19.2715 DIHED = 13.7168 - 1-4 NB = 16.2677 1-4 EEL = -636.4275 VDWAALS = 2760.0352 - EELEC = -21139.8898 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60427.0825 - Density = 0.9835 - DV/DL = -15.9177 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 222.46 - SC_Etot= 4.6417 SC_EKtot= 4.6417 SC_EPtot = 0.0000 - SC_BOND= 2.0786 SC_ANGLE= 4.3537 SC_DIHED = 4.4649 - SC_14NB= 0.7350 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 334000 TIME(PS) = 688.000 TEMP(K) = 294.81 PRESS = 0.0 - Etot = -15641.1792 EKtot = 3479.6260 EPtot = -19120.8052 - BOND = 36.6842 ANGLE = 22.1064 DIHED = 23.6309 - 1-4 NB = 13.3162 1-4 EEL = -636.8105 VDWAALS = 2790.0413 - EELEC = -21369.7737 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60321.3446 - Density = 0.9841 - DV/DL = -10.5993 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 334000 TIME(PS) = 688.000 TEMP(K) = 294.86 PRESS = 0.0 - Etot = -15634.3867 EKtot = 3486.4185 EPtot = -19120.8052 - BOND = 36.6842 ANGLE = 22.1064 DIHED = 23.6309 - 1-4 NB = 13.3162 1-4 EEL = -636.8105 VDWAALS = 2790.0413 - EELEC = -21369.7737 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60321.3446 - Density = 0.9853 - DV/DL = -10.5993 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 343.48 - SC_Etot= 7.1669 SC_EKtot= 7.1669 SC_EPtot = 0.0000 - SC_BOND= 3.3443 SC_ANGLE= 5.4803 SC_DIHED = 3.3161 - SC_14NB= 0.9059 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 335000 TIME(PS) = 690.000 TEMP(K) = 297.56 PRESS = 0.0 - Etot = -15533.2104 EKtot = 3512.1069 EPtot = -19045.3173 - BOND = 25.9521 ANGLE = 28.0633 DIHED = 19.2809 - 1-4 NB = 14.4099 1-4 EEL = -637.5284 VDWAALS = 2677.7922 - EELEC = -21173.2873 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59879.7461 - Density = 0.9913 - DV/DL = -29.7152 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 335000 TIME(PS) = 690.000 TEMP(K) = 297.42 PRESS = 0.0 - Etot = -15528.6410 EKtot = 3516.6763 EPtot = -19045.3173 - BOND = 25.9521 ANGLE = 28.0633 DIHED = 19.2809 - 1-4 NB = 14.4099 1-4 EEL = -637.5284 VDWAALS = 2677.7922 - EELEC = -21173.2873 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59879.7461 - Density = 0.9925 - DV/DL = -29.7152 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 233.32 - SC_Etot= 4.8684 SC_EKtot= 4.8684 SC_EPtot = 0.0000 - SC_BOND= 3.9774 SC_ANGLE= 4.6557 SC_DIHED = 4.3273 - SC_14NB= 0.2824 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 336000 TIME(PS) = 692.000 TEMP(K) = 302.24 PRESS = 0.0 - Etot = -15459.6924 EKtot = 3567.2837 EPtot = -19026.9761 - BOND = 29.1641 ANGLE = 19.0764 DIHED = 9.4883 - 1-4 NB = 17.7172 1-4 EEL = -640.8929 VDWAALS = 2766.9484 - EELEC = -21228.4776 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60174.4580 - Density = 0.9865 - DV/DL = -23.2550 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 336000 TIME(PS) = 692.000 TEMP(K) = 302.46 PRESS = 0.0 - Etot = -15450.7998 EKtot = 3576.1763 EPtot = -19026.9761 - BOND = 29.1641 ANGLE = 19.0764 DIHED = 9.4883 - 1-4 NB = 17.7172 1-4 EEL = -640.8929 VDWAALS = 2766.9484 - EELEC = -21228.4776 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60174.4580 - Density = 0.9877 - DV/DL = -23.2550 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 470.57 - SC_Etot= 9.8187 SC_EKtot= 9.8187 SC_EPtot = 0.0000 - SC_BOND= 2.2364 SC_ANGLE= 8.1359 SC_DIHED = 3.7232 - SC_14NB= 0.1781 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 337000 TIME(PS) = 694.000 TEMP(K) = 296.19 PRESS = 0.0 - Etot = -15444.2786 EKtot = 3495.9033 EPtot = -18940.1819 - BOND = 26.1266 ANGLE = 15.2458 DIHED = 15.8292 - 1-4 NB = 18.2175 1-4 EEL = -640.8421 VDWAALS = 2612.2184 - EELEC = -20986.9772 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60568.9474 - Density = 0.9800 - DV/DL = -20.5657 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 337000 TIME(PS) = 694.000 TEMP(K) = 296.02 PRESS = 0.0 - Etot = -15440.0735 EKtot = 3500.1084 EPtot = -18940.1819 - BOND = 26.1266 ANGLE = 15.2458 DIHED = 15.8292 - 1-4 NB = 18.2175 1-4 EEL = -640.8421 VDWAALS = 2612.2184 - EELEC = -20986.9772 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60568.9474 - Density = 0.9812 - DV/DL = -20.5657 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 257.71 - SC_Etot= 5.3772 SC_EKtot= 5.3772 SC_EPtot = 0.0000 - SC_BOND= 3.4253 SC_ANGLE= 1.5084 SC_DIHED = 3.2232 - SC_14NB= 1.1947 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 338000 TIME(PS) = 696.000 TEMP(K) = 309.56 PRESS = 0.0 - Etot = -15443.4800 EKtot = 3653.7163 EPtot = -19097.1963 - BOND = 28.1863 ANGLE = 18.9066 DIHED = 14.3810 - 1-4 NB = 16.1403 1-4 EEL = -634.7855 VDWAALS = 3023.6707 - EELEC = -21563.6958 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59723.4504 - Density = 0.9939 - DV/DL = -7.5927 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 338000 TIME(PS) = 696.000 TEMP(K) = 309.65 PRESS = 0.0 - Etot = -15435.9961 EKtot = 3661.2002 EPtot = -19097.1963 - BOND = 28.1863 ANGLE = 18.9066 DIHED = 14.3810 - 1-4 NB = 16.1403 1-4 EEL = -634.7855 VDWAALS = 3023.6707 - EELEC = -21563.6958 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59723.4504 - Density = 0.9951 - DV/DL = -7.5927 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 378.19 - SC_Etot= 7.8911 SC_EKtot= 7.8911 SC_EPtot = 0.0000 - SC_BOND= 2.3390 SC_ANGLE= 1.9404 SC_DIHED = 6.4223 - SC_14NB= 0.6133 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 339000 TIME(PS) = 698.000 TEMP(K) = 297.48 PRESS = 0.0 - Etot = -15505.7115 EKtot = 3511.1602 EPtot = -19016.8717 - BOND = 27.4443 ANGLE = 24.0291 DIHED = 15.2402 - 1-4 NB = 16.0003 1-4 EEL = -641.7288 VDWAALS = 2839.1373 - EELEC = -21296.9940 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60086.4016 - Density = 0.9879 - DV/DL = -27.4305 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 339000 TIME(PS) = 698.000 TEMP(K) = 297.51 PRESS = 0.0 - Etot = -15499.1842 EKtot = 3517.6875 EPtot = -19016.8717 - BOND = 27.4443 ANGLE = 24.0291 DIHED = 15.2402 - 1-4 NB = 16.0003 1-4 EEL = -641.7288 VDWAALS = 2839.1373 - EELEC = -21296.9940 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60086.4016 - Density = 0.9891 - DV/DL = -27.4305 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 318.49 - SC_Etot= 6.6455 SC_EKtot= 6.6455 SC_EPtot = 0.0000 - SC_BOND= 2.2041 SC_ANGLE= 2.3514 SC_DIHED = 3.1310 - SC_14NB= 0.3349 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 -34.21366 - -| TI region 1 - - - NSTEP = 340000 TIME(PS) = 700.000 TEMP(K) = 291.67 PRESS = 0.0 - Etot = -15564.5205 EKtot = 3442.5093 EPtot = -19007.0298 - BOND = 34.3353 ANGLE = 15.8372 DIHED = 16.8339 - 1-4 NB = 16.0800 1-4 EEL = -641.5850 VDWAALS = 2842.3794 - EELEC = -21290.9107 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60467.2322 - Density = 0.9817 - DV/DL = -12.5703 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 340000 TIME(PS) = 700.000 TEMP(K) = 291.68 PRESS = 0.0 - Etot = -15558.2820 EKtot = 3448.7478 EPtot = -19007.0298 - BOND = 34.3353 ANGLE = 15.8372 DIHED = 16.8339 - 1-4 NB = 16.0800 1-4 EEL = -641.5850 VDWAALS = 2842.3794 - EELEC = -21290.9107 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60467.2322 - Density = 0.9829 - DV/DL = -12.5703 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 386.72 - SC_Etot= 8.0690 SC_EKtot= 8.0690 SC_EPtot = 0.0000 - SC_BOND= 1.1338 SC_ANGLE= 2.3495 SC_DIHED = 3.9383 - SC_14NB= 0.6267 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 341000 TIME(PS) = 702.000 TEMP(K) = 296.81 PRESS = 0.0 - Etot = -15475.4084 EKtot = 3503.2239 EPtot = -18978.6323 - BOND = 27.7357 ANGLE = 24.6406 DIHED = 11.1333 - 1-4 NB = 14.8328 1-4 EEL = -634.7611 VDWAALS = 2763.1685 - EELEC = -21185.3821 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60954.5592 - Density = 0.9738 - DV/DL = -21.0916 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 341000 TIME(PS) = 702.000 TEMP(K) = 296.85 PRESS = 0.0 - Etot = -15468.7060 EKtot = 3509.9263 EPtot = -18978.6323 - BOND = 27.7357 ANGLE = 24.6406 DIHED = 11.1333 - 1-4 NB = 14.8328 1-4 EEL = -634.7611 VDWAALS = 2763.1685 - EELEC = -21185.3821 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60954.5592 - Density = 0.9750 - DV/DL = -21.0916 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 336.04 - SC_Etot= 7.0117 SC_EKtot= 7.0117 SC_EPtot = 0.0000 - SC_BOND= 4.7013 SC_ANGLE= 4.0027 SC_DIHED = 3.1063 - SC_14NB= 0.9104 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 342000 TIME(PS) = 704.000 TEMP(K) = 299.02 PRESS = 0.0 - Etot = -15540.0876 EKtot = 3529.2646 EPtot = -19069.3523 - BOND = 32.3892 ANGLE = 21.9173 DIHED = 14.5892 - 1-4 NB = 15.5747 1-4 EEL = -639.8641 VDWAALS = 2664.7900 - EELEC = -21178.7486 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60140.3896 - Density = 0.9870 - DV/DL = -21.0445 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 342000 TIME(PS) = 704.000 TEMP(K) = 298.71 PRESS = 0.0 - Etot = -15537.4182 EKtot = 3531.9341 EPtot = -19069.3523 - BOND = 32.3892 ANGLE = 21.9173 DIHED = 14.5892 - 1-4 NB = 15.5747 1-4 EEL = -639.8641 VDWAALS = 2664.7900 - EELEC = -21178.7486 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60140.3896 - Density = 0.9882 - DV/DL = -21.0445 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 209.58 - SC_Etot= 4.3730 SC_EKtot= 4.3730 SC_EPtot = 0.0000 - SC_BOND= 2.7470 SC_ANGLE= 4.7347 SC_DIHED = 4.4229 - SC_14NB= 0.6556 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 343000 TIME(PS) = 706.000 TEMP(K) = 293.33 PRESS = 0.0 - Etot = -15517.7273 EKtot = 3462.1257 EPtot = -18979.8531 - BOND = 25.9732 ANGLE = 25.9592 DIHED = 18.3092 - 1-4 NB = 15.0062 1-4 EEL = -635.2391 VDWAALS = 2834.3722 - EELEC = -21264.2340 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60184.2318 - Density = 0.9863 - DV/DL = -27.4997 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 343000 TIME(PS) = 706.000 TEMP(K) = 293.01 PRESS = 0.0 - Etot = -15515.4012 EKtot = 3464.4519 EPtot = -18979.8531 - BOND = 25.9732 ANGLE = 25.9592 DIHED = 18.3092 - 1-4 NB = 15.0062 1-4 EEL = -635.2391 VDWAALS = 2834.3722 - EELEC = -21264.2340 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60184.2318 - Density = 0.9875 - DV/DL = -27.4997 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 144.52 - SC_Etot= 3.0155 SC_EKtot= 3.0155 SC_EPtot = 0.0000 - SC_BOND= 1.4745 SC_ANGLE= 3.0419 SC_DIHED = 3.9214 - SC_14NB= 0.9009 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 344000 TIME(PS) = 708.000 TEMP(K) = 305.67 PRESS = 0.0 - Etot = -15484.6145 EKtot = 3607.7896 EPtot = -19092.4041 - BOND = 32.2593 ANGLE = 16.5070 DIHED = 19.2397 - 1-4 NB = 15.4966 1-4 EEL = -638.8208 VDWAALS = 2853.9131 - EELEC = -21390.9991 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59817.2610 - Density = 0.9924 - DV/DL = -13.0534 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 344000 TIME(PS) = 708.000 TEMP(K) = 305.63 PRESS = 0.0 - Etot = -15478.6526 EKtot = 3613.7515 EPtot = -19092.4041 - BOND = 32.2593 ANGLE = 16.5070 DIHED = 19.2397 - 1-4 NB = 15.4966 1-4 EEL = -638.8208 VDWAALS = 2853.9131 - EELEC = -21390.9991 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59817.2610 - Density = 0.9936 - DV/DL = -13.0534 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 367.83 - SC_Etot= 7.6750 SC_EKtot= 7.6750 SC_EPtot = 0.0000 - SC_BOND= 0.5756 SC_ANGLE= 2.8973 SC_DIHED = 3.3508 - SC_14NB= 0.6634 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 345000 TIME(PS) = 710.000 TEMP(K) = 303.22 PRESS = 0.0 - Etot = -15534.5108 EKtot = 3578.8647 EPtot = -19113.3755 - BOND = 29.0418 ANGLE = 16.4958 DIHED = 18.9241 - 1-4 NB = 13.9046 1-4 EEL = -640.0186 VDWAALS = 2721.2484 - EELEC = -21272.9716 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60050.2117 - Density = 0.9885 - DV/DL = -15.0986 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 345000 TIME(PS) = 710.000 TEMP(K) = 303.15 PRESS = 0.0 - Etot = -15529.0191 EKtot = 3584.3564 EPtot = -19113.3755 - BOND = 29.0418 ANGLE = 16.4958 DIHED = 18.9241 - 1-4 NB = 13.9046 1-4 EEL = -640.0186 VDWAALS = 2721.2484 - EELEC = -21272.9716 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60050.2117 - Density = 0.9897 - DV/DL = -15.0986 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 281.20 - SC_Etot= 5.8675 SC_EKtot= 5.8675 SC_EPtot = 0.0000 - SC_BOND= 5.0772 SC_ANGLE= 5.1761 SC_DIHED = 3.1126 - SC_14NB= 0.6702 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 346000 TIME(PS) = 712.000 TEMP(K) = 302.86 PRESS = 0.0 - Etot = -15425.9163 EKtot = 3574.6367 EPtot = -19000.5531 - BOND = 24.3890 ANGLE = 21.2721 DIHED = 18.0685 - 1-4 NB = 15.6911 1-4 EEL = -641.5294 VDWAALS = 2840.3525 - EELEC = -21278.7969 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60038.0865 - Density = 0.9887 - DV/DL = -27.0353 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 346000 TIME(PS) = 712.000 TEMP(K) = 302.70 PRESS = 0.0 - Etot = -15421.5286 EKtot = 3579.0244 EPtot = -19000.5531 - BOND = 24.3890 ANGLE = 21.2721 DIHED = 18.0685 - 1-4 NB = 15.6911 1-4 EEL = -641.5294 VDWAALS = 2840.3525 - EELEC = -21278.7969 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60038.0865 - Density = 0.9899 - DV/DL = -27.0353 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 234.39 - SC_Etot= 4.8907 SC_EKtot= 4.8907 SC_EPtot = 0.0000 - SC_BOND= 1.3819 SC_ANGLE= 1.8460 SC_DIHED = 2.6077 - SC_14NB= 0.4760 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 347000 TIME(PS) = 714.000 TEMP(K) = 292.55 PRESS = 0.0 - Etot = -15381.4985 EKtot = 3452.9609 EPtot = -18834.4594 - BOND = 34.9020 ANGLE = 24.9041 DIHED = 15.4461 - 1-4 NB = 15.9653 1-4 EEL = -633.2559 VDWAALS = 2780.2299 - EELEC = -21072.6508 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59773.7479 - Density = 0.9931 - DV/DL = -24.0182 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 347000 TIME(PS) = 714.000 TEMP(K) = 292.65 PRESS = 0.0 - Etot = -15374.1869 EKtot = 3460.2725 EPtot = -18834.4594 - BOND = 34.9020 ANGLE = 24.9041 DIHED = 15.4461 - 1-4 NB = 15.9653 1-4 EEL = -633.2559 VDWAALS = 2780.2299 - EELEC = -21072.6508 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59773.7479 - Density = 0.9943 - DV/DL = -24.0182 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 370.66 - SC_Etot= 7.7341 SC_EKtot= 7.7341 SC_EPtot = 0.0000 - SC_BOND= 6.1259 SC_ANGLE= 3.5801 SC_DIHED = 2.9908 - SC_14NB= 0.4168 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 348000 TIME(PS) = 716.000 TEMP(K) = 302.69 PRESS = 0.0 - Etot = -15447.7014 EKtot = 3572.6345 EPtot = -19020.3359 - BOND = 32.4365 ANGLE = 16.1571 DIHED = 14.6977 - 1-4 NB = 16.4619 1-4 EEL = -639.8079 VDWAALS = 2736.9457 - EELEC = -21197.2269 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60085.9487 - Density = 0.9879 - DV/DL = -12.1451 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 348000 TIME(PS) = 716.000 TEMP(K) = 302.58 PRESS = 0.0 - Etot = -15442.6638 EKtot = 3577.6721 EPtot = -19020.3359 - BOND = 32.4365 ANGLE = 16.1571 DIHED = 14.6977 - 1-4 NB = 16.4619 1-4 EEL = -639.8079 VDWAALS = 2736.9457 - EELEC = -21197.2269 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60085.9487 - Density = 0.9891 - DV/DL = -12.1451 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 257.37 - SC_Etot= 5.3702 SC_EKtot= 5.3702 SC_EPtot = 0.0000 - SC_BOND= 1.1163 SC_ANGLE= 3.9019 SC_DIHED = 3.1254 - SC_14NB= 0.2134 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 349000 TIME(PS) = 718.000 TEMP(K) = 294.05 PRESS = 0.0 - Etot = -15572.2507 EKtot = 3470.6282 EPtot = -19042.8789 - BOND = 27.4044 ANGLE = 20.5079 DIHED = 12.1088 - 1-4 NB = 15.2724 1-4 EEL = -639.9746 VDWAALS = 2842.8503 - EELEC = -21321.0480 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59882.7251 - Density = 0.9913 - DV/DL = -17.3623 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 349000 TIME(PS) = 718.000 TEMP(K) = 293.97 PRESS = 0.0 - Etot = -15566.9924 EKtot = 3475.8865 EPtot = -19042.8789 - BOND = 27.4044 ANGLE = 20.5079 DIHED = 12.1088 - 1-4 NB = 15.2724 1-4 EEL = -639.9746 VDWAALS = 2842.8503 - EELEC = -21321.0480 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59882.7251 - Density = 0.9925 - DV/DL = -17.3623 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 265.52 - SC_Etot= 5.5401 SC_EKtot= 5.5401 SC_EPtot = 0.0000 - SC_BOND= 2.3552 SC_ANGLE= 5.7315 SC_DIHED = 5.3075 - SC_14NB= 0.3396 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 -34.02029 -wrapping first mol.: 0.00000 0.00000 -34.02029 - -| TI region 1 - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 299.39 PRESS = 0.0 - Etot = -15433.2209 EKtot = 3533.6443 EPtot = -18966.8652 - BOND = 28.1146 ANGLE = 14.9983 DIHED = 20.2466 - 1-4 NB = 15.4554 1-4 EEL = -645.1085 VDWAALS = 2847.7572 - EELEC = -21248.3288 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59447.7426 - Density = 0.9985 - DV/DL = -24.6399 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 299.22 PRESS = 0.0 - Etot = -15428.9902 EKtot = 3537.8750 EPtot = -18966.8652 - BOND = 28.1146 ANGLE = 14.9983 DIHED = 20.2466 - 1-4 NB = 15.4554 1-4 EEL = -645.1085 VDWAALS = 2847.7572 - EELEC = -21248.3288 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59447.7426 - Density = 0.9997 - DV/DL = -24.6399 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 222.35 - SC_Etot= 4.6395 SC_EKtot= 4.6395 SC_EPtot = 0.0000 - SC_BOND= 0.8446 SC_ANGLE= 1.9650 SC_DIHED = 3.4659 - SC_14NB= 0.8022 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 298.38 PRESS = 0.0 - Etot = -15481.9800 EKtot = 3521.7758 EPtot = -19003.7558 - BOND = 28.4659 ANGLE = 20.0444 DIHED = 17.0122 - 1-4 NB = 15.2804 1-4 EEL = -640.1989 VDWAALS = 2777.8201 - EELEC = -21222.1799 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60212.7760 - Density = 0.9859 - DV/DL = -19.1261 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.82 PRESS = 0.0 - Etot = 74.8146 EKtot = 45.1140 EPtot = 63.1859 - BOND = 3.8396 ANGLE = 3.5654 DIHED = 3.4623 - 1-4 NB = 1.4362 1-4 EEL = 4.2436 VDWAALS = 69.9969 - EELEC = 107.3383 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 315.8099 - Density = 0.0052 - DV/DL = 8.0022 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 298.32 PRESS = 0.0 - Etot = -15476.5301 EKtot = 3527.2257 EPtot = -19003.7558 - BOND = 28.4659 ANGLE = 20.0444 DIHED = 17.0122 - 1-4 NB = 15.2804 1-4 EEL = -640.1989 VDWAALS = 2777.8201 - EELEC = -21222.1799 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60212.7760 - Density = 0.9871 - DV/DL = -19.1261 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 296.54 - SC_Etot= 16.5872 SC_EKtot= 6.1876 SC_EPtot = 10.3997 - SC_BOND= 2.6785 SC_ANGLE= 3.1664 SC_DIHED = 4.0681 - SC_14NB= 0.5925 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.81 PRESS = 0.0 - Etot = 74.6678 EKtot = 45.0400 EPtot = 63.1859 - BOND = 3.8396 ANGLE = 3.5654 DIHED = 3.4623 - 1-4 NB = 1.4362 1-4 EEL = 4.2436 VDWAALS = 69.9969 - EELEC = 107.3383 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 315.8099 - Density = 0.0052 - DV/DL = 8.0022 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 95.45 - SC_Etot= 3.3455 SC_EKtot= 1.9917 SC_EPtot = 2.5415 - SC_BOND= 1.5152 SC_ANGLE= 1.3907 SC_DIHED = 1.0196 - SC_14NB= 0.2903 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.81 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -18.9381 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3350 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -18.9381 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 351000 TIME(PS) = 722.000 TEMP(K) = 306.02 PRESS = 0.0 - Etot = -15429.6686 EKtot = 3611.8933 EPtot = -19041.5619 - BOND = 29.8169 ANGLE = 21.5869 DIHED = 16.3979 - 1-4 NB = 14.5092 1-4 EEL = -644.7683 VDWAALS = 2770.2744 - EELEC = -21249.3790 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59424.7827 - Density = 0.9989 - DV/DL = -20.1497 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 351000 TIME(PS) = 722.000 TEMP(K) = 305.96 PRESS = 0.0 - Etot = -15423.9791 EKtot = 3617.5828 EPtot = -19041.5619 - BOND = 29.8169 ANGLE = 21.5869 DIHED = 16.3979 - 1-4 NB = 14.5092 1-4 EEL = -644.7683 VDWAALS = 2770.2744 - EELEC = -21249.3790 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59424.7827 - Density = 1.0001 - DV/DL = -20.1497 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 300.41 - SC_Etot= 6.2682 SC_EKtot= 6.2682 SC_EPtot = 0.0000 - SC_BOND= 0.9735 SC_ANGLE= 3.4272 SC_DIHED = 3.7153 - SC_14NB= 0.2698 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 352000 TIME(PS) = 724.000 TEMP(K) = 295.57 PRESS = 0.0 - Etot = -15532.1893 EKtot = 3488.6299 EPtot = -19020.8192 - BOND = 35.1809 ANGLE = 19.6165 DIHED = 26.9295 - 1-4 NB = 12.8884 1-4 EEL = -641.7842 VDWAALS = 2939.5198 - EELEC = -21413.1701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60194.9741 - Density = 0.9861 - DV/DL = -17.3855 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 352000 TIME(PS) = 724.000 TEMP(K) = 295.52 PRESS = 0.0 - Etot = -15526.6966 EKtot = 3494.1226 EPtot = -19020.8192 - BOND = 35.1809 ANGLE = 19.6165 DIHED = 26.9295 - 1-4 NB = 12.8884 1-4 EEL = -641.7842 VDWAALS = 2939.5198 - EELEC = -21413.1701 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60194.9741 - Density = 0.9873 - DV/DL = -17.3855 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 273.18 - SC_Etot= 5.7001 SC_EKtot= 5.7001 SC_EPtot = 0.0000 - SC_BOND= 2.9033 SC_ANGLE= 8.5667 SC_DIHED = 3.2319 - SC_14NB= 0.5534 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 353000 TIME(PS) = 726.000 TEMP(K) = 302.54 PRESS = 0.0 - Etot = -15383.4386 EKtot = 3570.8618 EPtot = -18954.3004 - BOND = 30.8725 ANGLE = 14.1553 DIHED = 19.3809 - 1-4 NB = 15.2943 1-4 EEL = -643.9558 VDWAALS = 2732.5265 - EELEC = -21122.5741 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60832.4450 - Density = 0.9758 - DV/DL = -29.4733 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 353000 TIME(PS) = 726.000 TEMP(K) = 302.59 PRESS = 0.0 - Etot = -15376.5626 EKtot = 3577.7378 EPtot = -18954.3004 - BOND = 30.8725 ANGLE = 14.1553 DIHED = 19.3809 - 1-4 NB = 15.2943 1-4 EEL = -643.9558 VDWAALS = 2732.5265 - EELEC = -21122.5741 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60832.4450 - Density = 0.9770 - DV/DL = -29.4733 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 371.93 - SC_Etot= 7.7605 SC_EKtot= 7.7605 SC_EPtot = 0.0000 - SC_BOND= 6.4680 SC_ANGLE= 4.1118 SC_DIHED = 3.8465 - SC_14NB= 0.4452 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 354000 TIME(PS) = 728.000 TEMP(K) = 304.33 PRESS = 0.0 - Etot = -15183.5058 EKtot = 3592.0342 EPtot = -18775.5400 - BOND = 29.3672 ANGLE = 22.0568 DIHED = 15.5298 - 1-4 NB = 15.7141 1-4 EEL = -643.6615 VDWAALS = 2627.4189 - EELEC = -20841.9653 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61134.8334 - Density = 0.9710 - DV/DL = -23.6113 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 354000 TIME(PS) = 728.000 TEMP(K) = 304.20 PRESS = 0.0 - Etot = -15178.7426 EKtot = 3596.7974 EPtot = -18775.5400 - BOND = 29.3672 ANGLE = 22.0568 DIHED = 15.5298 - 1-4 NB = 15.7141 1-4 EEL = -643.6615 VDWAALS = 2627.4189 - EELEC = -20841.9653 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61134.8334 - Density = 0.9722 - DV/DL = -23.6113 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 295.30 - SC_Etot= 6.1617 SC_EKtot= 6.1617 SC_EPtot = 0.0000 - SC_BOND= 2.0013 SC_ANGLE= 2.7429 SC_DIHED = 2.7708 - SC_14NB= 0.6010 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 355000 TIME(PS) = 730.000 TEMP(K) = 293.42 PRESS = 0.0 - Etot = -15495.0265 EKtot = 3463.2485 EPtot = -18958.2750 - BOND = 34.7110 ANGLE = 18.0497 DIHED = 16.9300 - 1-4 NB = 16.6893 1-4 EEL = -647.5728 VDWAALS = 2712.8376 - EELEC = -21109.9197 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60260.5501 - Density = 0.9851 - DV/DL = -7.4738 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 355000 TIME(PS) = 730.000 TEMP(K) = 293.39 PRESS = 0.0 - Etot = -15489.3436 EKtot = 3468.9314 EPtot = -18958.2750 - BOND = 34.7110 ANGLE = 18.0497 DIHED = 16.9300 - 1-4 NB = 16.6893 1-4 EEL = -647.5728 VDWAALS = 2712.8376 - EELEC = -21109.9197 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60260.5501 - Density = 0.9863 - DV/DL = -7.4738 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 337.51 - SC_Etot= 7.0423 SC_EKtot= 7.0423 SC_EPtot = 0.0000 - SC_BOND= 1.8621 SC_ANGLE= 2.3887 SC_DIHED = 3.6340 - SC_14NB= 0.4315 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 356000 TIME(PS) = 732.000 TEMP(K) = 294.14 PRESS = 0.0 - Etot = -15620.7981 EKtot = 3471.6550 EPtot = -19092.4531 - BOND = 26.6057 ANGLE = 18.4735 DIHED = 20.2394 - 1-4 NB = 14.6694 1-4 EEL = -638.3545 VDWAALS = 2739.8708 - EELEC = -21273.9575 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59286.8334 - Density = 1.0012 - DV/DL = -8.7628 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 356000 TIME(PS) = 732.000 TEMP(K) = 293.98 PRESS = 0.0 - Etot = -15616.5235 EKtot = 3475.9297 EPtot = -19092.4531 - BOND = 26.6057 ANGLE = 18.4735 DIHED = 20.2394 - 1-4 NB = 14.6694 1-4 EEL = -638.3545 VDWAALS = 2739.8708 - EELEC = -21273.9575 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59286.8334 - Density = 1.0025 - DV/DL = -8.7628 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 220.67 - SC_Etot= 4.6043 SC_EKtot= 4.6043 SC_EPtot = 0.0000 - SC_BOND= 2.2881 SC_ANGLE= 2.6720 SC_DIHED = 3.8166 - SC_14NB= 0.3655 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 357000 TIME(PS) = 734.000 TEMP(K) = 296.60 PRESS = 0.0 - Etot = -15469.7854 EKtot = 3500.7529 EPtot = -18970.5383 - BOND = 26.1224 ANGLE = 16.3302 DIHED = 14.0268 - 1-4 NB = 16.3790 1-4 EEL = -637.9054 VDWAALS = 2798.9190 - EELEC = -21204.4103 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59954.4008 - Density = 0.9901 - DV/DL = -28.3952 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 357000 TIME(PS) = 734.000 TEMP(K) = 296.55 PRESS = 0.0 - Etot = -15464.1521 EKtot = 3506.3862 EPtot = -18970.5383 - BOND = 26.1224 ANGLE = 16.3302 DIHED = 14.0268 - 1-4 NB = 16.3790 1-4 EEL = -637.9054 VDWAALS = 2798.9190 - EELEC = -21204.4103 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59954.4008 - Density = 0.9913 - DV/DL = -28.3952 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 308.13 - SC_Etot= 6.4292 SC_EKtot= 6.4292 SC_EPtot = 0.0000 - SC_BOND= 1.4631 SC_ANGLE= 3.1433 SC_DIHED = 4.5938 - SC_14NB= 0.8693 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 358000 TIME(PS) = 736.000 TEMP(K) = 297.62 PRESS = 0.0 - Etot = -15464.4826 EKtot = 3512.7861 EPtot = -18977.2688 - BOND = 32.8177 ANGLE = 15.3114 DIHED = 22.5287 - 1-4 NB = 14.9863 1-4 EEL = -640.3545 VDWAALS = 2715.4535 - EELEC = -21138.0119 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59942.5018 - Density = 0.9903 - DV/DL = -21.1649 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 358000 TIME(PS) = 736.000 TEMP(K) = 297.46 PRESS = 0.0 - Etot = -15460.2092 EKtot = 3517.0596 EPtot = -18977.2688 - BOND = 32.8177 ANGLE = 15.3114 DIHED = 22.5287 - 1-4 NB = 14.9863 1-4 EEL = -640.3545 VDWAALS = 2715.4535 - EELEC = -21138.0119 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59942.5018 - Density = 0.9915 - DV/DL = -21.1649 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 234.83 - SC_Etot= 4.8998 SC_EKtot= 4.8998 SC_EPtot = 0.0000 - SC_BOND= 2.2647 SC_ANGLE= 1.0140 SC_DIHED = 3.1038 - SC_14NB= 0.5751 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 359000 TIME(PS) = 738.000 TEMP(K) = 300.93 PRESS = 0.0 - Etot = -15471.6058 EKtot = 3551.8442 EPtot = -19023.4500 - BOND = 29.7968 ANGLE = 16.9232 DIHED = 13.7844 - 1-4 NB = 14.5860 1-4 EEL = -638.3743 VDWAALS = 2728.2357 - EELEC = -21188.4018 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59940.4844 - Density = 0.9903 - DV/DL = -31.3813 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 359000 TIME(PS) = 738.000 TEMP(K) = 300.77 PRESS = 0.0 - Etot = -15467.2105 EKtot = 3556.2395 EPtot = -19023.4500 - BOND = 29.7968 ANGLE = 16.9232 DIHED = 13.7844 - 1-4 NB = 14.5860 1-4 EEL = -638.3743 VDWAALS = 2728.2357 - EELEC = -21188.4018 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59940.4844 - Density = 0.9915 - DV/DL = -31.3813 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 239.19 - SC_Etot= 4.9908 SC_EKtot= 4.9908 SC_EPtot = 0.0000 - SC_BOND= 8.2810 SC_ANGLE= 2.0390 SC_DIHED = 2.8213 - SC_14NB= 0.5859 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 -34.08083 - -| TI region 1 - - - NSTEP = 360000 TIME(PS) = 740.000 TEMP(K) = 302.24 PRESS = 0.0 - Etot = -15498.1761 EKtot = 3567.3220 EPtot = -19065.4982 - BOND = 28.0693 ANGLE = 17.3410 DIHED = 16.6960 - 1-4 NB = 15.2370 1-4 EEL = -644.2584 VDWAALS = 2935.0387 - EELEC = -21433.6217 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59765.6859 - Density = 0.9932 - DV/DL = -25.6669 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 360000 TIME(PS) = 740.000 TEMP(K) = 302.14 PRESS = 0.0 - Etot = -15493.0055 EKtot = 3572.4927 EPtot = -19065.4982 - BOND = 28.0693 ANGLE = 17.3410 DIHED = 16.6960 - 1-4 NB = 15.2370 1-4 EEL = -644.2584 VDWAALS = 2935.0387 - EELEC = -21433.6217 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59765.6859 - Density = 0.9944 - DV/DL = -25.6669 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 336.44 - SC_Etot= 7.0199 SC_EKtot= 7.0199 SC_EPtot = 0.0000 - SC_BOND= 3.0128 SC_ANGLE= 2.0572 SC_DIHED = 6.3850 - SC_14NB= 0.5872 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 361000 TIME(PS) = 742.000 TEMP(K) = 302.42 PRESS = 0.0 - Etot = -15510.1099 EKtot = 3569.4604 EPtot = -19079.5703 - BOND = 27.2195 ANGLE = 18.1256 DIHED = 17.1343 - 1-4 NB = 15.6556 1-4 EEL = -637.3758 VDWAALS = 2772.4488 - EELEC = -21292.7784 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59765.7604 - Density = 0.9932 - DV/DL = -28.0808 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 361000 TIME(PS) = 742.000 TEMP(K) = 302.09 PRESS = 0.0 - Etot = -15507.6922 EKtot = 3571.8782 EPtot = -19079.5703 - BOND = 27.2195 ANGLE = 18.1256 DIHED = 17.1343 - 1-4 NB = 15.6556 1-4 EEL = -637.3758 VDWAALS = 2772.4488 - EELEC = -21292.7784 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59765.7604 - Density = 0.9944 - DV/DL = -28.0808 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 159.86 - SC_Etot= 3.3356 SC_EKtot= 3.3356 SC_EPtot = 0.0000 - SC_BOND= 2.4459 SC_ANGLE= 1.9530 SC_DIHED = 4.8470 - SC_14NB= 0.6266 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 362000 TIME(PS) = 744.000 TEMP(K) = 297.79 PRESS = 0.0 - Etot = -15540.0788 EKtot = 3514.7864 EPtot = -19054.8652 - BOND = 28.4046 ANGLE = 29.3747 DIHED = 20.5896 - 1-4 NB = 16.5266 1-4 EEL = -644.7858 VDWAALS = 2778.9307 - EELEC = -21283.9056 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60085.1105 - Density = 0.9879 - DV/DL = -16.0641 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 362000 TIME(PS) = 744.000 TEMP(K) = 297.36 PRESS = 0.0 - Etot = -15538.9140 EKtot = 3515.9512 EPtot = -19054.8652 - BOND = 28.4046 ANGLE = 29.3747 DIHED = 20.5896 - 1-4 NB = 16.5266 1-4 EEL = -644.7858 VDWAALS = 2778.9307 - EELEC = -21283.9056 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60085.1105 - Density = 0.9891 - DV/DL = -16.0641 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 142.58 - SC_Etot= 2.9750 SC_EKtot= 2.9750 SC_EPtot = 0.0000 - SC_BOND= 2.5132 SC_ANGLE= 2.3802 SC_DIHED = 7.2962 - SC_14NB= 0.5048 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 363000 TIME(PS) = 746.000 TEMP(K) = 300.70 PRESS = 0.0 - Etot = -15487.9603 EKtot = 3549.1040 EPtot = -19037.0643 - BOND = 29.6076 ANGLE = 20.3854 DIHED = 23.9406 - 1-4 NB = 13.4222 1-4 EEL = -641.4096 VDWAALS = 2742.7866 - EELEC = -21225.7970 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60037.0567 - Density = 0.9887 - DV/DL = -27.9277 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 363000 TIME(PS) = 746.000 TEMP(K) = 300.66 PRESS = 0.0 - Etot = -15482.1419 EKtot = 3554.9224 EPtot = -19037.0643 - BOND = 29.6076 ANGLE = 20.3854 DIHED = 23.9406 - 1-4 NB = 13.4222 1-4 EEL = -641.4096 VDWAALS = 2742.7866 - EELEC = -21225.7970 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60037.0567 - Density = 0.9899 - DV/DL = -27.9277 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 395.95 - SC_Etot= 8.2618 SC_EKtot= 8.2618 SC_EPtot = 0.0000 - SC_BOND= 2.1152 SC_ANGLE= 2.3681 SC_DIHED = 3.1434 - SC_14NB= 0.6044 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 364000 TIME(PS) = 748.000 TEMP(K) = 298.75 PRESS = 0.0 - Etot = -15472.0499 EKtot = 3526.1279 EPtot = -18998.1778 - BOND = 26.9614 ANGLE = 22.5027 DIHED = 14.0807 - 1-4 NB = 15.6672 1-4 EEL = -639.6787 VDWAALS = 2815.2176 - EELEC = -21252.9287 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60186.2805 - Density = 0.9863 - DV/DL = -24.5036 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 364000 TIME(PS) = 748.000 TEMP(K) = 298.59 PRESS = 0.0 - Etot = -15467.6622 EKtot = 3530.5156 EPtot = -18998.1778 - BOND = 26.9614 ANGLE = 22.5027 DIHED = 14.0807 - 1-4 NB = 15.6672 1-4 EEL = -639.6787 VDWAALS = 2815.2176 - EELEC = -21252.9287 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60186.2805 - Density = 0.9875 - DV/DL = -24.5036 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 219.23 - SC_Etot= 4.5743 SC_EKtot= 4.5743 SC_EPtot = 0.0000 - SC_BOND= 3.1382 SC_ANGLE= 6.4625 SC_DIHED = 4.8221 - SC_14NB= 0.5776 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 365000 TIME(PS) = 750.000 TEMP(K) = 303.00 PRESS = 0.0 - Etot = -15520.5279 EKtot = 3576.2439 EPtot = -19096.7718 - BOND = 23.7004 ANGLE = 17.6625 DIHED = 29.7922 - 1-4 NB = 14.9673 1-4 EEL = -642.6850 VDWAALS = 2904.5094 - EELEC = -21444.7188 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59773.8040 - Density = 0.9931 - DV/DL = -27.1427 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 365000 TIME(PS) = 750.000 TEMP(K) = 303.00 PRESS = 0.0 - Etot = -15514.1095 EKtot = 3582.6624 EPtot = -19096.7718 - BOND = 23.7004 ANGLE = 17.6625 DIHED = 29.7922 - 1-4 NB = 14.9673 1-4 EEL = -642.6850 VDWAALS = 2904.5094 - EELEC = -21444.7188 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59773.8040 - Density = 0.9943 - DV/DL = -27.1427 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 309.83 - SC_Etot= 6.4649 SC_EKtot= 6.4649 SC_EPtot = 0.0000 - SC_BOND= 0.9300 SC_ANGLE= 2.2195 SC_DIHED = 4.1809 - SC_14NB= 0.8465 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 366000 TIME(PS) = 752.000 TEMP(K) = 303.05 PRESS = 0.0 - Etot = -15382.9016 EKtot = 3576.8901 EPtot = -18959.7918 - BOND = 30.6074 ANGLE = 21.4666 DIHED = 15.3135 - 1-4 NB = 15.7094 1-4 EEL = -640.4421 VDWAALS = 2802.3884 - EELEC = -21204.8350 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60684.0834 - Density = 0.9782 - DV/DL = -19.1445 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 366000 TIME(PS) = 752.000 TEMP(K) = 302.81 PRESS = 0.0 - Etot = -15379.4109 EKtot = 3580.3809 EPtot = -18959.7918 - BOND = 30.6074 ANGLE = 21.4666 DIHED = 15.3135 - 1-4 NB = 15.7094 1-4 EEL = -640.4421 VDWAALS = 2802.3884 - EELEC = -21204.8350 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60684.0834 - Density = 0.9794 - DV/DL = -19.1445 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 185.68 - SC_Etot= 3.8742 SC_EKtot= 3.8742 SC_EPtot = 0.0000 - SC_BOND= 3.3594 SC_ANGLE= 2.6948 SC_DIHED = 3.2463 - SC_14NB= 1.0809 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 367000 TIME(PS) = 754.000 TEMP(K) = 300.71 PRESS = 0.0 - Etot = -15436.6371 EKtot = 3549.2356 EPtot = -18985.8727 - BOND = 31.1230 ANGLE = 18.0120 DIHED = 15.0076 - 1-4 NB = 14.2344 1-4 EEL = -637.9408 VDWAALS = 2778.9218 - EELEC = -21205.2307 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60593.2454 - Density = 0.9796 - DV/DL = -18.6769 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 367000 TIME(PS) = 754.000 TEMP(K) = 300.74 PRESS = 0.0 - Etot = -15429.9811 EKtot = 3555.8916 EPtot = -18985.8727 - BOND = 31.1230 ANGLE = 18.0120 DIHED = 15.0076 - 1-4 NB = 14.2344 1-4 EEL = -637.9408 VDWAALS = 2778.9218 - EELEC = -21205.2307 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60593.2454 - Density = 0.9808 - DV/DL = -18.6769 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 377.28 - SC_Etot= 7.8722 SC_EKtot= 7.8722 SC_EPtot = 0.0000 - SC_BOND= 2.7912 SC_ANGLE= 2.3822 SC_DIHED = 4.2741 - SC_14NB= 0.1651 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 368000 TIME(PS) = 756.000 TEMP(K) = 301.04 PRESS = 0.0 - Etot = -15324.3875 EKtot = 3553.1426 EPtot = -18877.5301 - BOND = 26.5039 ANGLE = 18.8034 DIHED = 12.3519 - 1-4 NB = 16.1178 1-4 EEL = -635.5195 VDWAALS = 2797.8209 - EELEC = -21113.6085 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.2204 - Density = 0.9862 - DV/DL = -21.3621 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 368000 TIME(PS) = 756.000 TEMP(K) = 300.93 PRESS = 0.0 - Etot = -15319.3499 EKtot = 3558.1802 EPtot = -18877.5301 - BOND = 26.5039 ANGLE = 18.8034 DIHED = 12.3519 - 1-4 NB = 16.1178 1-4 EEL = -635.5195 VDWAALS = 2797.8209 - EELEC = -21113.6085 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.2204 - Density = 0.9874 - DV/DL = -21.3621 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 251.40 - SC_Etot= 5.2456 SC_EKtot= 5.2456 SC_EPtot = 0.0000 - SC_BOND= 3.1130 SC_ANGLE= 2.8023 SC_DIHED = 3.9236 - SC_14NB= 0.6277 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 369000 TIME(PS) = 758.000 TEMP(K) = 298.19 PRESS = 0.0 - Etot = -15543.6383 EKtot = 3519.5261 EPtot = -19063.1645 - BOND = 33.5463 ANGLE = 19.8013 DIHED = 19.2373 - 1-4 NB = 14.9106 1-4 EEL = -643.6619 VDWAALS = 2677.9554 - EELEC = -21184.9534 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59858.8089 - Density = 0.9917 - DV/DL = -22.0422 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 369000 TIME(PS) = 758.000 TEMP(K) = 298.15 PRESS = 0.0 - Etot = -15537.9008 EKtot = 3525.2637 EPtot = -19063.1645 - BOND = 33.5463 ANGLE = 19.8013 DIHED = 19.2373 - 1-4 NB = 14.9106 1-4 EEL = -643.6619 VDWAALS = 2677.9554 - EELEC = -21184.9534 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59858.8089 - Density = 0.9929 - DV/DL = -22.0422 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 305.77 - SC_Etot= 6.3801 SC_EKtot= 6.3801 SC_EPtot = 0.0000 - SC_BOND= 2.3136 SC_ANGLE= 3.3081 SC_DIHED = 4.2018 - SC_14NB= 0.8807 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 -34.16509 - -| TI region 1 - - - NSTEP = 370000 TIME(PS) = 760.000 TEMP(K) = 300.14 PRESS = 0.0 - Etot = -15504.8763 EKtot = 3542.5156 EPtot = -19047.3919 - BOND = 30.9150 ANGLE = 17.6562 DIHED = 16.8977 - 1-4 NB = 14.3527 1-4 EEL = -634.3903 VDWAALS = 2895.0140 - EELEC = -21387.8371 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60210.0460 - Density = 0.9859 - DV/DL = -27.0998 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 370000 TIME(PS) = 760.000 TEMP(K) = 300.36 PRESS = 0.0 - Etot = -15496.0523 EKtot = 3551.3396 EPtot = -19047.3919 - BOND = 30.9150 ANGLE = 17.6562 DIHED = 16.8977 - 1-4 NB = 14.3527 1-4 EEL = -634.3903 VDWAALS = 2895.0140 - EELEC = -21387.8371 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60210.0460 - Density = 0.9871 - DV/DL = -27.0998 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 458.68 - SC_Etot= 9.5706 SC_EKtot= 9.5706 SC_EPtot = 0.0000 - SC_BOND= 1.1669 SC_ANGLE= 3.7962 SC_DIHED = 3.8534 - SC_14NB= 0.4624 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 371000 TIME(PS) = 762.000 TEMP(K) = 297.83 PRESS = 0.0 - Etot = -15611.7839 EKtot = 3515.2166 EPtot = -19127.0004 - BOND = 24.0879 ANGLE = 23.9195 DIHED = 20.7644 - 1-4 NB = 15.1840 1-4 EEL = -637.7439 VDWAALS = 2830.4030 - EELEC = -21403.6154 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60455.1330 - Density = 0.9819 - DV/DL = -18.4038 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 371000 TIME(PS) = 762.000 TEMP(K) = 297.72 PRESS = 0.0 - Etot = -15606.8132 EKtot = 3520.1873 EPtot = -19127.0004 - BOND = 24.0879 ANGLE = 23.9195 DIHED = 20.7644 - 1-4 NB = 15.1840 1-4 EEL = -637.7439 VDWAALS = 2830.4030 - EELEC = -21403.6154 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60455.1330 - Density = 0.9831 - DV/DL = -18.4038 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 297.64 - SC_Etot= 6.2105 SC_EKtot= 6.2105 SC_EPtot = 0.0000 - SC_BOND= 1.5390 SC_ANGLE= 2.1356 SC_DIHED = 3.1145 - SC_14NB= 0.4971 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 372000 TIME(PS) = 764.000 TEMP(K) = 295.52 PRESS = 0.0 - Etot = -15493.2076 EKtot = 3488.0125 EPtot = -18981.2200 - BOND = 27.0759 ANGLE = 21.7880 DIHED = 21.2505 - 1-4 NB = 12.9876 1-4 EEL = -640.7303 VDWAALS = 2681.3503 - EELEC = -21104.9420 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60374.0511 - Density = 0.9832 - DV/DL = -2.4680 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 372000 TIME(PS) = 764.000 TEMP(K) = 295.41 PRESS = 0.0 - Etot = -15488.3848 EKtot = 3492.8352 EPtot = -18981.2200 - BOND = 27.0759 ANGLE = 21.7880 DIHED = 21.2505 - 1-4 NB = 12.9876 1-4 EEL = -640.7303 VDWAALS = 2681.3503 - EELEC = -21104.9420 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60374.0511 - Density = 0.9844 - DV/DL = -2.4680 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 248.56 - SC_Etot= 5.1863 SC_EKtot= 5.1863 SC_EPtot = 0.0000 - SC_BOND= 4.0074 SC_ANGLE= 2.2478 SC_DIHED = 3.6238 - SC_14NB= 0.3670 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 373000 TIME(PS) = 766.000 TEMP(K) = 301.89 PRESS = 0.0 - Etot = -15523.8211 EKtot = 3563.2207 EPtot = -19087.0418 - BOND = 26.7799 ANGLE = 20.4233 DIHED = 17.9717 - 1-4 NB = 16.7326 1-4 EEL = -643.4632 VDWAALS = 2867.1339 - EELEC = -21392.6199 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59987.5170 - Density = 0.9895 - DV/DL = -32.8123 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 373000 TIME(PS) = 766.000 TEMP(K) = 301.74 PRESS = 0.0 - Etot = -15519.3209 EKtot = 3567.7209 EPtot = -19087.0418 - BOND = 26.7799 ANGLE = 20.4233 DIHED = 17.9717 - 1-4 NB = 16.7326 1-4 EEL = -643.4632 VDWAALS = 2867.1339 - EELEC = -21392.6199 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59987.5170 - Density = 0.9908 - DV/DL = -32.8123 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 227.20 - SC_Etot= 4.7406 SC_EKtot= 4.7406 SC_EPtot = 0.0000 - SC_BOND= 1.9443 SC_ANGLE= 3.6972 SC_DIHED = 5.5893 - SC_14NB= 0.6703 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 374000 TIME(PS) = 768.000 TEMP(K) = 297.56 PRESS = 0.0 - Etot = -15572.7155 EKtot = 3512.1077 EPtot = -19084.8231 - BOND = 23.9040 ANGLE = 19.1959 DIHED = 22.8895 - 1-4 NB = 17.5825 1-4 EEL = -645.4200 VDWAALS = 2854.8860 - EELEC = -21377.8610 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60250.1104 - Density = 0.9852 - DV/DL = -24.4737 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 374000 TIME(PS) = 768.000 TEMP(K) = 297.32 PRESS = 0.0 - Etot = -15569.3791 EKtot = 3515.4441 EPtot = -19084.8231 - BOND = 23.9040 ANGLE = 19.1959 DIHED = 22.8895 - 1-4 NB = 17.5825 1-4 EEL = -645.4200 VDWAALS = 2854.8860 - EELEC = -21377.8610 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60250.1104 - Density = 0.9864 - DV/DL = -24.4737 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 176.17 - SC_Etot= 3.6759 SC_EKtot= 3.6759 SC_EPtot = 0.0000 - SC_BOND= 0.5119 SC_ANGLE= 2.5439 SC_DIHED = 4.0356 - SC_14NB= 0.4650 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 375000 TIME(PS) = 770.000 TEMP(K) = 299.77 PRESS = 0.0 - Etot = -15367.2060 EKtot = 3538.1826 EPtot = -18905.3886 - BOND = 33.5578 ANGLE = 20.2465 DIHED = 22.5684 - 1-4 NB = 18.1172 1-4 EEL = -647.2833 VDWAALS = 2821.1607 - EELEC = -21173.7560 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60776.9066 - Density = 0.9767 - DV/DL = -17.4175 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 375000 TIME(PS) = 770.000 TEMP(K) = 299.69 PRESS = 0.0 - Etot = -15361.8671 EKtot = 3543.5215 EPtot = -18905.3886 - BOND = 33.5578 ANGLE = 20.2465 DIHED = 22.5684 - 1-4 NB = 18.1172 1-4 EEL = -647.2833 VDWAALS = 2821.1607 - EELEC = -21173.7560 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60776.9066 - Density = 0.9779 - DV/DL = -17.4175 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 266.05 - SC_Etot= 5.5512 SC_EKtot= 5.5512 SC_EPtot = 0.0000 - SC_BOND= 2.8546 SC_ANGLE= 4.6474 SC_DIHED = 3.9988 - SC_14NB= 0.5844 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 376000 TIME(PS) = 772.000 TEMP(K) = 301.07 PRESS = 0.0 - Etot = -15547.7783 EKtot = 3553.5601 EPtot = -19101.3383 - BOND = 31.7318 ANGLE = 20.4048 DIHED = 16.7120 - 1-4 NB = 13.8010 1-4 EEL = -638.6749 VDWAALS = 2846.8909 - EELEC = -21392.2040 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60302.3276 - Density = 0.9844 - DV/DL = -14.6410 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 376000 TIME(PS) = 772.000 TEMP(K) = 301.05 PRESS = 0.0 - Etot = -15541.7771 EKtot = 3559.5613 EPtot = -19101.3383 - BOND = 31.7318 ANGLE = 20.4048 DIHED = 16.7120 - 1-4 NB = 13.8010 1-4 EEL = -638.6749 VDWAALS = 2846.8909 - EELEC = -21392.2040 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60302.3276 - Density = 0.9856 - DV/DL = -14.6410 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 355.70 - SC_Etot= 7.4218 SC_EKtot= 7.4218 SC_EPtot = 0.0000 - SC_BOND= 5.5397 SC_ANGLE= 5.5610 SC_DIHED = 3.3073 - SC_14NB= 0.9284 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 377000 TIME(PS) = 774.000 TEMP(K) = 288.60 PRESS = 0.0 - Etot = -15529.9375 EKtot = 3406.2737 EPtot = -18936.2112 - BOND = 28.1977 ANGLE = 20.9309 DIHED = 13.8256 - 1-4 NB = 15.9005 1-4 EEL = -643.4262 VDWAALS = 2705.6883 - EELEC = -21077.3280 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60971.8594 - Density = 0.9736 - DV/DL = -21.7289 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 377000 TIME(PS) = 774.000 TEMP(K) = 288.85 PRESS = 0.0 - Etot = -15520.9380 EKtot = 3415.2732 EPtot = -18936.2112 - BOND = 28.1977 ANGLE = 20.9309 DIHED = 13.8256 - 1-4 NB = 15.9005 1-4 EEL = -643.4262 VDWAALS = 2705.6883 - EELEC = -21077.3280 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60971.8594 - Density = 0.9748 - DV/DL = -21.7289 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 510.32 - SC_Etot= 10.6480 SC_EKtot= 10.6480 SC_EPtot = 0.0000 - SC_BOND= 2.1900 SC_ANGLE= 5.4652 SC_DIHED = 3.7041 - SC_14NB= 0.2864 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 378000 TIME(PS) = 776.000 TEMP(K) = 300.79 PRESS = 0.0 - Etot = -15321.6506 EKtot = 3550.2214 EPtot = -18871.8721 - BOND = 30.2113 ANGLE = 17.4402 DIHED = 15.6826 - 1-4 NB = 16.0215 1-4 EEL = -639.5213 VDWAALS = 2815.7286 - EELEC = -21127.4350 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60468.7536 - Density = 0.9817 - DV/DL = -23.0806 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 378000 TIME(PS) = 776.000 TEMP(K) = 300.70 PRESS = 0.0 - Etot = -15316.4023 EKtot = 3555.4697 EPtot = -18871.8721 - BOND = 30.2113 ANGLE = 17.4402 DIHED = 15.6826 - 1-4 NB = 16.0215 1-4 EEL = -639.5213 VDWAALS = 2815.7286 - EELEC = -21127.4350 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60468.7536 - Density = 0.9829 - DV/DL = -23.0806 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 301.97 - SC_Etot= 6.3008 SC_EKtot= 6.3008 SC_EPtot = 0.0000 - SC_BOND= 2.2919 SC_ANGLE= 4.7085 SC_DIHED = 4.1002 - SC_14NB= 0.6527 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 379000 TIME(PS) = 778.000 TEMP(K) = 297.44 PRESS = 0.0 - Etot = -15418.7553 EKtot = 3510.6113 EPtot = -18929.3667 - BOND = 33.7536 ANGLE = 17.4175 DIHED = 16.8985 - 1-4 NB = 15.8788 1-4 EEL = -648.9055 VDWAALS = 2756.9648 - EELEC = -21121.3743 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60369.5347 - Density = 0.9833 - DV/DL = -20.5602 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 379000 TIME(PS) = 778.000 TEMP(K) = 297.19 PRESS = 0.0 - Etot = -15415.4858 EKtot = 3513.8809 EPtot = -18929.3667 - BOND = 33.7536 ANGLE = 17.4175 DIHED = 16.8985 - 1-4 NB = 15.8788 1-4 EEL = -648.9055 VDWAALS = 2756.9648 - EELEC = -21121.3743 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60369.5347 - Density = 0.9845 - DV/DL = -20.5602 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 240.84 - SC_Etot= 5.0253 SC_EKtot= 5.0253 SC_EPtot = 0.0000 - SC_BOND= 4.1054 SC_ANGLE= 0.6526 SC_DIHED = 6.7917 - SC_14NB= 0.7566 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 -34.04689 - -| TI region 1 - - - NSTEP = 380000 TIME(PS) = 780.000 TEMP(K) = 298.68 PRESS = 0.0 - Etot = -15543.3673 EKtot = 3525.3005 EPtot = -19068.6678 - BOND = 32.0401 ANGLE = 24.2484 DIHED = 18.0496 - 1-4 NB = 15.5174 1-4 EEL = -638.5804 VDWAALS = 2880.3316 - EELEC = -21400.2745 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59587.3162 - Density = 0.9962 - DV/DL = -21.2116 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 380000 TIME(PS) = 780.000 TEMP(K) = 298.73 PRESS = 0.0 - Etot = -15536.5326 EKtot = 3532.1353 EPtot = -19068.6678 - BOND = 32.0401 ANGLE = 24.2484 DIHED = 18.0496 - 1-4 NB = 15.5174 1-4 EEL = -638.5804 VDWAALS = 2880.3316 - EELEC = -21400.2745 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59587.3162 - Density = 0.9974 - DV/DL = -21.2116 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 341.18 - SC_Etot= 7.1189 SC_EKtot= 7.1189 SC_EPtot = 0.0000 - SC_BOND= 2.3776 SC_ANGLE= 2.8414 SC_DIHED = 3.2352 - SC_14NB= 0.5440 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 381000 TIME(PS) = 782.000 TEMP(K) = 301.83 PRESS = 0.0 - Etot = -15424.6070 EKtot = 3562.4565 EPtot = -18987.0636 - BOND = 31.3784 ANGLE = 17.5638 DIHED = 14.0104 - 1-4 NB = 13.6960 1-4 EEL = -628.6491 VDWAALS = 2686.0379 - EELEC = -21121.1010 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59854.2836 - Density = 0.9917 - DV/DL = -12.0775 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 381000 TIME(PS) = 782.000 TEMP(K) = 301.81 PRESS = 0.0 - Etot = -15418.5043 EKtot = 3568.5593 EPtot = -18987.0636 - BOND = 31.3784 ANGLE = 17.5638 DIHED = 14.0104 - 1-4 NB = 13.6960 1-4 EEL = -628.6491 VDWAALS = 2686.0379 - EELEC = -21121.1010 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59854.2836 - Density = 0.9930 - DV/DL = -12.0775 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 298.58 - SC_Etot= 6.2301 SC_EKtot= 6.2301 SC_EPtot = 0.0000 - SC_BOND= 1.8670 SC_ANGLE= 3.0590 SC_DIHED = 4.6344 - SC_14NB= 0.4320 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 382000 TIME(PS) = 784.000 TEMP(K) = 301.75 PRESS = 0.0 - Etot = -15580.2634 EKtot = 3561.5493 EPtot = -19141.8127 - BOND = 31.8221 ANGLE = 25.5533 DIHED = 9.7516 - 1-4 NB = 15.9418 1-4 EEL = -640.3734 VDWAALS = 2716.2338 - EELEC = -21300.7419 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60240.8245 - Density = 0.9854 - DV/DL = -17.5453 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 382000 TIME(PS) = 784.000 TEMP(K) = 301.55 PRESS = 0.0 - Etot = -15576.3625 EKtot = 3565.4502 EPtot = -19141.8127 - BOND = 31.8221 ANGLE = 25.5533 DIHED = 9.7516 - 1-4 NB = 15.9418 1-4 EEL = -640.3734 VDWAALS = 2716.2338 - EELEC = -21300.7419 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60240.8245 - Density = 0.9866 - DV/DL = -17.5453 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 209.07 - SC_Etot= 4.3624 SC_EKtot= 4.3624 SC_EPtot = 0.0000 - SC_BOND= 3.0031 SC_ANGLE= 2.4920 SC_DIHED = 9.0772 - SC_14NB= 0.4605 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 383000 TIME(PS) = 786.000 TEMP(K) = 301.03 PRESS = 0.0 - Etot = -15415.6089 EKtot = 3552.9946 EPtot = -18968.6035 - BOND = 29.5637 ANGLE = 16.8728 DIHED = 23.1176 - 1-4 NB = 14.7135 1-4 EEL = -641.9113 VDWAALS = 2829.5408 - EELEC = -21240.5005 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60252.6085 - Density = 0.9852 - DV/DL = 10.0177 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 383000 TIME(PS) = 786.000 TEMP(K) = 300.86 PRESS = 0.0 - Etot = -15411.2578 EKtot = 3557.3457 EPtot = -18968.6035 - BOND = 29.5637 ANGLE = 16.8728 DIHED = 23.1176 - 1-4 NB = 14.7135 1-4 EEL = -641.9113 VDWAALS = 2829.5408 - EELEC = -21240.5005 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60252.6085 - Density = 0.9864 - DV/DL = 10.0177 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 225.70 - SC_Etot= 4.7094 SC_EKtot= 4.7094 SC_EPtot = 0.0000 - SC_BOND= 6.2687 SC_ANGLE= 1.0188 SC_DIHED = 2.9001 - SC_14NB= 0.4479 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 384000 TIME(PS) = 788.000 TEMP(K) = 294.98 PRESS = 0.0 - Etot = -15535.9299 EKtot = 3481.6289 EPtot = -19017.5588 - BOND = 23.4275 ANGLE = 14.0657 DIHED = 13.2647 - 1-4 NB = 16.5935 1-4 EEL = -639.5418 VDWAALS = 2772.9312 - EELEC = -21218.2996 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.0640 - Density = 0.9910 - DV/DL = -21.4745 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 384000 TIME(PS) = 788.000 TEMP(K) = 294.76 PRESS = 0.0 - Etot = -15532.4326 EKtot = 3485.1262 EPtot = -19017.5588 - BOND = 23.4275 ANGLE = 14.0657 DIHED = 13.2647 - 1-4 NB = 16.5935 1-4 EEL = -639.5418 VDWAALS = 2772.9312 - EELEC = -21218.2996 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.0640 - Density = 0.9922 - DV/DL = -21.4745 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 177.66 - SC_Etot= 3.7071 SC_EKtot= 3.7071 SC_EPtot = 0.0000 - SC_BOND= 3.0794 SC_ANGLE= 2.6304 SC_DIHED = 4.0304 - SC_14NB= 0.8450 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 385000 TIME(PS) = 790.000 TEMP(K) = 305.29 PRESS = 0.0 - Etot = -15469.2682 EKtot = 3603.3523 EPtot = -19072.6205 - BOND = 33.4450 ANGLE = 11.9965 DIHED = 23.0582 - 1-4 NB = 14.5056 1-4 EEL = -637.6158 VDWAALS = 2760.1068 - EELEC = -21278.1168 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.5359 - Density = 0.9849 - DV/DL = -23.5478 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 385000 TIME(PS) = 790.000 TEMP(K) = 305.17 PRESS = 0.0 - Etot = -15464.3935 EKtot = 3608.2271 EPtot = -19072.6205 - BOND = 33.4450 ANGLE = 11.9965 DIHED = 23.0582 - 1-4 NB = 14.5056 1-4 EEL = -637.6158 VDWAALS = 2760.1068 - EELEC = -21278.1168 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.5359 - Density = 0.9861 - DV/DL = -23.5478 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 264.15 - SC_Etot= 5.5116 SC_EKtot= 5.5116 SC_EPtot = 0.0000 - SC_BOND= 2.5229 SC_ANGLE= 3.5736 SC_DIHED = 5.3568 - SC_14NB= 0.7035 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 386000 TIME(PS) = 792.000 TEMP(K) = 298.73 PRESS = 0.0 - Etot = -15528.8805 EKtot = 3525.9170 EPtot = -19054.7975 - BOND = 26.8516 ANGLE = 19.6917 DIHED = 13.5834 - 1-4 NB = 15.9096 1-4 EEL = -644.1804 VDWAALS = 2936.2111 - EELEC = -21422.8646 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59856.9558 - Density = 0.9917 - DV/DL = -20.1572 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 386000 TIME(PS) = 792.000 TEMP(K) = 298.77 PRESS = 0.0 - Etot = -15522.2001 EKtot = 3532.5974 EPtot = -19054.7975 - BOND = 26.8516 ANGLE = 19.6917 DIHED = 13.5834 - 1-4 NB = 15.9096 1-4 EEL = -644.1804 VDWAALS = 2936.2111 - EELEC = -21422.8646 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59856.9558 - Density = 0.9929 - DV/DL = -20.1572 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 359.21 - SC_Etot= 7.4950 SC_EKtot= 7.4950 SC_EPtot = 0.0000 - SC_BOND= 1.9269 SC_ANGLE= 3.6878 SC_DIHED = 4.5312 - SC_14NB= 0.6682 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 387000 TIME(PS) = 794.000 TEMP(K) = 293.02 PRESS = 0.0 - Etot = -15466.4494 EKtot = 3458.4382 EPtot = -18924.8876 - BOND = 28.4337 ANGLE = 17.2260 DIHED = 18.8923 - 1-4 NB = 14.2095 1-4 EEL = -635.2445 VDWAALS = 2780.3225 - EELEC = -21148.7271 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60502.9633 - Density = 0.9811 - DV/DL = -11.9365 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 387000 TIME(PS) = 794.000 TEMP(K) = 292.64 PRESS = 0.0 - Etot = -15464.8100 EKtot = 3460.0776 EPtot = -18924.8876 - BOND = 28.4337 ANGLE = 17.2260 DIHED = 18.8923 - 1-4 NB = 14.2095 1-4 EEL = -635.2445 VDWAALS = 2780.3225 - EELEC = -21148.7271 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60502.9633 - Density = 0.9823 - DV/DL = -11.9365 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 85.84 - SC_Etot= 1.7911 SC_EKtot= 1.7911 SC_EPtot = 0.0000 - SC_BOND= 1.8012 SC_ANGLE= 1.7008 SC_DIHED = 2.7332 - SC_14NB= 0.3217 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 388000 TIME(PS) = 796.000 TEMP(K) = 296.62 PRESS = 0.0 - Etot = -15575.1912 EKtot = 3500.9653 EPtot = -19076.1566 - BOND = 26.4624 ANGLE = 24.5296 DIHED = 16.6844 - 1-4 NB = 14.6032 1-4 EEL = -639.5190 VDWAALS = 2759.7493 - EELEC = -21278.6665 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60616.8981 - Density = 0.9793 - DV/DL = -27.2261 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 388000 TIME(PS) = 796.000 TEMP(K) = 296.56 PRESS = 0.0 - Etot = -15569.7484 EKtot = 3506.4082 EPtot = -19076.1566 - BOND = 26.4624 ANGLE = 24.5296 DIHED = 16.6844 - 1-4 NB = 14.6032 1-4 EEL = -639.5190 VDWAALS = 2759.7493 - EELEC = -21278.6665 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60616.8981 - Density = 0.9805 - DV/DL = -27.2261 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 279.77 - SC_Etot= 5.8376 SC_EKtot= 5.8376 SC_EPtot = 0.0000 - SC_BOND= 2.3328 SC_ANGLE= 4.4399 SC_DIHED = 4.8695 - SC_14NB= 0.6714 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 389000 TIME(PS) = 798.000 TEMP(K) = 303.00 PRESS = 0.0 - Etot = -15511.2897 EKtot = 3576.3232 EPtot = -19087.6130 - BOND = 22.6009 ANGLE = 22.3728 DIHED = 18.6041 - 1-4 NB = 13.3812 1-4 EEL = -633.0119 VDWAALS = 2777.5068 - EELEC = -21309.0670 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60298.7163 - Density = 0.9844 - DV/DL = -25.6117 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 389000 TIME(PS) = 798.000 TEMP(K) = 302.83 PRESS = 0.0 - Etot = -15507.0143 EKtot = 3580.5986 EPtot = -19087.6130 - BOND = 22.6009 ANGLE = 22.3728 DIHED = 18.6041 - 1-4 NB = 13.3812 1-4 EEL = -633.0119 VDWAALS = 2777.5068 - EELEC = -21309.0670 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60298.7163 - Density = 0.9856 - DV/DL = -25.6117 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 267.83 - SC_Etot= 5.5884 SC_EKtot= 5.5884 SC_EPtot = 0.0000 - SC_BOND= 1.8368 SC_ANGLE= 4.0236 SC_DIHED = 3.3822 - SC_14NB= 0.3723 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 -34.11617 - -| TI region 1 - - - NSTEP = 390000 TIME(PS) = 800.000 TEMP(K) = 305.39 PRESS = 0.0 - Etot = -15435.8748 EKtot = 3604.4712 EPtot = -19040.3460 - BOND = 33.0406 ANGLE = 24.7843 DIHED = 16.6574 - 1-4 NB = 12.9534 1-4 EEL = -630.6325 VDWAALS = 2634.5454 - EELEC = -21131.6947 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59951.8224 - Density = 0.9901 - DV/DL = -18.1207 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 390000 TIME(PS) = 800.000 TEMP(K) = 305.35 PRESS = 0.0 - Etot = -15429.9900 EKtot = 3610.3560 EPtot = -19040.3460 - BOND = 33.0406 ANGLE = 24.7843 DIHED = 16.6574 - 1-4 NB = 12.9534 1-4 EEL = -630.6325 VDWAALS = 2634.5454 - EELEC = -21131.6947 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59951.8224 - Density = 0.9913 - DV/DL = -18.1207 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 294.18 - SC_Etot= 6.1382 SC_EKtot= 6.1382 SC_EPtot = 0.0000 - SC_BOND= 1.4211 SC_ANGLE= 2.7568 SC_DIHED = 4.8230 - SC_14NB= 1.0788 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 391000 TIME(PS) = 802.000 TEMP(K) = 290.00 PRESS = 0.0 - Etot = -15593.1319 EKtot = 3422.8774 EPtot = -19016.0093 - BOND = 27.7081 ANGLE = 22.2891 DIHED = 17.1854 - 1-4 NB = 17.2264 1-4 EEL = -643.8049 VDWAALS = 2737.6674 - EELEC = -21194.2807 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59699.9775 - Density = 0.9943 - DV/DL = -0.7395 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 391000 TIME(PS) = 802.000 TEMP(K) = 289.94 PRESS = 0.0 - Etot = -15587.7642 EKtot = 3428.2451 EPtot = -19016.0093 - BOND = 27.7081 ANGLE = 22.2891 DIHED = 17.1854 - 1-4 NB = 17.2264 1-4 EEL = -643.8049 VDWAALS = 2737.6674 - EELEC = -21194.2807 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59699.9775 - Density = 0.9955 - DV/DL = -0.7395 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 289.57 - SC_Etot= 6.0420 SC_EKtot= 6.0420 SC_EPtot = 0.0000 - SC_BOND= 1.7845 SC_ANGLE= 2.2849 SC_DIHED = 5.1389 - SC_14NB= 0.8919 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 392000 TIME(PS) = 804.000 TEMP(K) = 299.56 PRESS = 0.0 - Etot = -15509.7057 EKtot = 3535.7368 EPtot = -19045.4425 - BOND = 40.2031 ANGLE = 27.4359 DIHED = 22.2585 - 1-4 NB = 13.2492 1-4 EEL = -644.6658 VDWAALS = 2733.5644 - EELEC = -21237.4878 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59836.5899 - Density = 0.9920 - DV/DL = -23.8363 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 392000 TIME(PS) = 804.000 TEMP(K) = 299.47 PRESS = 0.0 - Etot = -15504.6268 EKtot = 3540.8157 EPtot = -19045.4425 - BOND = 40.2031 ANGLE = 27.4359 DIHED = 22.2585 - 1-4 NB = 13.2492 1-4 EEL = -644.6658 VDWAALS = 2733.5644 - EELEC = -21237.4878 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59836.5899 - Density = 0.9933 - DV/DL = -23.8363 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 252.45 - SC_Etot= 5.2675 SC_EKtot= 5.2675 SC_EPtot = 0.0000 - SC_BOND= 3.2450 SC_ANGLE= 1.9184 SC_DIHED = 3.9134 - SC_14NB= 0.6905 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 393000 TIME(PS) = 806.000 TEMP(K) = 299.79 PRESS = 0.0 - Etot = -15434.3706 EKtot = 3538.4287 EPtot = -18972.7993 - BOND = 33.2152 ANGLE = 25.7716 DIHED = 16.6808 - 1-4 NB = 14.2704 1-4 EEL = -639.3792 VDWAALS = 2798.7990 - EELEC = -21222.1570 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59745.3496 - Density = 0.9935 - DV/DL = -9.6423 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 393000 TIME(PS) = 806.000 TEMP(K) = 300.03 PRESS = 0.0 - Etot = -15425.3662 EKtot = 3547.4331 EPtot = -18972.7993 - BOND = 33.2152 ANGLE = 25.7716 DIHED = 16.6808 - 1-4 NB = 14.2704 1-4 EEL = -639.3792 VDWAALS = 2798.7990 - EELEC = -21222.1570 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59745.3496 - Density = 0.9948 - DV/DL = -9.6423 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 444.49 - SC_Etot= 9.2746 SC_EKtot= 9.2746 SC_EPtot = 0.0000 - SC_BOND= 1.4825 SC_ANGLE= 4.5834 SC_DIHED = 4.9599 - SC_14NB= 0.3506 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 394000 TIME(PS) = 808.000 TEMP(K) = 303.06 PRESS = 0.0 - Etot = -15360.1496 EKtot = 3577.0054 EPtot = -18937.1550 - BOND = 34.0131 ANGLE = 25.6358 DIHED = 13.8754 - 1-4 NB = 16.3315 1-4 EEL = -643.0092 VDWAALS = 2754.7916 - EELEC = -21138.7931 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60174.0292 - Density = 0.9865 - DV/DL = -5.4221 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 394000 TIME(PS) = 808.000 TEMP(K) = 302.78 PRESS = 0.0 - Etot = -15357.1120 EKtot = 3580.0430 EPtot = -18937.1550 - BOND = 34.0131 ANGLE = 25.6358 DIHED = 13.8754 - 1-4 NB = 16.3315 1-4 EEL = -643.0092 VDWAALS = 2754.7916 - EELEC = -21138.7931 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60174.0292 - Density = 0.9877 - DV/DL = -5.4221 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 221.48 - SC_Etot= 4.6212 SC_EKtot= 4.6212 SC_EPtot = 0.0000 - SC_BOND= 3.5242 SC_ANGLE= 3.0118 SC_DIHED = 4.1651 - SC_14NB= 0.6134 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 395000 TIME(PS) = 810.000 TEMP(K) = 303.56 PRESS = 0.0 - Etot = -15380.4229 EKtot = 3582.9321 EPtot = -18963.3551 - BOND = 24.2005 ANGLE = 23.1018 DIHED = 13.7839 - 1-4 NB = 15.2754 1-4 EEL = -637.8387 VDWAALS = 2780.4209 - EELEC = -21182.2989 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60175.9266 - Density = 0.9864 - DV/DL = -21.9417 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 395000 TIME(PS) = 810.000 TEMP(K) = 303.56 PRESS = 0.0 - Etot = -15374.1221 EKtot = 3589.2329 EPtot = -18963.3551 - BOND = 24.2005 ANGLE = 23.1018 DIHED = 13.7839 - 1-4 NB = 15.2754 1-4 EEL = -637.8387 VDWAALS = 2780.4209 - EELEC = -21182.2989 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60175.9266 - Density = 0.9877 - DV/DL = -21.9417 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 359.05 - SC_Etot= 7.4917 SC_EKtot= 7.4917 SC_EPtot = 0.0000 - SC_BOND= 3.0476 SC_ANGLE= 4.8620 SC_DIHED = 5.1666 - SC_14NB= 0.4616 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 396000 TIME(PS) = 812.000 TEMP(K) = 297.86 PRESS = 0.0 - Etot = -15383.7670 EKtot = 3515.6184 EPtot = -18899.3854 - BOND = 27.8991 ANGLE = 15.4968 DIHED = 18.0127 - 1-4 NB = 15.3532 1-4 EEL = -646.2487 VDWAALS = 2932.4531 - EELEC = -21262.3516 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59917.8261 - Density = 0.9907 - DV/DL = -19.4775 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 396000 TIME(PS) = 812.000 TEMP(K) = 297.67 PRESS = 0.0 - Etot = -15379.7716 EKtot = 3519.6138 EPtot = -18899.3854 - BOND = 27.8991 ANGLE = 15.4968 DIHED = 18.0127 - 1-4 NB = 15.3532 1-4 EEL = -646.2487 VDWAALS = 2932.4531 - EELEC = -21262.3516 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59917.8261 - Density = 0.9919 - DV/DL = -19.4775 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 239.76 - SC_Etot= 5.0027 SC_EKtot= 5.0027 SC_EPtot = 0.0000 - SC_BOND= 3.3631 SC_ANGLE= 4.0006 SC_DIHED = 4.5132 - SC_14NB= 1.0780 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 397000 TIME(PS) = 814.000 TEMP(K) = 302.62 PRESS = 0.0 - Etot = -15486.3138 EKtot = 3571.8574 EPtot = -19058.1712 - BOND = 27.7049 ANGLE = 16.2921 DIHED = 20.7847 - 1-4 NB = 14.7254 1-4 EEL = -639.7931 VDWAALS = 2804.7055 - EELEC = -21302.5907 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59646.5345 - Density = 0.9952 - DV/DL = -13.4091 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 397000 TIME(PS) = 814.000 TEMP(K) = 302.40 PRESS = 0.0 - Etot = -15482.6223 EKtot = 3575.5488 EPtot = -19058.1712 - BOND = 27.7049 ANGLE = 16.2921 DIHED = 20.7847 - 1-4 NB = 14.7254 1-4 EEL = -639.7931 VDWAALS = 2804.7055 - EELEC = -21302.5907 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59646.5345 - Density = 0.9964 - DV/DL = -13.4091 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 197.36 - SC_Etot= 4.1180 SC_EKtot= 4.1180 SC_EPtot = 0.0000 - SC_BOND= 1.9450 SC_ANGLE= 2.8661 SC_DIHED = 3.0132 - SC_14NB= 0.6150 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 398000 TIME(PS) = 816.000 TEMP(K) = 304.12 PRESS = 0.0 - Etot = -15574.2655 EKtot = 3589.5322 EPtot = -19163.7977 - BOND = 26.8511 ANGLE = 16.7780 DIHED = 16.0752 - 1-4 NB = 16.4860 1-4 EEL = -641.7383 VDWAALS = 2920.1716 - EELEC = -21518.4213 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59537.2094 - Density = 0.9970 - DV/DL = -19.5337 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 398000 TIME(PS) = 816.000 TEMP(K) = 304.31 PRESS = 0.0 - Etot = -15565.7030 EKtot = 3598.0947 EPtot = -19163.7977 - BOND = 26.8511 ANGLE = 16.7780 DIHED = 16.0752 - 1-4 NB = 16.4860 1-4 EEL = -641.7383 VDWAALS = 2920.1716 - EELEC = -21518.4213 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59537.2094 - Density = 0.9982 - DV/DL = -19.5337 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 427.62 - SC_Etot= 8.9224 SC_EKtot= 8.9224 SC_EPtot = 0.0000 - SC_BOND= 4.3202 SC_ANGLE= 1.7842 SC_DIHED = 4.8446 - SC_14NB= 0.5644 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 399000 TIME(PS) = 818.000 TEMP(K) = 303.54 PRESS = 0.0 - Etot = -15483.7593 EKtot = 3582.6208 EPtot = -19066.3801 - BOND = 27.9170 ANGLE = 19.5833 DIHED = 16.1873 - 1-4 NB = 12.5607 1-4 EEL = -632.0049 VDWAALS = 2815.8846 - EELEC = -21326.5081 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59418.7692 - Density = 0.9990 - DV/DL = 2.3315 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 399000 TIME(PS) = 818.000 TEMP(K) = 303.34 PRESS = 0.0 - Etot = -15479.6931 EKtot = 3586.6870 EPtot = -19066.3801 - BOND = 27.9170 ANGLE = 19.5833 DIHED = 16.1873 - 1-4 NB = 12.5607 1-4 EEL = -632.0049 VDWAALS = 2815.8846 - EELEC = -21326.5081 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59418.7692 - Density = 1.0002 - DV/DL = 2.3315 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 211.35 - SC_Etot= 4.4100 SC_EKtot= 4.4100 SC_EPtot = 0.0000 - SC_BOND= 5.1201 SC_ANGLE= 2.8916 SC_DIHED = 2.9392 - SC_14NB= 0.4682 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 -34.03656 -wrapping first mol.: 0.00000 0.00000 -34.03656 - -| TI region 1 - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 296.48 PRESS = 0.0 - Etot = -15533.6900 EKtot = 3499.3179 EPtot = -19033.0078 - BOND = 32.5663 ANGLE = 21.7776 DIHED = 16.5771 - 1-4 NB = 13.4246 1-4 EEL = -635.4587 VDWAALS = 2859.8604 - EELEC = -21341.7552 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59533.0802 - Density = 0.9971 - DV/DL = -24.8905 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 296.94 PRESS = 0.0 - Etot = -15522.0987 EKtot = 3510.9092 EPtot = -19033.0078 - BOND = 32.5663 ANGLE = 21.7776 DIHED = 16.5771 - 1-4 NB = 13.4246 1-4 EEL = -635.4587 VDWAALS = 2859.8604 - EELEC = -21341.7552 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59533.0802 - Density = 0.9983 - DV/DL = -24.8905 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 568.80 - SC_Etot= 11.8684 SC_EKtot= 11.8684 SC_EPtot = 0.0000 - SC_BOND= 4.7150 SC_ANGLE= 2.4436 SC_DIHED = 3.9812 - SC_14NB= 0.8231 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 298.89 PRESS = 0.0 - Etot = -15480.9334 EKtot = 3527.7308 EPtot = -19008.6642 - BOND = 28.7026 ANGLE = 20.0744 DIHED = 17.1367 - 1-4 NB = 15.1146 1-4 EEL = -640.2943 VDWAALS = 2784.9307 - EELEC = -21234.3290 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60128.1639 - Density = 0.9873 - DV/DL = -19.5997 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.91 PRESS = 0.0 - Etot = 82.2172 EKtot = 46.1635 EPtot = 68.2049 - BOND = 3.7698 ANGLE = 3.6035 DIHED = 3.4818 - 1-4 NB = 1.4939 1-4 EEL = 4.4028 VDWAALS = 68.9706 - EELEC = 109.0288 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 412.8380 - Density = 0.0068 - DV/DL = 7.9428 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 298.82 PRESS = 0.0 - Etot = -15475.4831 EKtot = 3533.1811 EPtot = -19008.6642 - BOND = 28.7026 ANGLE = 20.0744 DIHED = 17.1367 - 1-4 NB = 15.1146 1-4 EEL = -640.2943 VDWAALS = 2784.9307 - EELEC = -21234.3290 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60128.1639 - Density = 0.9885 - DV/DL = -19.5997 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 297.71 - SC_Etot= 16.6539 SC_EKtot= 6.2118 SC_EPtot = 10.4421 - SC_BOND= 2.6501 SC_ANGLE= 3.1345 SC_DIHED = 4.1610 - SC_14NB= 0.6012 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.91 PRESS = 0.0 - Etot = 82.2903 EKtot = 46.2084 EPtot = 68.2049 - BOND = 3.7698 ANGLE = 3.6035 DIHED = 3.4818 - 1-4 NB = 1.4939 1-4 EEL = 4.4028 VDWAALS = 68.9706 - EELEC = 109.0288 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 412.8380 - Density = 0.0068 - DV/DL = 7.9428 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 92.39 - SC_Etot= 3.1036 SC_EKtot= 1.9277 SC_EPtot = 2.4355 - SC_BOND= 1.3910 SC_ANGLE= 1.3989 SC_DIHED = 1.0603 - SC_14NB= 0.2946 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.91 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -19.4061 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3355 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -19.4061 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 401000 TIME(PS) = 822.000 TEMP(K) = 295.15 PRESS = 0.0 - Etot = -15687.1015 EKtot = 3483.5867 EPtot = -19170.6881 - BOND = 25.2989 ANGLE = 18.2956 DIHED = 20.0503 - 1-4 NB = 14.4101 1-4 EEL = -640.7633 VDWAALS = 2830.6636 - EELEC = -21438.6433 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59497.4957 - Density = 0.9977 - DV/DL = -19.6034 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 401000 TIME(PS) = 822.000 TEMP(K) = 295.02 PRESS = 0.0 - Etot = -15682.3952 EKtot = 3488.2930 EPtot = -19170.6881 - BOND = 25.2989 ANGLE = 18.2956 DIHED = 20.0503 - 1-4 NB = 14.4101 1-4 EEL = -640.7633 VDWAALS = 2830.6636 - EELEC = -21438.6433 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59497.4957 - Density = 0.9989 - DV/DL = -19.6034 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 289.69 - SC_Etot= 6.0445 SC_EKtot= 6.0445 SC_EPtot = 0.0000 - SC_BOND= 1.4088 SC_ANGLE= 2.3992 SC_DIHED = 3.5171 - SC_14NB= 0.5820 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 402000 TIME(PS) = 824.000 TEMP(K) = 295.50 PRESS = 0.0 - Etot = -15462.3656 EKtot = 3487.7087 EPtot = -18950.0743 - BOND = 27.3547 ANGLE = 20.4261 DIHED = 16.9282 - 1-4 NB = 16.2748 1-4 EEL = -638.6561 VDWAALS = 2762.1661 - EELEC = -21154.5681 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59878.9006 - Density = 0.9913 - DV/DL = -22.4611 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 402000 TIME(PS) = 824.000 TEMP(K) = 295.44 PRESS = 0.0 - Etot = -15456.8075 EKtot = 3493.2668 EPtot = -18950.0743 - BOND = 27.3547 ANGLE = 20.4261 DIHED = 16.9282 - 1-4 NB = 16.2748 1-4 EEL = -638.6561 VDWAALS = 2762.1661 - EELEC = -21154.5681 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59878.9006 - Density = 0.9926 - DV/DL = -22.4611 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 296.73 - SC_Etot= 6.1914 SC_EKtot= 6.1914 SC_EPtot = 0.0000 - SC_BOND= 4.1390 SC_ANGLE= 4.7586 SC_DIHED = 3.8330 - SC_14NB= 0.3483 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 403000 TIME(PS) = 826.000 TEMP(K) = 292.72 PRESS = 0.0 - Etot = -15520.2862 EKtot = 3454.9065 EPtot = -18975.1927 - BOND = 25.0775 ANGLE = 27.3821 DIHED = 15.1216 - 1-4 NB = 15.5722 1-4 EEL = -639.2041 VDWAALS = 2784.8679 - EELEC = -21204.0099 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60087.8962 - Density = 0.9879 - DV/DL = -29.8608 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 403000 TIME(PS) = 826.000 TEMP(K) = 292.66 PRESS = 0.0 - Etot = -15514.8507 EKtot = 3460.3420 EPtot = -18975.1927 - BOND = 25.0775 ANGLE = 27.3821 DIHED = 15.1216 - 1-4 NB = 15.5722 1-4 EEL = -639.2041 VDWAALS = 2784.8679 - EELEC = -21204.0099 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60087.8962 - Density = 0.9891 - DV/DL = -29.8608 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 311.57 - SC_Etot= 6.5010 SC_EKtot= 6.5010 SC_EPtot = 0.0000 - SC_BOND= 1.8044 SC_ANGLE= 3.0270 SC_DIHED = 3.2661 - SC_14NB= 0.7728 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 404000 TIME(PS) = 828.000 TEMP(K) = 309.86 PRESS = 0.0 - Etot = -15323.2660 EKtot = 3657.3052 EPtot = -18980.5712 - BOND = 26.6138 ANGLE = 23.4587 DIHED = 18.3325 - 1-4 NB = 16.9596 1-4 EEL = -645.5098 VDWAALS = 2775.1030 - EELEC = -21195.5289 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60150.5443 - Density = 0.9869 - DV/DL = -16.0454 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 404000 TIME(PS) = 828.000 TEMP(K) = 309.96 PRESS = 0.0 - Etot = -15315.7082 EKtot = 3664.8630 EPtot = -18980.5712 - BOND = 26.6138 ANGLE = 23.4587 DIHED = 18.3325 - 1-4 NB = 16.9596 1-4 EEL = -645.5098 VDWAALS = 2775.1030 - EELEC = -21195.5289 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60150.5443 - Density = 0.9881 - DV/DL = -16.0454 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 372.78 - SC_Etot= 7.7782 SC_EKtot= 7.7782 SC_EPtot = 0.0000 - SC_BOND= 1.6990 SC_ANGLE= 2.1163 SC_DIHED = 3.0367 - SC_14NB= 0.3857 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 405000 TIME(PS) = 830.000 TEMP(K) = 293.56 PRESS = 0.0 - Etot = -15671.7630 EKtot = 3464.8306 EPtot = -19136.5936 - BOND = 24.3180 ANGLE = 18.3625 DIHED = 17.5417 - 1-4 NB = 14.2352 1-4 EEL = -640.8113 VDWAALS = 2752.1286 - EELEC = -21322.3683 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60024.4373 - Density = 0.9889 - DV/DL = -15.1238 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 405000 TIME(PS) = 830.000 TEMP(K) = 293.42 PRESS = 0.0 - Etot = -15667.3146 EKtot = 3469.2791 EPtot = -19136.5936 - BOND = 24.3180 ANGLE = 18.3625 DIHED = 17.5417 - 1-4 NB = 14.2352 1-4 EEL = -640.8113 VDWAALS = 2752.1286 - EELEC = -21322.3683 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60024.4373 - Density = 0.9901 - DV/DL = -15.1238 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 240.72 - SC_Etot= 5.0228 SC_EKtot= 5.0228 SC_EPtot = 0.0000 - SC_BOND= 8.2378 SC_ANGLE= 1.6293 SC_DIHED = 3.4696 - SC_14NB= 0.4673 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 406000 TIME(PS) = 832.000 TEMP(K) = 301.55 PRESS = 0.0 - Etot = -15463.2566 EKtot = 3559.1775 EPtot = -19022.4341 - BOND = 26.0798 ANGLE = 20.3089 DIHED = 16.8696 - 1-4 NB = 15.4858 1-4 EEL = -638.2296 VDWAALS = 2719.2349 - EELEC = -21182.1834 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60013.2150 - Density = 0.9891 - DV/DL = -23.2792 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 406000 TIME(PS) = 832.000 TEMP(K) = 301.58 PRESS = 0.0 - Etot = -15456.6216 EKtot = 3565.8125 EPtot = -19022.4341 - BOND = 26.0798 ANGLE = 20.3089 DIHED = 16.8696 - 1-4 NB = 15.4858 1-4 EEL = -638.2296 VDWAALS = 2719.2349 - EELEC = -21182.1834 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60013.2150 - Density = 0.9903 - DV/DL = -23.2792 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 334.95 - SC_Etot= 6.9890 SC_EKtot= 6.9890 SC_EPtot = 0.0000 - SC_BOND= 2.4569 SC_ANGLE= 1.3682 SC_DIHED = 2.8917 - SC_14NB= 0.5844 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 407000 TIME(PS) = 834.000 TEMP(K) = 303.85 PRESS = 0.0 - Etot = -15402.9703 EKtot = 3586.3237 EPtot = -18989.2941 - BOND = 23.8814 ANGLE = 26.5683 DIHED = 19.8335 - 1-4 NB = 14.2646 1-4 EEL = -635.5948 VDWAALS = 2773.0568 - EELEC = -21211.3040 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60625.5286 - Density = 0.9791 - DV/DL = -20.9074 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 407000 TIME(PS) = 834.000 TEMP(K) = 303.66 PRESS = 0.0 - Etot = -15398.8458 EKtot = 3590.4482 EPtot = -18989.2941 - BOND = 23.8814 ANGLE = 26.5683 DIHED = 19.8335 - 1-4 NB = 14.2646 1-4 EEL = -635.5948 VDWAALS = 2773.0568 - EELEC = -21211.3040 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60625.5286 - Density = 0.9803 - DV/DL = -20.9074 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 301.21 - SC_Etot= 6.2848 SC_EKtot= 6.2848 SC_EPtot = 0.0000 - SC_BOND= 3.3596 SC_ANGLE= 1.9419 SC_DIHED = 3.3514 - SC_14NB= 1.7031 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 408000 TIME(PS) = 836.000 TEMP(K) = 292.83 PRESS = 0.0 - Etot = -15508.1539 EKtot = 3456.2422 EPtot = -18964.3961 - BOND = 30.0893 ANGLE = 23.4568 DIHED = 15.8635 - 1-4 NB = 15.5538 1-4 EEL = -643.4918 VDWAALS = 2736.1991 - EELEC = -21142.0668 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60021.0869 - Density = 0.9890 - DV/DL = -14.9800 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 408000 TIME(PS) = 836.000 TEMP(K) = 292.91 PRESS = 0.0 - Etot = -15501.0851 EKtot = 3463.3110 EPtot = -18964.3961 - BOND = 30.0893 ANGLE = 23.4568 DIHED = 15.8635 - 1-4 NB = 15.5538 1-4 EEL = -643.4918 VDWAALS = 2736.1991 - EELEC = -21142.0668 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60021.0869 - Density = 0.9902 - DV/DL = -14.9800 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 342.41 - SC_Etot= 7.1446 SC_EKtot= 7.1446 SC_EPtot = 0.0000 - SC_BOND= 1.8239 SC_ANGLE= 3.8646 SC_DIHED = 4.9498 - SC_14NB= 0.7906 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 409000 TIME(PS) = 838.000 TEMP(K) = 301.10 PRESS = 0.0 - Etot = -15447.5108 EKtot = 3553.8979 EPtot = -19001.4088 - BOND = 23.5201 ANGLE = 23.6497 DIHED = 21.8598 - 1-4 NB = 17.2887 1-4 EEL = -645.5675 VDWAALS = 2905.5145 - EELEC = -21347.6740 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60213.8391 - Density = 0.9858 - DV/DL = -23.9344 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 409000 TIME(PS) = 838.000 TEMP(K) = 301.11 PRESS = 0.0 - Etot = -15441.0889 EKtot = 3560.3198 EPtot = -19001.4088 - BOND = 23.5201 ANGLE = 23.6497 DIHED = 21.8598 - 1-4 NB = 17.2887 1-4 EEL = -645.5675 VDWAALS = 2905.5145 - EELEC = -21347.6740 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60213.8391 - Density = 0.9870 - DV/DL = -23.9344 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 341.24 - SC_Etot= 7.1201 SC_EKtot= 7.1201 SC_EPtot = 0.0000 - SC_BOND= 3.5337 SC_ANGLE= 3.6921 SC_DIHED = 3.5531 - SC_14NB= 0.3741 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 -34.11045 - -| TI region 1 - - - NSTEP = 410000 TIME(PS) = 840.000 TEMP(K) = 294.94 PRESS = 0.0 - Etot = -15546.8757 EKtot = 3481.1995 EPtot = -19028.0751 - BOND = 21.9634 ANGLE = 16.9269 DIHED = 20.5252 - 1-4 NB = 17.5709 1-4 EEL = -646.1493 VDWAALS = 2851.6618 - EELEC = -21310.5741 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59921.6613 - Density = 0.9906 - DV/DL = -22.8666 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 410000 TIME(PS) = 840.000 TEMP(K) = 294.61 PRESS = 0.0 - Etot = -15544.6093 EKtot = 3483.4658 EPtot = -19028.0751 - BOND = 21.9634 ANGLE = 16.9269 DIHED = 20.5252 - 1-4 NB = 17.5709 1-4 EEL = -646.1493 VDWAALS = 2851.6618 - EELEC = -21310.5741 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59921.6613 - Density = 0.9918 - DV/DL = -22.8666 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 159.15 - SC_Etot= 3.3208 SC_EKtot= 3.3208 SC_EPtot = 0.0000 - SC_BOND= 2.2292 SC_ANGLE= 1.6137 SC_DIHED = 3.5655 - SC_14NB= 0.2830 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 411000 TIME(PS) = 842.000 TEMP(K) = 301.44 PRESS = 0.0 - Etot = -15428.2628 EKtot = 3557.8506 EPtot = -18986.1133 - BOND = 28.2415 ANGLE = 19.1725 DIHED = 9.8220 - 1-4 NB = 14.1862 1-4 EEL = -631.8509 VDWAALS = 2742.4542 - EELEC = -21168.1389 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59610.2262 - Density = 0.9958 - DV/DL = -29.9261 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 411000 TIME(PS) = 842.000 TEMP(K) = 301.19 PRESS = 0.0 - Etot = -15424.9300 EKtot = 3561.1833 EPtot = -18986.1133 - BOND = 28.2415 ANGLE = 19.1725 DIHED = 9.8220 - 1-4 NB = 14.1862 1-4 EEL = -631.8509 VDWAALS = 2742.4542 - EELEC = -21168.1389 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59610.2262 - Density = 0.9970 - DV/DL = -29.9261 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 173.83 - SC_Etot= 3.6270 SC_EKtot= 3.6270 SC_EPtot = 0.0000 - SC_BOND= 2.7169 SC_ANGLE= 2.4710 SC_DIHED = 3.7815 - SC_14NB= 0.6470 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 412000 TIME(PS) = 844.000 TEMP(K) = 303.23 PRESS = 0.0 - Etot = -15563.2731 EKtot = 3579.0283 EPtot = -19142.3014 - BOND = 22.1460 ANGLE = 17.6494 DIHED = 19.7194 - 1-4 NB = 15.4857 1-4 EEL = -638.9557 VDWAALS = 2739.9321 - EELEC = -21318.2785 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59433.8082 - Density = 0.9988 - DV/DL = -12.6027 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 412000 TIME(PS) = 844.000 TEMP(K) = 303.11 PRESS = 0.0 - Etot = -15558.4462 EKtot = 3583.8552 EPtot = -19142.3014 - BOND = 22.1460 ANGLE = 17.6494 DIHED = 19.7194 - 1-4 NB = 15.4857 1-4 EEL = -638.9557 VDWAALS = 2739.9321 - EELEC = -21318.2785 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59433.8082 - Density = 1.0000 - DV/DL = -12.6027 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 278.90 - SC_Etot= 5.8195 SC_EKtot= 5.8195 SC_EPtot = 0.0000 - SC_BOND= 4.4772 SC_ANGLE= 7.2785 SC_DIHED = 4.0319 - SC_14NB= 1.1710 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 413000 TIME(PS) = 846.000 TEMP(K) = 302.48 PRESS = 0.0 - Etot = -15354.5065 EKtot = 3570.1338 EPtot = -18924.6402 - BOND = 25.6372 ANGLE = 26.5123 DIHED = 18.8244 - 1-4 NB = 13.3182 1-4 EEL = -635.6828 VDWAALS = 2700.5419 - EELEC = -21073.7914 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59552.9092 - Density = 0.9968 - DV/DL = -22.4436 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 413000 TIME(PS) = 846.000 TEMP(K) = 302.32 PRESS = 0.0 - Etot = -15350.0328 EKtot = 3574.6074 EPtot = -18924.6402 - BOND = 25.6372 ANGLE = 26.5123 DIHED = 18.8244 - 1-4 NB = 13.3182 1-4 EEL = -635.6828 VDWAALS = 2700.5419 - EELEC = -21073.7914 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59552.9092 - Density = 0.9980 - DV/DL = -22.4436 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 267.17 - SC_Etot= 5.5747 SC_EKtot= 5.5747 SC_EPtot = 0.0000 - SC_BOND= 1.7387 SC_ANGLE= 1.5687 SC_DIHED = 3.7651 - SC_14NB= 0.5147 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 414000 TIME(PS) = 848.000 TEMP(K) = 299.14 PRESS = 0.0 - Etot = -15511.1415 EKtot = 3530.7654 EPtot = -19041.9068 - BOND = 37.4853 ANGLE = 24.3029 DIHED = 19.8627 - 1-4 NB = 13.6496 1-4 EEL = -645.8074 VDWAALS = 2748.8883 - EELEC = -21240.2883 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59554.9875 - Density = 0.9967 - DV/DL = -25.8628 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 414000 TIME(PS) = 848.000 TEMP(K) = 299.14 PRESS = 0.0 - Etot = -15504.9105 EKtot = 3536.9963 EPtot = -19041.9068 - BOND = 37.4853 ANGLE = 24.3029 DIHED = 19.8627 - 1-4 NB = 13.6496 1-4 EEL = -645.8074 VDWAALS = 2748.8883 - EELEC = -21240.2883 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59554.9875 - Density = 0.9979 - DV/DL = -25.8628 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 317.53 - SC_Etot= 6.6254 SC_EKtot= 6.6254 SC_EPtot = 0.0000 - SC_BOND= 3.6355 SC_ANGLE= 2.0832 SC_DIHED = 4.3418 - SC_14NB= 0.7156 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 415000 TIME(PS) = 850.000 TEMP(K) = 295.80 PRESS = 0.0 - Etot = -15472.4160 EKtot = 3491.2932 EPtot = -18963.7092 - BOND = 30.7623 ANGLE = 19.1488 DIHED = 19.9415 - 1-4 NB = 14.0863 1-4 EEL = -643.0738 VDWAALS = 2830.6523 - EELEC = -21235.2266 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59780.6862 - Density = 0.9930 - DV/DL = -16.2159 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 415000 TIME(PS) = 850.000 TEMP(K) = 295.62 PRESS = 0.0 - Etot = -15468.4013 EKtot = 3495.3079 EPtot = -18963.7092 - BOND = 30.7623 ANGLE = 19.1488 DIHED = 19.9415 - 1-4 NB = 14.0863 1-4 EEL = -643.0738 VDWAALS = 2830.6523 - EELEC = -21235.2266 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59780.6862 - Density = 0.9942 - DV/DL = -16.2159 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 199.10 - SC_Etot= 4.1543 SC_EKtot= 4.1543 SC_EPtot = 0.0000 - SC_BOND= 0.5027 SC_ANGLE= 5.2541 SC_DIHED = 3.0962 - SC_14NB= 0.3578 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 416000 TIME(PS) = 852.000 TEMP(K) = 302.06 PRESS = 0.0 - Etot = -15339.4147 EKtot = 3565.1887 EPtot = -18904.6035 - BOND = 29.4739 ANGLE = 19.8679 DIHED = 20.3009 - 1-4 NB = 14.6344 1-4 EEL = -644.4121 VDWAALS = 2722.0156 - EELEC = -21066.4842 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59945.5753 - Density = 0.9902 - DV/DL = -24.9005 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 416000 TIME(PS) = 852.000 TEMP(K) = 301.91 PRESS = 0.0 - Etot = -15334.8610 EKtot = 3569.7424 EPtot = -18904.6035 - BOND = 29.4739 ANGLE = 19.8679 DIHED = 20.3009 - 1-4 NB = 14.6344 1-4 EEL = -644.4121 VDWAALS = 2722.0156 - EELEC = -21066.4842 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59945.5753 - Density = 0.9914 - DV/DL = -24.9005 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 241.60 - SC_Etot= 5.0411 SC_EKtot= 5.0411 SC_EPtot = 0.0000 - SC_BOND= 1.4373 SC_ANGLE= 1.9466 SC_DIHED = 3.5884 - SC_14NB= 0.4381 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 417000 TIME(PS) = 854.000 TEMP(K) = 299.32 PRESS = 0.0 - Etot = -15449.1078 EKtot = 3532.8298 EPtot = -18981.9376 - BOND = 26.9944 ANGLE = 16.3214 DIHED = 25.8587 - 1-4 NB = 12.9223 1-4 EEL = -634.2943 VDWAALS = 2862.7084 - EELEC = -21292.4486 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59518.9675 - Density = 0.9973 - DV/DL = -22.6010 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 417000 TIME(PS) = 854.000 TEMP(K) = 299.36 PRESS = 0.0 - Etot = -15442.3432 EKtot = 3539.5945 EPtot = -18981.9376 - BOND = 26.9944 ANGLE = 16.3214 DIHED = 25.8587 - 1-4 NB = 12.9223 1-4 EEL = -634.2943 VDWAALS = 2862.7084 - EELEC = -21292.4486 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59518.9675 - Density = 0.9986 - DV/DL = -22.6010 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 397.89 - SC_Etot= 8.3022 SC_EKtot= 8.3022 SC_EPtot = 0.0000 - SC_BOND= 1.0688 SC_ANGLE= 3.6276 SC_DIHED = 3.1317 - SC_14NB= 0.5654 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 418000 TIME(PS) = 856.000 TEMP(K) = 297.49 PRESS = 0.0 - Etot = -15508.5798 EKtot = 3511.2268 EPtot = -19019.8066 - BOND = 32.9128 ANGLE = 17.9054 DIHED = 17.7197 - 1-4 NB = 19.1919 1-4 EEL = -643.1861 VDWAALS = 2844.7302 - EELEC = -21309.0805 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59860.5068 - Density = 0.9916 - DV/DL = -10.1594 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 418000 TIME(PS) = 856.000 TEMP(K) = 297.54 PRESS = 0.0 - Etot = -15501.7604 EKtot = 3518.0461 EPtot = -19019.8066 - BOND = 32.9128 ANGLE = 17.9054 DIHED = 17.7197 - 1-4 NB = 19.1919 1-4 EEL = -643.1861 VDWAALS = 2844.7302 - EELEC = -21309.0805 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59860.5068 - Density = 0.9929 - DV/DL = -10.1594 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 336.26 - SC_Etot= 7.0161 SC_EKtot= 7.0161 SC_EPtot = 0.0000 - SC_BOND= 3.1854 SC_ANGLE= 1.9481 SC_DIHED = 3.3014 - SC_14NB= 0.4261 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 419000 TIME(PS) = 858.000 TEMP(K) = 303.57 PRESS = 0.0 - Etot = -15606.2105 EKtot = 3583.0601 EPtot = -19189.2705 - BOND = 30.3904 ANGLE = 19.2178 DIHED = 15.9245 - 1-4 NB = 15.0480 1-4 EEL = -638.9861 VDWAALS = 2916.3291 - EELEC = -21547.1941 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59859.5346 - Density = 0.9916 - DV/DL = -7.8418 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 419000 TIME(PS) = 858.000 TEMP(K) = 303.53 PRESS = 0.0 - Etot = -15600.4448 EKtot = 3588.8257 EPtot = -19189.2705 - BOND = 30.3904 ANGLE = 19.2178 DIHED = 15.9245 - 1-4 NB = 15.0480 1-4 EEL = -638.9861 VDWAALS = 2916.3291 - EELEC = -21547.1941 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59859.5346 - Density = 0.9929 - DV/DL = -7.8418 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 295.07 - SC_Etot= 6.1568 SC_EKtot= 6.1568 SC_EPtot = 0.0000 - SC_BOND= 1.3312 SC_ANGLE= 3.0597 SC_DIHED = 5.7343 - SC_14NB= 1.6044 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 -34.05965 - -| TI region 1 - - - NSTEP = 420000 TIME(PS) = 860.000 TEMP(K) = 293.42 PRESS = 0.0 - Etot = -15622.0104 EKtot = 3463.1663 EPtot = -19085.1766 - BOND = 28.2660 ANGLE = 16.4127 DIHED = 17.7893 - 1-4 NB = 15.9898 1-4 EEL = -644.0374 VDWAALS = 2855.8200 - EELEC = -21375.4170 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59654.3067 - Density = 0.9951 - DV/DL = -20.0547 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 420000 TIME(PS) = 860.000 TEMP(K) = 293.25 PRESS = 0.0 - Etot = -15617.8124 EKtot = 3467.3643 EPtot = -19085.1766 - BOND = 28.2660 ANGLE = 16.4127 DIHED = 17.7893 - 1-4 NB = 15.9898 1-4 EEL = -644.0374 VDWAALS = 2855.8200 - EELEC = -21375.4170 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59654.3067 - Density = 0.9963 - DV/DL = -20.0547 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 372.73 - SC_Etot= 7.7772 SC_EKtot= 7.7772 SC_EPtot = 0.0000 - SC_BOND= 3.5955 SC_ANGLE= 2.4249 SC_DIHED = 7.8039 - SC_14NB= 0.2605 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 421000 TIME(PS) = 862.000 TEMP(K) = 297.00 PRESS = 0.0 - Etot = -15599.6956 EKtot = 3505.4961 EPtot = -19105.1917 - BOND = 28.3817 ANGLE = 25.3542 DIHED = 19.2607 - 1-4 NB = 16.7643 1-4 EEL = -651.6611 VDWAALS = 2843.9800 - EELEC = -21387.2715 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59913.3801 - Density = 0.9908 - DV/DL = -31.7592 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 421000 TIME(PS) = 862.000 TEMP(K) = 296.93 PRESS = 0.0 - Etot = -15594.3270 EKtot = 3510.8647 EPtot = -19105.1917 - BOND = 28.3817 ANGLE = 25.3542 DIHED = 19.2607 - 1-4 NB = 16.7643 1-4 EEL = -651.6611 VDWAALS = 2843.9800 - EELEC = -21387.2715 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59913.3801 - Density = 0.9920 - DV/DL = -31.7592 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 278.51 - SC_Etot= 5.8112 SC_EKtot= 5.8112 SC_EPtot = 0.0000 - SC_BOND= 2.0735 SC_ANGLE= 3.4377 SC_DIHED = 4.2515 - SC_14NB= 0.8616 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 422000 TIME(PS) = 864.000 TEMP(K) = 298.26 PRESS = 0.0 - Etot = -15432.5955 EKtot = 3520.2927 EPtot = -18952.8882 - BOND = 30.2602 ANGLE = 20.7711 DIHED = 16.6301 - 1-4 NB = 16.1297 1-4 EEL = -643.7639 VDWAALS = 2890.5108 - EELEC = -21283.4262 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60044.6173 - Density = 0.9886 - DV/DL = -25.0663 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 422000 TIME(PS) = 864.000 TEMP(K) = 298.21 PRESS = 0.0 - Etot = -15426.9734 EKtot = 3525.9148 EPtot = -18952.8882 - BOND = 30.2602 ANGLE = 20.7711 DIHED = 16.6301 - 1-4 NB = 16.1297 1-4 EEL = -643.7639 VDWAALS = 2890.5108 - EELEC = -21283.4262 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60044.6173 - Density = 0.9898 - DV/DL = -25.0663 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 308.16 - SC_Etot= 6.4299 SC_EKtot= 6.4299 SC_EPtot = 0.0000 - SC_BOND= 0.7795 SC_ANGLE= 4.5604 SC_DIHED = 2.8259 - SC_14NB= 0.3171 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 423000 TIME(PS) = 866.000 TEMP(K) = 300.91 PRESS = 0.0 - Etot = -15465.5502 EKtot = 3551.6511 EPtot = -19017.2013 - BOND = 27.7283 ANGLE = 14.8749 DIHED = 15.8541 - 1-4 NB = 15.8029 1-4 EEL = -640.3470 VDWAALS = 2859.7718 - EELEC = -21310.8863 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60173.9053 - Density = 0.9865 - DV/DL = -12.3961 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 423000 TIME(PS) = 866.000 TEMP(K) = 301.05 PRESS = 0.0 - Etot = -15457.6388 EKtot = 3559.5625 EPtot = -19017.2013 - BOND = 27.7283 ANGLE = 14.8749 DIHED = 15.8541 - 1-4 NB = 15.8029 1-4 EEL = -640.3470 VDWAALS = 2859.7718 - EELEC = -21310.8863 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60173.9053 - Density = 0.9877 - DV/DL = -12.3961 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 381.89 - SC_Etot= 7.9684 SC_EKtot= 7.9684 SC_EPtot = 0.0000 - SC_BOND= 6.7016 SC_ANGLE= 2.7721 SC_DIHED = 4.0501 - SC_14NB= 0.1640 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 424000 TIME(PS) = 868.000 TEMP(K) = 295.71 PRESS = 0.0 - Etot = -15651.2680 EKtot = 3490.1904 EPtot = -19141.4585 - BOND = 27.5462 ANGLE = 18.7908 DIHED = 19.4629 - 1-4 NB = 14.8070 1-4 EEL = -634.4892 VDWAALS = 2792.2250 - EELEC = -21379.8011 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59893.0271 - Density = 0.9911 - DV/DL = -13.4179 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 424000 TIME(PS) = 868.000 TEMP(K) = 295.92 PRESS = 0.0 - Etot = -15642.5520 EKtot = 3498.9065 EPtot = -19141.4585 - BOND = 27.5462 ANGLE = 18.7908 DIHED = 19.4629 - 1-4 NB = 14.8070 1-4 EEL = -634.4892 VDWAALS = 2792.2250 - EELEC = -21379.8011 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59893.0271 - Density = 0.9923 - DV/DL = -13.4179 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 429.20 - SC_Etot= 8.9555 SC_EKtot= 8.9555 SC_EPtot = 0.0000 - SC_BOND= 3.9991 SC_ANGLE= 7.6093 SC_DIHED = 3.9527 - SC_14NB= 0.5570 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 425000 TIME(PS) = 870.000 TEMP(K) = 294.84 PRESS = 0.0 - Etot = -15686.4875 EKtot = 3480.0076 EPtot = -19166.4951 - BOND = 35.5717 ANGLE = 15.5178 DIHED = 18.6212 - 1-4 NB = 14.9630 1-4 EEL = -643.0441 VDWAALS = 2782.5064 - EELEC = -21390.6312 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59891.2556 - Density = 0.9911 - DV/DL = -10.1216 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 425000 TIME(PS) = 870.000 TEMP(K) = 294.93 PRESS = 0.0 - Etot = -15679.3432 EKtot = 3487.1519 EPtot = -19166.4951 - BOND = 35.5717 ANGLE = 15.5178 DIHED = 18.6212 - 1-4 NB = 14.9630 1-4 EEL = -643.0441 VDWAALS = 2782.5064 - EELEC = -21390.6312 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59891.2556 - Density = 0.9923 - DV/DL = -10.1216 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 408.44 - SC_Etot= 8.5223 SC_EKtot= 8.5223 SC_EPtot = 0.0000 - SC_BOND= 1.8451 SC_ANGLE= 2.1204 SC_DIHED = 4.2975 - SC_14NB= 0.5795 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 426000 TIME(PS) = 872.000 TEMP(K) = 293.68 PRESS = 0.0 - Etot = -15585.8190 EKtot = 3466.2422 EPtot = -19052.0612 - BOND = 26.6286 ANGLE = 24.1178 DIHED = 14.9901 - 1-4 NB = 15.5762 1-4 EEL = -645.5453 VDWAALS = 2828.9526 - EELEC = -21316.7812 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60019.5998 - Density = 0.9890 - DV/DL = -24.4196 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 426000 TIME(PS) = 872.000 TEMP(K) = 293.50 PRESS = 0.0 - Etot = -15581.7531 EKtot = 3470.3081 EPtot = -19052.0612 - BOND = 26.6286 ANGLE = 24.1178 DIHED = 14.9901 - 1-4 NB = 15.5762 1-4 EEL = -645.5453 VDWAALS = 2828.9526 - EELEC = -21316.7812 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60019.5998 - Density = 0.9902 - DV/DL = -24.4196 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 273.09 - SC_Etot= 5.6981 SC_EKtot= 5.6981 SC_EPtot = 0.0000 - SC_BOND= 1.4992 SC_ANGLE= 4.7189 SC_DIHED = 3.8045 - SC_14NB= 0.6633 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 427000 TIME(PS) = 874.000 TEMP(K) = 295.82 PRESS = 0.0 - Etot = -15525.5677 EKtot = 3491.5234 EPtot = -19017.0911 - BOND = 32.6820 ANGLE = 16.8219 DIHED = 13.4819 - 1-4 NB = 15.5734 1-4 EEL = -650.3958 VDWAALS = 2777.7410 - EELEC = -21222.9954 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59888.0767 - Density = 0.9912 - DV/DL = -11.0330 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 427000 TIME(PS) = 874.000 TEMP(K) = 295.68 PRESS = 0.0 - Etot = -15521.0218 EKtot = 3496.0693 EPtot = -19017.0911 - BOND = 32.6820 ANGLE = 16.8219 DIHED = 13.4819 - 1-4 NB = 15.5734 1-4 EEL = -650.3958 VDWAALS = 2777.7410 - EELEC = -21222.9954 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59888.0767 - Density = 0.9924 - DV/DL = -11.0330 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 264.87 - SC_Etot= 5.5267 SC_EKtot= 5.5267 SC_EPtot = 0.0000 - SC_BOND= 2.2696 SC_ANGLE= 2.6148 SC_DIHED = 3.2766 - SC_14NB= 1.0141 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 428000 TIME(PS) = 876.000 TEMP(K) = 299.74 PRESS = 0.0 - Etot = -15541.9473 EKtot = 3537.7500 EPtot = -19079.6973 - BOND = 21.6052 ANGLE = 27.5481 DIHED = 17.6366 - 1-4 NB = 14.4924 1-4 EEL = -640.2830 VDWAALS = 2840.6619 - EELEC = -21361.3584 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60061.9484 - Density = 0.9883 - DV/DL = -23.8334 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 428000 TIME(PS) = 876.000 TEMP(K) = 299.56 PRESS = 0.0 - Etot = -15537.7933 EKtot = 3541.9041 EPtot = -19079.6973 - BOND = 21.6052 ANGLE = 27.5481 DIHED = 17.6366 - 1-4 NB = 14.4924 1-4 EEL = -640.2830 VDWAALS = 2840.6619 - EELEC = -21361.3584 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60061.9484 - Density = 0.9895 - DV/DL = -23.8334 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 240.94 - SC_Etot= 5.0272 SC_EKtot= 5.0272 SC_EPtot = 0.0000 - SC_BOND= 1.6185 SC_ANGLE= 3.1680 SC_DIHED = 4.4816 - SC_14NB= 0.5085 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 429000 TIME(PS) = 878.000 TEMP(K) = 302.80 PRESS = 0.0 - Etot = -15429.8021 EKtot = 3573.8950 EPtot = -19003.6971 - BOND = 35.5523 ANGLE = 15.8775 DIHED = 19.8775 - 1-4 NB = 13.6127 1-4 EEL = -644.3592 VDWAALS = 2818.2129 - EELEC = -21262.4708 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60339.4142 - Density = 0.9838 - DV/DL = -14.1114 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 429000 TIME(PS) = 878.000 TEMP(K) = 302.59 PRESS = 0.0 - Etot = -15425.8821 EKtot = 3577.8149 EPtot = -19003.6971 - BOND = 35.5523 ANGLE = 15.8775 DIHED = 19.8775 - 1-4 NB = 13.6127 1-4 EEL = -644.3592 VDWAALS = 2818.2129 - EELEC = -21262.4708 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60339.4142 - Density = 0.9850 - DV/DL = -14.1114 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 217.97 - SC_Etot= 4.5480 SC_EKtot= 4.5480 SC_EPtot = 0.0000 - SC_BOND= 1.1650 SC_ANGLE= 1.7414 SC_DIHED = 3.4078 - SC_14NB= 0.4571 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 -34.14321 - -| TI region 1 - - - NSTEP = 430000 TIME(PS) = 880.000 TEMP(K) = 300.26 PRESS = 0.0 - Etot = -15550.1743 EKtot = 3544.0037 EPtot = -19094.1780 - BOND = 27.5528 ANGLE = 22.4328 DIHED = 14.2407 - 1-4 NB = 13.4103 1-4 EEL = -633.0266 VDWAALS = 2880.7413 - EELEC = -21419.5294 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60094.4553 - Density = 0.9878 - DV/DL = -17.7608 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 430000 TIME(PS) = 880.000 TEMP(K) = 299.93 PRESS = 0.0 - Etot = -15547.8609 EKtot = 3546.3171 EPtot = -19094.1780 - BOND = 27.5528 ANGLE = 22.4328 DIHED = 14.2407 - 1-4 NB = 13.4103 1-4 EEL = -633.0266 VDWAALS = 2880.7413 - EELEC = -21419.5294 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60094.4553 - Density = 0.9890 - DV/DL = -17.7608 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 196.16 - SC_Etot= 4.0929 SC_EKtot= 4.0929 SC_EPtot = 0.0000 - SC_BOND= 3.9055 SC_ANGLE= 3.3465 SC_DIHED = 3.3756 - SC_14NB= 0.8771 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 431000 TIME(PS) = 882.000 TEMP(K) = 298.28 PRESS = 0.0 - Etot = -15548.6674 EKtot = 3520.5251 EPtot = -19069.1925 - BOND = 27.0701 ANGLE = 17.2926 DIHED = 13.0104 - 1-4 NB = 16.5759 1-4 EEL = -637.6872 VDWAALS = 2743.2126 - EELEC = -21248.6669 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60329.5465 - Density = 0.9839 - DV/DL = -18.7749 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 431000 TIME(PS) = 882.000 TEMP(K) = 297.96 PRESS = 0.0 - Etot = -15546.1993 EKtot = 3522.9932 EPtot = -19069.1925 - BOND = 27.0701 ANGLE = 17.2926 DIHED = 13.0104 - 1-4 NB = 16.5759 1-4 EEL = -637.6872 VDWAALS = 2743.2126 - EELEC = -21248.6669 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60329.5465 - Density = 0.9851 - DV/DL = -18.7749 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 129.78 - SC_Etot= 2.7079 SC_EKtot= 2.7079 SC_EPtot = 0.0000 - SC_BOND= 1.9025 SC_ANGLE= 1.5360 SC_DIHED = 3.5257 - SC_14NB= 0.5131 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 432000 TIME(PS) = 884.000 TEMP(K) = 303.44 PRESS = 0.0 - Etot = -15297.4033 EKtot = 3581.5254 EPtot = -18878.9287 - BOND = 35.4942 ANGLE = 17.7391 DIHED = 18.9141 - 1-4 NB = 16.2104 1-4 EEL = -645.6382 VDWAALS = 2784.4694 - EELEC = -21106.1177 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60777.9274 - Density = 0.9767 - DV/DL = -4.5197 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 432000 TIME(PS) = 884.000 TEMP(K) = 303.20 PRESS = 0.0 - Etot = -15293.9312 EKtot = 3584.9976 EPtot = -18878.9287 - BOND = 35.4942 ANGLE = 17.7391 DIHED = 18.9141 - 1-4 NB = 16.2104 1-4 EEL = -645.6382 VDWAALS = 2784.4694 - EELEC = -21106.1177 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60777.9274 - Density = 0.9779 - DV/DL = -4.5197 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 312.78 - SC_Etot= 6.5263 SC_EKtot= 6.5263 SC_EPtot = 0.0000 - SC_BOND= 2.6013 SC_ANGLE= 2.6958 SC_DIHED = 2.8022 - SC_14NB= 0.7521 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 433000 TIME(PS) = 886.000 TEMP(K) = 300.05 PRESS = 0.0 - Etot = -15468.1479 EKtot = 3541.4368 EPtot = -19009.5847 - BOND = 26.1047 ANGLE = 21.0177 DIHED = 15.5611 - 1-4 NB = 16.5741 1-4 EEL = -644.7117 VDWAALS = 2760.9554 - EELEC = -21205.0860 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59797.6401 - Density = 0.9927 - DV/DL = -6.5239 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 433000 TIME(PS) = 886.000 TEMP(K) = 299.91 PRESS = 0.0 - Etot = -15463.5386 EKtot = 3546.0461 EPtot = -19009.5847 - BOND = 26.1047 ANGLE = 21.0177 DIHED = 15.5611 - 1-4 NB = 16.5741 1-4 EEL = -644.7117 VDWAALS = 2760.9554 - EELEC = -21205.0860 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59797.6401 - Density = 0.9939 - DV/DL = -6.5239 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 223.07 - SC_Etot= 4.6545 SC_EKtot= 4.6545 SC_EPtot = 0.0000 - SC_BOND= 2.4355 SC_ANGLE= 2.7810 SC_DIHED = 3.4226 - SC_14NB= 0.1938 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 434000 TIME(PS) = 888.000 TEMP(K) = 298.69 PRESS = 0.0 - Etot = -15575.0873 EKtot = 3525.3928 EPtot = -19100.4801 - BOND = 24.5358 ANGLE = 14.5784 DIHED = 26.0957 - 1-4 NB = 15.0968 1-4 EEL = -644.5056 VDWAALS = 2758.5669 - EELEC = -21294.8481 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59740.7417 - Density = 0.9936 - DV/DL = -23.0950 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 434000 TIME(PS) = 888.000 TEMP(K) = 298.76 PRESS = 0.0 - Etot = -15568.0326 EKtot = 3532.4475 EPtot = -19100.4801 - BOND = 24.5358 ANGLE = 14.5784 DIHED = 26.0957 - 1-4 NB = 15.0968 1-4 EEL = -644.5056 VDWAALS = 2758.5669 - EELEC = -21294.8481 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59740.7417 - Density = 0.9948 - DV/DL = -23.0950 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 422.57 - SC_Etot= 8.8172 SC_EKtot= 8.8172 SC_EPtot = 0.0000 - SC_BOND= 3.4220 SC_ANGLE= 1.1741 SC_DIHED = 5.1687 - SC_14NB= 0.4199 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 435000 TIME(PS) = 890.000 TEMP(K) = 296.64 PRESS = 0.0 - Etot = -15520.0737 EKtot = 3501.1777 EPtot = -19021.2515 - BOND = 25.1159 ANGLE = 16.3365 DIHED = 19.2803 - 1-4 NB = 14.8799 1-4 EEL = -640.4990 VDWAALS = 2780.1186 - EELEC = -21236.4838 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59243.5046 - Density = 1.0020 - DV/DL = -25.5929 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 435000 TIME(PS) = 890.000 TEMP(K) = 296.60 PRESS = 0.0 - Etot = -15514.3364 EKtot = 3506.9150 EPtot = -19021.2515 - BOND = 25.1159 ANGLE = 16.3365 DIHED = 19.2803 - 1-4 NB = 14.8799 1-4 EEL = -640.4990 VDWAALS = 2780.1186 - EELEC = -21236.4838 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59243.5046 - Density = 1.0032 - DV/DL = -25.5929 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 326.94 - SC_Etot= 6.8218 SC_EKtot= 6.8218 SC_EPtot = 0.0000 - SC_BOND= 2.3008 SC_ANGLE= 3.2084 SC_DIHED = 3.2352 - SC_14NB= 0.5276 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 436000 TIME(PS) = 892.000 TEMP(K) = 305.08 PRESS = 0.0 - Etot = -15478.1054 EKtot = 3600.7959 EPtot = -19078.9013 - BOND = 29.3808 ANGLE = 21.1395 DIHED = 15.5364 - 1-4 NB = 15.2579 1-4 EEL = -643.5616 VDWAALS = 2830.1331 - EELEC = -21346.7875 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59713.1379 - Density = 0.9941 - DV/DL = 5.9009 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 436000 TIME(PS) = 892.000 TEMP(K) = 305.13 PRESS = 0.0 - Etot = -15471.0605 EKtot = 3607.8408 EPtot = -19078.9013 - BOND = 29.3808 ANGLE = 21.1395 DIHED = 15.5364 - 1-4 NB = 15.2579 1-4 EEL = -643.5616 VDWAALS = 2830.1331 - EELEC = -21346.7875 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59713.1379 - Density = 0.9953 - DV/DL = 5.9009 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 351.87 - SC_Etot= 7.3419 SC_EKtot= 7.3419 SC_EPtot = 0.0000 - SC_BOND= 1.0223 SC_ANGLE= 5.9313 SC_DIHED = 3.3930 - SC_14NB= 0.5185 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 437000 TIME(PS) = 894.000 TEMP(K) = 294.21 PRESS = 0.0 - Etot = -15532.4817 EKtot = 3472.5386 EPtot = -19005.0202 - BOND = 27.2543 ANGLE = 25.6555 DIHED = 16.1508 - 1-4 NB = 12.5396 1-4 EEL = -641.5173 VDWAALS = 2728.4480 - EELEC = -21173.5510 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60209.0561 - Density = 0.9859 - DV/DL = -8.9696 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 437000 TIME(PS) = 894.000 TEMP(K) = 294.21 PRESS = 0.0 - Etot = -15526.3601 EKtot = 3478.6602 EPtot = -19005.0202 - BOND = 27.2543 ANGLE = 25.6555 DIHED = 16.1508 - 1-4 NB = 12.5396 1-4 EEL = -641.5173 VDWAALS = 2728.4480 - EELEC = -21173.5510 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60209.0561 - Density = 0.9871 - DV/DL = -8.9696 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 314.96 - SC_Etot= 6.5718 SC_EKtot= 6.5718 SC_EPtot = 0.0000 - SC_BOND= 7.2737 SC_ANGLE= 2.9659 SC_DIHED = 3.5656 - SC_14NB= 0.5631 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 438000 TIME(PS) = 896.000 TEMP(K) = 300.63 PRESS = 0.0 - Etot = -15407.4778 EKtot = 3548.3555 EPtot = -18955.8332 - BOND = 22.6178 ANGLE = 20.4872 DIHED = 17.0915 - 1-4 NB = 13.5256 1-4 EEL = -636.2060 VDWAALS = 2835.8192 - EELEC = -21229.1685 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60351.4308 - Density = 0.9836 - DV/DL = -9.5849 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 438000 TIME(PS) = 896.000 TEMP(K) = 300.41 PRESS = 0.0 - Etot = -15403.8259 EKtot = 3552.0073 EPtot = -18955.8332 - BOND = 22.6178 ANGLE = 20.4872 DIHED = 17.0915 - 1-4 NB = 13.5256 1-4 EEL = -636.2060 VDWAALS = 2835.8192 - EELEC = -21229.1685 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60351.4308 - Density = 0.9848 - DV/DL = -9.5849 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 186.15 - SC_Etot= 3.8840 SC_EKtot= 3.8840 SC_EPtot = 0.0000 - SC_BOND= 1.6120 SC_ANGLE= 2.2210 SC_DIHED = 3.6038 - SC_14NB= 0.3768 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 439000 TIME(PS) = 898.000 TEMP(K) = 294.47 PRESS = 0.0 - Etot = -15501.9964 EKtot = 3475.5857 EPtot = -18977.5821 - BOND = 20.4314 ANGLE = 22.1287 DIHED = 16.7169 - 1-4 NB = 15.8626 1-4 EEL = -635.4773 VDWAALS = 2683.1797 - EELEC = -21100.4241 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59881.9246 - Density = 0.9913 - DV/DL = -28.8649 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 439000 TIME(PS) = 898.000 TEMP(K) = 294.52 PRESS = 0.0 - Etot = -15495.2174 EKtot = 3482.3647 EPtot = -18977.5821 - BOND = 20.4314 ANGLE = 22.1287 DIHED = 16.7169 - 1-4 NB = 15.8626 1-4 EEL = -635.4773 VDWAALS = 2683.1797 - EELEC = -21100.4241 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59881.9246 - Density = 0.9925 - DV/DL = -28.8649 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 363.00 - SC_Etot= 7.5743 SC_EKtot= 7.5743 SC_EPtot = 0.0000 - SC_BOND= 1.7926 SC_ANGLE= 2.9368 SC_DIHED = 3.8091 - SC_14NB= 0.3474 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 -34.11646 - -| TI region 1 - - - NSTEP = 440000 TIME(PS) = 900.000 TEMP(K) = 295.70 PRESS = 0.0 - Etot = -15542.8947 EKtot = 3490.0859 EPtot = -19032.9806 - BOND = 33.3263 ANGLE = 19.1251 DIHED = 17.0412 - 1-4 NB = 18.1469 1-4 EEL = -645.6814 VDWAALS = 2678.8792 - EELEC = -21153.8180 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59953.3229 - Density = 0.9901 - DV/DL = -20.3571 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 440000 TIME(PS) = 900.000 TEMP(K) = 295.72 PRESS = 0.0 - Etot = -15536.4245 EKtot = 3496.5562 EPtot = -19032.9806 - BOND = 33.3263 ANGLE = 19.1251 DIHED = 17.0412 - 1-4 NB = 18.1469 1-4 EEL = -645.6814 VDWAALS = 2678.8792 - EELEC = -21153.8180 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59953.3229 - Density = 0.9913 - DV/DL = -20.3571 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 322.87 - SC_Etot= 6.7368 SC_EKtot= 6.7368 SC_EPtot = 0.0000 - SC_BOND= 3.8583 SC_ANGLE= 4.9581 SC_DIHED = 4.9501 - SC_14NB= 0.3626 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 441000 TIME(PS) = 902.000 TEMP(K) = 296.97 PRESS = 0.0 - Etot = -15595.2401 EKtot = 3505.1113 EPtot = -19100.3514 - BOND = 29.8181 ANGLE = 21.0302 DIHED = 17.0999 - 1-4 NB = 16.7171 1-4 EEL = -640.8063 VDWAALS = 2786.6944 - EELEC = -21330.9049 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59303.3812 - Density = 1.0009 - DV/DL = -32.2800 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 441000 TIME(PS) = 902.000 TEMP(K) = 296.96 PRESS = 0.0 - Etot = -15589.1744 EKtot = 3511.1770 EPtot = -19100.3514 - BOND = 29.8181 ANGLE = 21.0302 DIHED = 17.0999 - 1-4 NB = 16.7171 1-4 EEL = -640.8063 VDWAALS = 2786.6944 - EELEC = -21330.9049 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59303.3812 - Density = 1.0022 - DV/DL = -32.2800 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 377.67 - SC_Etot= 7.8802 SC_EKtot= 7.8802 SC_EPtot = 0.0000 - SC_BOND= 1.8867 SC_ANGLE= 5.8150 SC_DIHED = 4.8403 - SC_14NB= 0.2106 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 442000 TIME(PS) = 904.000 TEMP(K) = 295.77 PRESS = 0.0 - Etot = -15464.2349 EKtot = 3490.9001 EPtot = -18955.1350 - BOND = 26.5836 ANGLE = 21.9712 DIHED = 15.1324 - 1-4 NB = 14.5005 1-4 EEL = -628.9818 VDWAALS = 2809.5130 - EELEC = -21213.8541 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59877.2038 - Density = 0.9914 - DV/DL = -22.1231 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 442000 TIME(PS) = 904.000 TEMP(K) = 295.71 PRESS = 0.0 - Etot = -15458.6721 EKtot = 3496.4629 EPtot = -18955.1350 - BOND = 26.5836 ANGLE = 21.9712 DIHED = 15.1324 - 1-4 NB = 14.5005 1-4 EEL = -628.9818 VDWAALS = 2809.5130 - EELEC = -21213.8541 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59877.2038 - Density = 0.9926 - DV/DL = -22.1231 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 347.10 - SC_Etot= 7.2423 SC_EKtot= 7.2423 SC_EPtot = 0.0000 - SC_BOND= 3.5960 SC_ANGLE= 2.4123 SC_DIHED = 3.9684 - SC_14NB= 1.1607 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 443000 TIME(PS) = 906.000 TEMP(K) = 299.59 PRESS = 0.0 - Etot = -15534.4493 EKtot = 3536.0120 EPtot = -19070.4613 - BOND = 28.4007 ANGLE = 17.2946 DIHED = 17.7981 - 1-4 NB = 14.3647 1-4 EEL = -640.2463 VDWAALS = 2796.3402 - EELEC = -21304.4132 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60084.2540 - Density = 0.9879 - DV/DL = -14.1706 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 443000 TIME(PS) = 906.000 TEMP(K) = 299.24 PRESS = 0.0 - Etot = -15532.3179 EKtot = 3538.1433 EPtot = -19070.4613 - BOND = 28.4007 ANGLE = 17.2946 DIHED = 17.7981 - 1-4 NB = 14.3647 1-4 EEL = -640.2463 VDWAALS = 2796.3402 - EELEC = -21304.4132 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60084.2540 - Density = 0.9892 - DV/DL = -14.1706 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 206.65 - SC_Etot= 4.3119 SC_EKtot= 4.3119 SC_EPtot = 0.0000 - SC_BOND= 2.2297 SC_ANGLE= 2.1529 SC_DIHED = 2.8914 - SC_14NB= 0.3004 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 444000 TIME(PS) = 908.000 TEMP(K) = 293.95 PRESS = 0.0 - Etot = -15578.4744 EKtot = 3469.4839 EPtot = -19047.9583 - BOND = 22.1268 ANGLE = 25.4323 DIHED = 22.2748 - 1-4 NB = 16.0066 1-4 EEL = -642.9006 VDWAALS = 2804.4226 - EELEC = -21295.3208 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59290.3829 - Density = 1.0012 - DV/DL = -21.6316 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 444000 TIME(PS) = 908.000 TEMP(K) = 294.16 PRESS = 0.0 - Etot = -15569.9070 EKtot = 3478.0513 EPtot = -19047.9583 - BOND = 22.1268 ANGLE = 25.4323 DIHED = 22.2748 - 1-4 NB = 16.0066 1-4 EEL = -642.9006 VDWAALS = 2804.4226 - EELEC = -21295.3208 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59290.3829 - Density = 1.0024 - DV/DL = -21.6316 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 415.73 - SC_Etot= 8.6745 SC_EKtot= 8.6745 SC_EPtot = 0.0000 - SC_BOND= 1.8052 SC_ANGLE= 4.9263 SC_DIHED = 4.2301 - SC_14NB= 0.2816 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 445000 TIME(PS) = 910.000 TEMP(K) = 299.20 PRESS = 0.0 - Etot = -15680.8248 EKtot = 3531.4341 EPtot = -19212.2588 - BOND = 27.2624 ANGLE = 17.7181 DIHED = 13.2915 - 1-4 NB = 13.9058 1-4 EEL = -633.5442 VDWAALS = 2790.3023 - EELEC = -21441.1948 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59672.4048 - Density = 0.9948 - DV/DL = -14.9585 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 445000 TIME(PS) = 910.000 TEMP(K) = 298.90 PRESS = 0.0 - Etot = -15678.0782 EKtot = 3534.1807 EPtot = -19212.2588 - BOND = 27.2624 ANGLE = 17.7181 DIHED = 13.2915 - 1-4 NB = 13.9058 1-4 EEL = -633.5442 VDWAALS = 2790.3023 - EELEC = -21441.1948 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59672.4048 - Density = 0.9960 - DV/DL = -14.9585 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 150.31 - SC_Etot= 3.1363 SC_EKtot= 3.1363 SC_EPtot = 0.0000 - SC_BOND= 2.7594 SC_ANGLE= 6.6438 SC_DIHED = 3.3184 - SC_14NB= 0.1846 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 446000 TIME(PS) = 912.000 TEMP(K) = 301.34 PRESS = 0.0 - Etot = -15587.0248 EKtot = 3556.6736 EPtot = -19143.6984 - BOND = 25.6063 ANGLE = 16.2759 DIHED = 15.2346 - 1-4 NB = 14.1104 1-4 EEL = -639.1076 VDWAALS = 2818.0894 - EELEC = -21393.9073 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59243.6275 - Density = 1.0020 - DV/DL = -23.8122 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 446000 TIME(PS) = 912.000 TEMP(K) = 301.23 PRESS = 0.0 - Etot = -15582.0677 EKtot = 3561.6306 EPtot = -19143.6984 - BOND = 25.6063 ANGLE = 16.2759 DIHED = 15.2346 - 1-4 NB = 14.1104 1-4 EEL = -639.1076 VDWAALS = 2818.0894 - EELEC = -21393.9073 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59243.6275 - Density = 1.0032 - DV/DL = -23.8122 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 278.84 - SC_Etot= 5.8181 SC_EKtot= 5.8181 SC_EPtot = 0.0000 - SC_BOND= 3.4437 SC_ANGLE= 2.4124 SC_DIHED = 3.3562 - SC_14NB= 0.6736 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 447000 TIME(PS) = 914.000 TEMP(K) = 293.68 PRESS = 0.0 - Etot = -15631.4402 EKtot = 3466.2268 EPtot = -19097.6670 - BOND = 29.8913 ANGLE = 26.8175 DIHED = 12.1682 - 1-4 NB = 14.1370 1-4 EEL = -644.3167 VDWAALS = 2692.1111 - EELEC = -21228.4754 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59882.3727 - Density = 0.9913 - DV/DL = -13.0399 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 447000 TIME(PS) = 914.000 TEMP(K) = 293.91 PRESS = 0.0 - Etot = -15622.4780 EKtot = 3475.1890 EPtot = -19097.6670 - BOND = 29.8913 ANGLE = 26.8175 DIHED = 12.1682 - 1-4 NB = 14.1370 1-4 EEL = -644.3167 VDWAALS = 2692.1111 - EELEC = -21228.4754 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59882.3727 - Density = 0.9925 - DV/DL = -13.0399 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 475.27 - SC_Etot= 9.9167 SC_EKtot= 9.9167 SC_EPtot = 0.0000 - SC_BOND= 2.4697 SC_ANGLE= 3.3898 SC_DIHED = 4.2989 - SC_14NB= 0.5627 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 448000 TIME(PS) = 916.000 TEMP(K) = 296.93 PRESS = 0.0 - Etot = -15462.1222 EKtot = 3504.5896 EPtot = -18966.7118 - BOND = 40.3646 ANGLE = 17.6983 DIHED = 16.1335 - 1-4 NB = 13.6812 1-4 EEL = -631.1227 VDWAALS = 2754.6204 - EELEC = -21178.0870 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59911.0040 - Density = 0.9908 - DV/DL = -11.1368 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 448000 TIME(PS) = 916.000 TEMP(K) = 296.73 PRESS = 0.0 - Etot = -15458.2857 EKtot = 3508.4260 EPtot = -18966.7118 - BOND = 40.3646 ANGLE = 17.6983 DIHED = 16.1335 - 1-4 NB = 13.6812 1-4 EEL = -631.1227 VDWAALS = 2754.6204 - EELEC = -21178.0870 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59911.0040 - Density = 0.9920 - DV/DL = -11.1368 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 206.02 - SC_Etot= 4.2986 SC_EKtot= 4.2986 SC_EPtot = 0.0000 - SC_BOND= 8.6764 SC_ANGLE= 3.5038 SC_DIHED = 3.3423 - SC_14NB= 1.0636 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 449000 TIME(PS) = 918.000 TEMP(K) = 297.66 PRESS = 0.0 - Etot = -15512.0156 EKtot = 3513.2749 EPtot = -19025.2905 - BOND = 29.1431 ANGLE = 21.8839 DIHED = 11.1385 - 1-4 NB = 16.7866 1-4 EEL = -637.6935 VDWAALS = 2782.9973 - EELEC = -21249.5465 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59973.1258 - Density = 0.9898 - DV/DL = -20.7798 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 449000 TIME(PS) = 918.000 TEMP(K) = 297.76 PRESS = 0.0 - Etot = -15504.6379 EKtot = 3520.6526 EPtot = -19025.2905 - BOND = 29.1431 ANGLE = 21.8839 DIHED = 11.1385 - 1-4 NB = 16.7866 1-4 EEL = -637.6935 VDWAALS = 2782.9973 - EELEC = -21249.5465 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59973.1258 - Density = 0.9910 - DV/DL = -20.7798 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 373.69 - SC_Etot= 7.7973 SC_EKtot= 7.7973 SC_EPtot = 0.0000 - SC_BOND= 4.9551 SC_ANGLE= 1.7507 SC_DIHED = 6.9736 - SC_14NB= 1.0527 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 298.01 PRESS = 0.0 - Etot = -15534.9373 EKtot = 3517.3970 EPtot = -19052.3343 - BOND = 29.1322 ANGLE = 18.3207 DIHED = 14.2710 - 1-4 NB = 15.9167 1-4 EEL = -639.4307 VDWAALS = 2792.7703 - EELEC = -21283.3146 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60211.4981 - Density = 0.9859 - DV/DL = -32.8960 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 297.94 PRESS = 0.0 - Etot = -15529.5355 EKtot = 3522.7988 EPtot = -19052.3343 - BOND = 29.1322 ANGLE = 18.3207 DIHED = 14.2710 - 1-4 NB = 15.9167 1-4 EEL = -639.4307 VDWAALS = 2792.7703 - EELEC = -21283.3146 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60211.4981 - Density = 0.9871 - DV/DL = -32.8960 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 265.85 - SC_Etot= 5.5471 SC_EKtot= 5.5471 SC_EPtot = 0.0000 - SC_BOND= 3.4300 SC_ANGLE= 4.6758 SC_DIHED = 4.1486 - SC_14NB= 0.6950 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 298.29 PRESS = 0.0 - Etot = -15513.0379 EKtot = 3520.6506 EPtot = -19033.6885 - BOND = 28.5190 ANGLE = 20.0293 DIHED = 17.0092 - 1-4 NB = 15.3233 1-4 EEL = -640.3418 VDWAALS = 2787.0773 - EELEC = -21261.3049 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59881.2285 - Density = 0.9913 - DV/DL = -19.2825 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.98 PRESS = 0.0 - Etot = 87.2514 EKtot = 46.9343 EPtot = 70.0371 - BOND = 3.7803 ANGLE = 3.5530 DIHED = 3.4028 - 1-4 NB = 1.4352 1-4 EEL = 4.2966 VDWAALS = 67.3590 - EELEC = 110.5231 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 304.8637 - Density = 0.0050 - DV/DL = 8.0513 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 298.22 PRESS = 0.0 - Etot = -15507.6197 EKtot = 3526.0688 EPtot = -19033.6885 - BOND = 28.5190 ANGLE = 20.0293 DIHED = 17.0092 - 1-4 NB = 15.3233 1-4 EEL = -640.3418 VDWAALS = 2787.0773 - EELEC = -21261.3049 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59881.2285 - Density = 0.9925 - DV/DL = -19.2825 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 295.86 - SC_Etot= 16.6897 SC_EKtot= 6.1734 SC_EPtot = 10.5164 - SC_BOND= 2.8131 SC_ANGLE= 3.0022 SC_DIHED = 4.2033 - SC_14NB= 0.6037 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.96 PRESS = 0.0 - Etot = 87.0889 EKtot = 46.8416 EPtot = 70.0371 - BOND = 3.7803 ANGLE = 3.5530 DIHED = 3.4028 - 1-4 NB = 1.4352 1-4 EEL = 4.2966 VDWAALS = 67.3590 - EELEC = 110.5231 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 304.8637 - Density = 0.0050 - DV/DL = 8.0513 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 93.14 - SC_Etot= 3.2287 SC_EKtot= 1.9433 SC_EPtot = 2.5118 - SC_BOND= 1.5363 SC_ANGLE= 1.3543 SC_DIHED = 1.0307 - SC_14NB= 0.2952 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.96 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -19.0900 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3369 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -19.0900 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 451000 TIME(PS) = 922.000 TEMP(K) = 294.64 PRESS = 0.0 - Etot = -15595.1547 EKtot = 3477.6191 EPtot = -19072.7738 - BOND = 26.5749 ANGLE = 23.6659 DIHED = 11.0183 - 1-4 NB = 14.2717 1-4 EEL = -643.2043 VDWAALS = 2734.9198 - EELEC = -21240.0202 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60518.4011 - Density = 0.9809 - DV/DL = -34.2857 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 451000 TIME(PS) = 922.000 TEMP(K) = 294.57 PRESS = 0.0 - Etot = -15589.8915 EKtot = 3482.8823 EPtot = -19072.7738 - BOND = 26.5749 ANGLE = 23.6659 DIHED = 11.0183 - 1-4 NB = 14.2717 1-4 EEL = -643.2043 VDWAALS = 2734.9198 - EELEC = -21240.0202 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60518.4011 - Density = 0.9821 - DV/DL = -34.2857 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 286.43 - SC_Etot= 5.9765 SC_EKtot= 5.9765 SC_EPtot = 0.0000 - SC_BOND= 2.5463 SC_ANGLE= 2.1828 SC_DIHED = 3.4310 - SC_14NB= 0.6529 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 452000 TIME(PS) = 924.000 TEMP(K) = 299.89 PRESS = 0.0 - Etot = -15436.2504 EKtot = 3539.6042 EPtot = -18975.8546 - BOND = 29.8652 ANGLE = 20.2852 DIHED = 13.3164 - 1-4 NB = 15.7268 1-4 EEL = -639.9124 VDWAALS = 2681.9957 - EELEC = -21097.1315 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60619.9679 - Density = 0.9792 - DV/DL = -3.5203 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 452000 TIME(PS) = 924.000 TEMP(K) = 299.57 PRESS = 0.0 - Etot = -15433.8183 EKtot = 3542.0364 EPtot = -18975.8546 - BOND = 29.8652 ANGLE = 20.2852 DIHED = 13.3164 - 1-4 NB = 15.7268 1-4 EEL = -639.9124 VDWAALS = 2681.9957 - EELEC = -21097.1315 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60619.9679 - Density = 0.9804 - DV/DL = -3.5203 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 159.84 - SC_Etot= 3.3352 SC_EKtot= 3.3352 SC_EPtot = 0.0000 - SC_BOND= 1.4903 SC_ANGLE= 5.4539 SC_DIHED = 3.9018 - SC_14NB= 0.5702 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 453000 TIME(PS) = 926.000 TEMP(K) = 304.33 PRESS = 0.0 - Etot = -15364.3636 EKtot = 3591.9976 EPtot = -18956.3612 - BOND = 24.8237 ANGLE = 20.5210 DIHED = 12.7594 - 1-4 NB = 14.3363 1-4 EEL = -636.6264 VDWAALS = 2743.0067 - EELEC = -21135.1818 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60491.7441 - Density = 0.9813 - DV/DL = -26.0869 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 453000 TIME(PS) = 926.000 TEMP(K) = 304.30 PRESS = 0.0 - Etot = -15358.3382 EKtot = 3598.0229 EPtot = -18956.3612 - BOND = 24.8237 ANGLE = 20.5210 DIHED = 12.7594 - 1-4 NB = 14.3363 1-4 EEL = -636.6264 VDWAALS = 2743.0067 - EELEC = -21135.1818 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60491.7441 - Density = 0.9825 - DV/DL = -26.0869 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 308.17 - SC_Etot= 6.4302 SC_EKtot= 6.4302 SC_EPtot = 0.0000 - SC_BOND= 4.4658 SC_ANGLE= 1.6437 SC_DIHED = 4.0820 - SC_14NB= 0.8625 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 454000 TIME(PS) = 928.000 TEMP(K) = 303.65 PRESS = 0.0 - Etot = -15501.9541 EKtot = 3583.9624 EPtot = -19085.9165 - BOND = 27.3825 ANGLE = 20.0260 DIHED = 19.4814 - 1-4 NB = 13.6546 1-4 EEL = -637.2378 VDWAALS = 2739.9561 - EELEC = -21269.1793 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60116.9009 - Density = 0.9874 - DV/DL = -17.1287 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 454000 TIME(PS) = 928.000 TEMP(K) = 303.41 PRESS = 0.0 - Etot = -15498.4527 EKtot = 3587.4639 EPtot = -19085.9165 - BOND = 27.3825 ANGLE = 20.0260 DIHED = 19.4814 - 1-4 NB = 13.6546 1-4 EEL = -637.2378 VDWAALS = 2739.9561 - EELEC = -21269.1793 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60116.9009 - Density = 0.9886 - DV/DL = -17.1287 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 214.70 - SC_Etot= 4.4799 SC_EKtot= 4.4799 SC_EPtot = 0.0000 - SC_BOND= 0.2497 SC_ANGLE= 2.7764 SC_DIHED = 3.7930 - SC_14NB= 0.6097 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 455000 TIME(PS) = 930.000 TEMP(K) = 304.53 PRESS = 0.0 - Etot = -15454.3384 EKtot = 3594.3879 EPtot = -19048.7263 - BOND = 34.3762 ANGLE = 14.6813 DIHED = 21.7462 - 1-4 NB = 14.3116 1-4 EEL = -638.7905 VDWAALS = 2771.6399 - EELEC = -21266.6910 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59798.5031 - Density = 0.9927 - DV/DL = -6.7738 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 455000 TIME(PS) = 930.000 TEMP(K) = 304.39 PRESS = 0.0 - Etot = -15449.7136 EKtot = 3599.0127 EPtot = -19048.7263 - BOND = 34.3762 ANGLE = 14.6813 DIHED = 21.7462 - 1-4 NB = 14.3116 1-4 EEL = -638.7905 VDWAALS = 2771.6399 - EELEC = -21266.6910 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59798.5031 - Density = 0.9939 - DV/DL = -6.7738 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 243.93 - SC_Etot= 5.0897 SC_EKtot= 5.0897 SC_EPtot = 0.0000 - SC_BOND= 1.5716 SC_ANGLE= 1.1382 SC_DIHED = 4.1553 - SC_14NB= 0.6314 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 456000 TIME(PS) = 932.000 TEMP(K) = 295.97 PRESS = 0.0 - Etot = -15448.1394 EKtot = 3493.3562 EPtot = -18941.4956 - BOND = 35.8373 ANGLE = 19.6269 DIHED = 18.7338 - 1-4 NB = 13.9354 1-4 EEL = -638.3482 VDWAALS = 2717.5324 - EELEC = -21108.8133 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60104.6134 - Density = 0.9876 - DV/DL = -10.4514 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 456000 TIME(PS) = 932.000 TEMP(K) = 295.95 PRESS = 0.0 - Etot = -15442.2922 EKtot = 3499.2034 EPtot = -18941.4956 - BOND = 35.8373 ANGLE = 19.6269 DIHED = 18.7338 - 1-4 NB = 13.9354 1-4 EEL = -638.3482 VDWAALS = 2717.5324 - EELEC = -21108.8133 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60104.6134 - Density = 0.9888 - DV/DL = -10.4514 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 317.33 - SC_Etot= 6.6212 SC_EKtot= 6.6212 SC_EPtot = 0.0000 - SC_BOND= 1.6686 SC_ANGLE= 3.7255 SC_DIHED = 4.1047 - SC_14NB= 0.8941 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 457000 TIME(PS) = 934.000 TEMP(K) = 305.43 PRESS = 0.0 - Etot = -15440.2254 EKtot = 3604.9636 EPtot = -19045.1890 - BOND = 26.1050 ANGLE = 24.5039 DIHED = 10.2613 - 1-4 NB = 15.2733 1-4 EEL = -638.1571 VDWAALS = 2816.8352 - EELEC = -21300.0105 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59667.5484 - Density = 0.9948 - DV/DL = -29.1772 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 457000 TIME(PS) = 934.000 TEMP(K) = 305.35 PRESS = 0.0 - Etot = -15434.7854 EKtot = 3610.4036 EPtot = -19045.1890 - BOND = 26.1050 ANGLE = 24.5039 DIHED = 10.2613 - 1-4 NB = 15.2733 1-4 EEL = -638.1571 VDWAALS = 2816.8352 - EELEC = -21300.0105 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59667.5484 - Density = 0.9961 - DV/DL = -29.1772 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 289.48 - SC_Etot= 6.0402 SC_EKtot= 6.0402 SC_EPtot = 0.0000 - SC_BOND= 4.9338 SC_ANGLE= 2.0014 SC_DIHED = 3.1206 - SC_14NB= 0.5952 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 458000 TIME(PS) = 936.000 TEMP(K) = 293.85 PRESS = 0.0 - Etot = -15487.7679 EKtot = 3468.2915 EPtot = -18956.0594 - BOND = 25.3704 ANGLE = 17.4145 DIHED = 26.6176 - 1-4 NB = 17.2442 1-4 EEL = -646.7653 VDWAALS = 2770.7925 - EELEC = -21166.7334 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59914.6498 - Density = 0.9907 - DV/DL = -18.6152 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 458000 TIME(PS) = 936.000 TEMP(K) = 293.84 PRESS = 0.0 - Etot = -15481.7796 EKtot = 3474.2798 EPtot = -18956.0594 - BOND = 25.3704 ANGLE = 17.4145 DIHED = 26.6176 - 1-4 NB = 17.2442 1-4 EEL = -646.7653 VDWAALS = 2770.7925 - EELEC = -21166.7334 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59914.6498 - Density = 0.9920 - DV/DL = -18.6152 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 294.67 - SC_Etot= 6.1485 SC_EKtot= 6.1485 SC_EPtot = 0.0000 - SC_BOND= 1.6122 SC_ANGLE= 2.6374 SC_DIHED = 6.2716 - SC_14NB= 0.2044 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 459000 TIME(PS) = 938.000 TEMP(K) = 295.52 PRESS = 0.0 - Etot = -15585.8921 EKtot = 3487.9553 EPtot = -19073.8474 - BOND = 30.5259 ANGLE = 17.6621 DIHED = 15.5417 - 1-4 NB = 15.8426 1-4 EEL = -644.0752 VDWAALS = 2827.3481 - EELEC = -21336.6926 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59800.6586 - Density = 0.9926 - DV/DL = -33.1403 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 459000 TIME(PS) = 938.000 TEMP(K) = 295.45 PRESS = 0.0 - Etot = -15580.4639 EKtot = 3493.3835 EPtot = -19073.8474 - BOND = 30.5259 ANGLE = 17.6621 DIHED = 15.5417 - 1-4 NB = 15.8426 1-4 EEL = -644.0752 VDWAALS = 2827.3481 - EELEC = -21336.6926 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59800.6586 - Density = 0.9938 - DV/DL = -33.1403 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 311.63 - SC_Etot= 6.5023 SC_EKtot= 6.5023 SC_EPtot = 0.0000 - SC_BOND= 0.5759 SC_ANGLE= 2.4126 SC_DIHED = 3.3067 - SC_14NB= 0.5544 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 460000 TIME(PS) = 940.000 TEMP(K) = 298.99 PRESS = 0.0 - Etot = -15387.2451 EKtot = 3529.0027 EPtot = -18916.2478 - BOND = 28.9450 ANGLE = 13.3205 DIHED = 18.7668 - 1-4 NB = 17.2493 1-4 EEL = -639.4804 VDWAALS = 2827.6475 - EELEC = -21182.6965 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59873.5568 - Density = 0.9914 - DV/DL = -20.7329 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 460000 TIME(PS) = 940.000 TEMP(K) = 298.93 PRESS = 0.0 - Etot = -15381.7110 EKtot = 3534.5369 EPtot = -18916.2478 - BOND = 28.9450 ANGLE = 13.3205 DIHED = 18.7668 - 1-4 NB = 17.2493 1-4 EEL = -639.4804 VDWAALS = 2827.6475 - EELEC = -21182.6965 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59873.5568 - Density = 0.9926 - DV/DL = -20.7329 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 326.85 - SC_Etot= 6.8199 SC_EKtot= 6.8199 SC_EPtot = 0.0000 - SC_BOND= 3.1225 SC_ANGLE= 6.2360 SC_DIHED = 4.0135 - SC_14NB= 0.5309 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 461000 TIME(PS) = 942.000 TEMP(K) = 298.10 PRESS = 0.0 - Etot = -15434.7158 EKtot = 3518.4253 EPtot = -18953.1411 - BOND = 31.7126 ANGLE = 14.0208 DIHED = 17.7651 - 1-4 NB = 13.6698 1-4 EEL = -645.3919 VDWAALS = 2848.5245 - EELEC = -21233.4419 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59988.2944 - Density = 0.9895 - DV/DL = -9.9976 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 461000 TIME(PS) = 942.000 TEMP(K) = 298.07 PRESS = 0.0 - Etot = -15428.8559 EKtot = 3524.2852 EPtot = -18953.1411 - BOND = 31.7126 ANGLE = 14.0208 DIHED = 17.7651 - 1-4 NB = 13.6698 1-4 EEL = -645.3919 VDWAALS = 2848.5245 - EELEC = -21233.4419 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59988.2944 - Density = 0.9907 - DV/DL = -9.9976 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 297.70 - SC_Etot= 6.2116 SC_EKtot= 6.2116 SC_EPtot = 0.0000 - SC_BOND= 2.7669 SC_ANGLE= 3.6586 SC_DIHED = 5.0834 - SC_14NB= 1.4272 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 462000 TIME(PS) = 944.000 TEMP(K) = 301.45 PRESS = 0.0 - Etot = -15491.8049 EKtot = 3557.9688 EPtot = -19049.7736 - BOND = 36.9138 ANGLE = 15.5855 DIHED = 8.6898 - 1-4 NB = 18.7849 1-4 EEL = -645.1625 VDWAALS = 2818.8533 - EELEC = -21303.4384 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59664.9938 - Density = 0.9949 - DV/DL = -19.1305 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 462000 TIME(PS) = 944.000 TEMP(K) = 301.55 PRESS = 0.0 - Etot = -15484.2592 EKtot = 3565.5144 EPtot = -19049.7736 - BOND = 36.9138 ANGLE = 15.5855 DIHED = 8.6898 - 1-4 NB = 18.7849 1-4 EEL = -645.1625 VDWAALS = 2818.8533 - EELEC = -21303.4384 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59664.9938 - Density = 0.9961 - DV/DL = -19.1305 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 378.13 - SC_Etot= 7.8900 SC_EKtot= 7.8900 SC_EPtot = 0.0000 - SC_BOND= 1.2646 SC_ANGLE= 3.2649 SC_DIHED = 3.7184 - SC_14NB= 0.3294 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 463000 TIME(PS) = 946.000 TEMP(K) = 299.88 PRESS = 0.0 - Etot = -15444.7860 EKtot = 3539.4341 EPtot = -18984.2201 - BOND = 32.0205 ANGLE = 15.5906 DIHED = 20.3010 - 1-4 NB = 18.8709 1-4 EEL = -638.0107 VDWAALS = 2697.4461 - EELEC = -21130.4386 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59680.5337 - Density = 0.9946 - DV/DL = -11.9537 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 463000 TIME(PS) = 946.000 TEMP(K) = 299.72 PRESS = 0.0 - Etot = -15440.3956 EKtot = 3543.8245 EPtot = -18984.2201 - BOND = 32.0205 ANGLE = 15.5906 DIHED = 20.3010 - 1-4 NB = 18.8709 1-4 EEL = -638.0107 VDWAALS = 2697.4461 - EELEC = -21130.4386 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59680.5337 - Density = 0.9958 - DV/DL = -11.9537 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 226.16 - SC_Etot= 4.7190 SC_EKtot= 4.7190 SC_EPtot = 0.0000 - SC_BOND= 5.5109 SC_ANGLE= 3.2644 SC_DIHED = 3.1503 - SC_14NB= 0.4630 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 464000 TIME(PS) = 948.000 TEMP(K) = 296.02 PRESS = 0.0 - Etot = -15578.5614 EKtot = 3493.8911 EPtot = -19072.4525 - BOND = 27.6180 ANGLE = 20.1995 DIHED = 16.4431 - 1-4 NB = 16.8613 1-4 EEL = -639.4081 VDWAALS = 2742.2919 - EELEC = -21256.4582 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59854.0238 - Density = 0.9917 - DV/DL = -16.7468 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 464000 TIME(PS) = 948.000 TEMP(K) = 295.97 PRESS = 0.0 - Etot = -15572.9408 EKtot = 3499.5117 EPtot = -19072.4525 - BOND = 27.6180 ANGLE = 20.1995 DIHED = 16.4431 - 1-4 NB = 16.8613 1-4 EEL = -639.4081 VDWAALS = 2742.2919 - EELEC = -21256.4582 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59854.0238 - Density = 0.9930 - DV/DL = -16.7468 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 285.30 - SC_Etot= 5.9529 SC_EKtot= 5.9529 SC_EPtot = 0.0000 - SC_BOND= 2.8091 SC_ANGLE= 6.0839 SC_DIHED = 4.4961 - SC_14NB= 0.4757 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 465000 TIME(PS) = 950.000 TEMP(K) = 301.45 PRESS = 0.0 - Etot = -15556.8073 EKtot = 3558.0171 EPtot = -19114.8244 - BOND = 26.9092 ANGLE = 22.1766 DIHED = 19.1896 - 1-4 NB = 13.8815 1-4 EEL = -638.7509 VDWAALS = 2727.0342 - EELEC = -21285.2645 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60077.6793 - Density = 0.9880 - DV/DL = -26.7337 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 465000 TIME(PS) = 950.000 TEMP(K) = 301.27 PRESS = 0.0 - Etot = -15552.6828 EKtot = 3562.1416 EPtot = -19114.8244 - BOND = 26.9092 ANGLE = 22.1766 DIHED = 19.1896 - 1-4 NB = 13.8815 1-4 EEL = -638.7509 VDWAALS = 2727.0342 - EELEC = -21285.2645 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60077.6793 - Density = 0.9893 - DV/DL = -26.7337 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 217.39 - SC_Etot= 4.5360 SC_EKtot= 4.5360 SC_EPtot = 0.0000 - SC_BOND= 5.2878 SC_ANGLE= 2.6816 SC_DIHED = 5.8785 - SC_14NB= 0.6373 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 466000 TIME(PS) = 952.000 TEMP(K) = 300.10 PRESS = 0.0 - Etot = -15411.4071 EKtot = 3542.0288 EPtot = -18953.4359 - BOND = 30.1119 ANGLE = 19.9745 DIHED = 15.1071 - 1-4 NB = 15.4939 1-4 EEL = -639.0452 VDWAALS = 2762.4104 - EELEC = -21157.4886 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59957.0754 - Density = 0.9900 - DV/DL = -4.1104 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 466000 TIME(PS) = 952.000 TEMP(K) = 300.05 PRESS = 0.0 - Etot = -15405.6654 EKtot = 3547.7705 EPtot = -18953.4359 - BOND = 30.1119 ANGLE = 19.9745 DIHED = 15.1071 - 1-4 NB = 15.4939 1-4 EEL = -639.0452 VDWAALS = 2762.4104 - EELEC = -21157.4886 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59957.0754 - Density = 0.9913 - DV/DL = -4.1104 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 314.08 - SC_Etot= 6.5534 SC_EKtot= 6.5534 SC_EPtot = 0.0000 - SC_BOND= 1.4072 SC_ANGLE= 2.3835 SC_DIHED = 2.9795 - SC_14NB= 0.3664 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 467000 TIME(PS) = 954.000 TEMP(K) = 294.87 PRESS = 0.0 - Etot = -15561.6347 EKtot = 3480.3872 EPtot = -19042.0219 - BOND = 22.5228 ANGLE = 20.0930 DIHED = 22.4759 - 1-4 NB = 17.0457 1-4 EEL = -643.0933 VDWAALS = 2774.7394 - EELEC = -21255.8053 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59969.2042 - Density = 0.9898 - DV/DL = -22.1245 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 467000 TIME(PS) = 954.000 TEMP(K) = 295.14 PRESS = 0.0 - Etot = -15552.3168 EKtot = 3489.7051 EPtot = -19042.0219 - BOND = 22.5228 ANGLE = 20.0930 DIHED = 22.4759 - 1-4 NB = 17.0457 1-4 EEL = -643.0933 VDWAALS = 2774.7394 - EELEC = -21255.8053 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59969.2042 - Density = 0.9911 - DV/DL = -22.1245 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 474.55 - SC_Etot= 9.9017 SC_EKtot= 9.9017 SC_EPtot = 0.0000 - SC_BOND= 6.7452 SC_ANGLE= 1.0377 SC_DIHED = 2.7939 - SC_14NB= 0.3870 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 468000 TIME(PS) = 956.000 TEMP(K) = 299.54 PRESS = 0.0 - Etot = -15551.1930 EKtot = 3535.4341 EPtot = -19086.6270 - BOND = 31.8992 ANGLE = 18.9440 DIHED = 15.8485 - 1-4 NB = 12.6859 1-4 EEL = -631.9689 VDWAALS = 2811.7332 - EELEC = -21345.7690 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60285.2744 - Density = 0.9846 - DV/DL = -16.0796 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 468000 TIME(PS) = 956.000 TEMP(K) = 299.73 PRESS = 0.0 - Etot = -15542.6344 EKtot = 3543.9927 EPtot = -19086.6270 - BOND = 31.8992 ANGLE = 18.9440 DIHED = 15.8485 - 1-4 NB = 12.6859 1-4 EEL = -631.9689 VDWAALS = 2811.7332 - EELEC = -21345.7690 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60285.2744 - Density = 0.9859 - DV/DL = -16.0796 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 427.34 - SC_Etot= 8.9167 SC_EKtot= 8.9167 SC_EPtot = 0.0000 - SC_BOND= 2.6060 SC_ANGLE= 4.4733 SC_DIHED = 4.1894 - SC_14NB= 1.1119 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 469000 TIME(PS) = 958.000 TEMP(K) = 299.68 PRESS = 0.0 - Etot = -15448.6686 EKtot = 3537.0564 EPtot = -18985.7250 - BOND = 32.3552 ANGLE = 17.1171 DIHED = 18.7075 - 1-4 NB = 15.9954 1-4 EEL = -642.0230 VDWAALS = 2819.7412 - EELEC = -21247.6182 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59583.8858 - Density = 0.9962 - DV/DL = -19.9625 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 469000 TIME(PS) = 958.000 TEMP(K) = 299.59 PRESS = 0.0 - Etot = -15443.4613 EKtot = 3542.2637 EPtot = -18985.7250 - BOND = 32.3552 ANGLE = 17.1171 DIHED = 18.7075 - 1-4 NB = 15.9954 1-4 EEL = -642.0230 VDWAALS = 2819.7412 - EELEC = -21247.6182 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59583.8858 - Density = 0.9975 - DV/DL = -19.9625 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 273.27 - SC_Etot= 5.7020 SC_EKtot= 5.7020 SC_EPtot = 0.0000 - SC_BOND= 5.7810 SC_ANGLE= 3.1946 SC_DIHED = 3.7236 - SC_14NB= 0.7859 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 -34.03942 - -| TI region 1 - - - NSTEP = 470000 TIME(PS) = 960.000 TEMP(K) = 290.93 PRESS = 0.0 - Etot = -15658.0677 EKtot = 3433.8389 EPtot = -19091.9065 - BOND = 28.2410 ANGLE = 16.5874 DIHED = 17.1255 - 1-4 NB = 17.1520 1-4 EEL = -645.1567 VDWAALS = 2825.3551 - EELEC = -21351.2108 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59548.0933 - Density = 0.9968 - DV/DL = -28.7867 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 470000 TIME(PS) = 960.000 TEMP(K) = 290.82 PRESS = 0.0 - Etot = -15653.2828 EKtot = 3438.6238 EPtot = -19091.9065 - BOND = 28.2410 ANGLE = 16.5874 DIHED = 17.1255 - 1-4 NB = 17.1520 1-4 EEL = -645.1567 VDWAALS = 2825.3551 - EELEC = -21351.2108 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59548.0933 - Density = 0.9981 - DV/DL = -28.7867 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 301.98 - SC_Etot= 6.3009 SC_EKtot= 6.3009 SC_EPtot = 0.0000 - SC_BOND= 2.6863 SC_ANGLE= 2.3216 SC_DIHED = 3.2695 - SC_14NB= 1.0859 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 471000 TIME(PS) = 962.000 TEMP(K) = 297.20 PRESS = 0.0 - Etot = -15524.4866 EKtot = 3507.8625 EPtot = -19032.3491 - BOND = 30.4446 ANGLE = 19.2665 DIHED = 20.4206 - 1-4 NB = 13.3408 1-4 EEL = -638.8214 VDWAALS = 2835.9776 - EELEC = -21312.9778 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.9276 - Density = 0.9894 - DV/DL = -30.8097 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 471000 TIME(PS) = 962.000 TEMP(K) = 296.90 PRESS = 0.0 - Etot = -15521.8892 EKtot = 3510.4600 EPtot = -19032.3491 - BOND = 30.4446 ANGLE = 19.2665 DIHED = 20.4206 - 1-4 NB = 13.3408 1-4 EEL = -638.8214 VDWAALS = 2835.9776 - EELEC = -21312.9778 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.9276 - Density = 0.9906 - DV/DL = -30.8097 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 177.95 - SC_Etot= 3.7131 SC_EKtot= 3.7131 SC_EPtot = 0.0000 - SC_BOND= 1.1272 SC_ANGLE= 4.9045 SC_DIHED = 3.6566 - SC_14NB= 0.9760 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 472000 TIME(PS) = 964.000 TEMP(K) = 294.43 PRESS = 0.0 - Etot = -15489.9067 EKtot = 3475.1489 EPtot = -18965.0556 - BOND = 26.7742 ANGLE = 17.1980 DIHED = 13.8569 - 1-4 NB = 16.1418 1-4 EEL = -640.2581 VDWAALS = 2739.1417 - EELEC = -21137.9101 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59459.6438 - Density = 0.9983 - DV/DL = -16.6281 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 472000 TIME(PS) = 964.000 TEMP(K) = 293.99 PRESS = 0.0 - Etot = -15488.9665 EKtot = 3476.0891 EPtot = -18965.0556 - BOND = 26.7742 ANGLE = 17.1980 DIHED = 13.8569 - 1-4 NB = 16.1418 1-4 EEL = -640.2581 VDWAALS = 2739.1417 - EELEC = -21137.9101 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59459.6438 - Density = 0.9995 - DV/DL = -16.6281 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 118.45 - SC_Etot= 2.4716 SC_EKtot= 2.4716 SC_EPtot = 0.0000 - SC_BOND= 0.9417 SC_ANGLE= 2.6136 SC_DIHED = 3.1446 - SC_14NB= 0.7620 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 473000 TIME(PS) = 966.000 TEMP(K) = 297.31 PRESS = 0.0 - Etot = -15438.8831 EKtot = 3509.0710 EPtot = -18947.9541 - BOND = 27.4276 ANGLE = 25.9636 DIHED = 19.9296 - 1-4 NB = 13.6214 1-4 EEL = -635.8858 VDWAALS = 2838.9101 - EELEC = -21237.9206 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59281.4106 - Density = 1.0013 - DV/DL = -8.8727 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 473000 TIME(PS) = 966.000 TEMP(K) = 297.30 PRESS = 0.0 - Etot = -15432.7332 EKtot = 3515.2209 EPtot = -18947.9541 - BOND = 27.4276 ANGLE = 25.9636 DIHED = 19.9296 - 1-4 NB = 13.6214 1-4 EEL = -635.8858 VDWAALS = 2838.9101 - EELEC = -21237.9206 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59281.4106 - Density = 1.0026 - DV/DL = -8.8727 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 323.18 - SC_Etot= 6.7433 SC_EKtot= 6.7433 SC_EPtot = 0.0000 - SC_BOND= 2.1106 SC_ANGLE= 3.3095 SC_DIHED = 3.9474 - SC_14NB= 0.5324 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 474000 TIME(PS) = 968.000 TEMP(K) = 301.28 PRESS = 0.0 - Etot = -15498.3689 EKtot = 3555.9456 EPtot = -19054.3145 - BOND = 30.3034 ANGLE = 26.1470 DIHED = 13.8807 - 1-4 NB = 13.6885 1-4 EEL = -642.0418 VDWAALS = 2789.0716 - EELEC = -21285.3639 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59789.7953 - Density = 0.9928 - DV/DL = -7.8518 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 474000 TIME(PS) = 968.000 TEMP(K) = 301.07 PRESS = 0.0 - Etot = -15494.5559 EKtot = 3559.7585 EPtot = -19054.3145 - BOND = 30.3034 ANGLE = 26.1470 DIHED = 13.8807 - 1-4 NB = 13.6885 1-4 EEL = -642.0418 VDWAALS = 2789.0716 - EELEC = -21285.3639 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59789.7953 - Density = 0.9940 - DV/DL = -7.8518 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 226.03 - SC_Etot= 4.7162 SC_EKtot= 4.7162 SC_EPtot = 0.0000 - SC_BOND= 2.1175 SC_ANGLE= 2.4386 SC_DIHED = 3.9648 - SC_14NB= 0.5015 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 475000 TIME(PS) = 970.000 TEMP(K) = 295.96 PRESS = 0.0 - Etot = -15614.3392 EKtot = 3493.1924 EPtot = -19107.5316 - BOND = 28.7313 ANGLE = 19.8544 DIHED = 21.3451 - 1-4 NB = 13.7785 1-4 EEL = -637.5348 VDWAALS = 2758.7425 - EELEC = -21312.4485 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60465.4348 - Density = 0.9817 - DV/DL = -9.5730 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 475000 TIME(PS) = 970.000 TEMP(K) = 295.81 PRESS = 0.0 - Etot = -15609.9593 EKtot = 3497.5723 EPtot = -19107.5316 - BOND = 28.7313 ANGLE = 19.8544 DIHED = 21.3451 - 1-4 NB = 13.7785 1-4 EEL = -637.5348 VDWAALS = 2758.7425 - EELEC = -21312.4485 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60465.4348 - Density = 0.9829 - DV/DL = -9.5730 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 239.91 - SC_Etot= 5.0058 SC_EKtot= 5.0058 SC_EPtot = 0.0000 - SC_BOND= 1.1057 SC_ANGLE= 3.1018 SC_DIHED = 5.1549 - SC_14NB= 0.7003 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 476000 TIME(PS) = 972.000 TEMP(K) = 298.43 PRESS = 0.0 - Etot = -15499.5962 EKtot = 3522.3403 EPtot = -19021.9365 - BOND = 28.0737 ANGLE = 19.7051 DIHED = 16.4111 - 1-4 NB = 14.5521 1-4 EEL = -638.0732 VDWAALS = 2837.7135 - EELEC = -21300.3188 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60404.8493 - Density = 0.9827 - DV/DL = -23.2970 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 476000 TIME(PS) = 972.000 TEMP(K) = 298.21 PRESS = 0.0 - Etot = -15495.9685 EKtot = 3525.9680 EPtot = -19021.9365 - BOND = 28.0737 ANGLE = 19.7051 DIHED = 16.4111 - 1-4 NB = 14.5521 1-4 EEL = -638.0732 VDWAALS = 2837.7135 - EELEC = -21300.3188 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60404.8493 - Density = 0.9839 - DV/DL = -23.2970 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 210.86 - SC_Etot= 4.3997 SC_EKtot= 4.3997 SC_EPtot = 0.0000 - SC_BOND= 1.7624 SC_ANGLE= 3.9217 SC_DIHED = 5.4154 - SC_14NB= 0.2056 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 477000 TIME(PS) = 974.000 TEMP(K) = 296.29 PRESS = 0.0 - Etot = -15651.4414 EKtot = 3497.1172 EPtot = -19148.5586 - BOND = 27.8190 ANGLE = 26.1926 DIHED = 19.8299 - 1-4 NB = 16.0256 1-4 EEL = -646.9178 VDWAALS = 2794.6511 - EELEC = -21386.1588 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60502.0103 - Density = 0.9811 - DV/DL = -18.4286 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 477000 TIME(PS) = 974.000 TEMP(K) = 296.43 PRESS = 0.0 - Etot = -15643.6460 EKtot = 3504.9126 EPtot = -19148.5586 - BOND = 27.8190 ANGLE = 26.1926 DIHED = 19.8299 - 1-4 NB = 16.0256 1-4 EEL = -646.9178 VDWAALS = 2794.6511 - EELEC = -21386.1588 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60502.0103 - Density = 0.9823 - DV/DL = -18.4286 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 379.84 - SC_Etot= 7.9255 SC_EKtot= 7.9255 SC_EPtot = 0.0000 - SC_BOND= 2.9273 SC_ANGLE= 1.5185 SC_DIHED = 3.2289 - SC_14NB= 0.4021 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 478000 TIME(PS) = 976.000 TEMP(K) = 303.72 PRESS = 0.0 - Etot = -15393.1963 EKtot = 3584.7886 EPtot = -18977.9848 - BOND = 30.6803 ANGLE = 19.0677 DIHED = 13.9522 - 1-4 NB = 13.4905 1-4 EEL = -637.2585 VDWAALS = 2839.4176 - EELEC = -21257.3347 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60449.3092 - Density = 0.9820 - DV/DL = -22.0281 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 478000 TIME(PS) = 976.000 TEMP(K) = 303.33 PRESS = 0.0 - Etot = -15391.4219 EKtot = 3586.5630 EPtot = -18977.9848 - BOND = 30.6803 ANGLE = 19.0677 DIHED = 13.9522 - 1-4 NB = 13.4905 1-4 EEL = -637.2585 VDWAALS = 2839.4176 - EELEC = -21257.3347 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60449.3092 - Density = 0.9832 - DV/DL = -22.0281 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 231.31 - SC_Etot= 4.8265 SC_EKtot= 4.8265 SC_EPtot = 0.0000 - SC_BOND= 4.1015 SC_ANGLE= 3.1086 SC_DIHED = 3.5930 - SC_14NB= 0.8239 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 479000 TIME(PS) = 978.000 TEMP(K) = 293.26 PRESS = 0.0 - Etot = -15637.1398 EKtot = 3461.2876 EPtot = -19098.4274 - BOND = 28.6825 ANGLE = 24.0610 DIHED = 14.6947 - 1-4 NB = 13.5007 1-4 EEL = -638.1639 VDWAALS = 2778.9584 - EELEC = -21320.1608 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59750.7537 - Density = 0.9935 - DV/DL = -12.5944 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 479000 TIME(PS) = 978.000 TEMP(K) = 293.50 PRESS = 0.0 - Etot = -15628.1972 EKtot = 3470.2302 EPtot = -19098.4274 - BOND = 28.6825 ANGLE = 24.0610 DIHED = 14.6947 - 1-4 NB = 13.5007 1-4 EEL = -638.1639 VDWAALS = 2778.9584 - EELEC = -21320.1608 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59750.7537 - Density = 0.9947 - DV/DL = -12.5944 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 434.26 - SC_Etot= 9.0610 SC_EKtot= 9.0610 SC_EPtot = 0.0000 - SC_BOND= 3.5220 SC_ANGLE= 4.3867 SC_DIHED = 3.5897 - SC_14NB= 0.6748 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 -34.00110 - -| TI region 1 - - - NSTEP = 480000 TIME(PS) = 980.000 TEMP(K) = 306.08 PRESS = 0.0 - Etot = -15504.5550 EKtot = 3612.6362 EPtot = -19117.1912 - BOND = 25.8224 ANGLE = 16.6991 DIHED = 12.8918 - 1-4 NB = 14.7536 1-4 EEL = -637.7116 VDWAALS = 2810.0506 - EELEC = -21359.6971 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59347.2038 - Density = 1.0002 - DV/DL = -9.8915 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 480000 TIME(PS) = 980.000 TEMP(K) = 305.81 PRESS = 0.0 - Etot = -15501.3211 EKtot = 3615.8701 EPtot = -19117.1912 - BOND = 25.8224 ANGLE = 16.6991 DIHED = 12.8918 - 1-4 NB = 14.7536 1-4 EEL = -637.7116 VDWAALS = 2810.0506 - EELEC = -21359.6971 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59347.2038 - Density = 1.0014 - DV/DL = -9.8915 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 169.09 - SC_Etot= 3.5281 SC_EKtot= 3.5281 SC_EPtot = 0.0000 - SC_BOND= 2.7620 SC_ANGLE= 4.5165 SC_DIHED = 3.6327 - SC_14NB= 0.2887 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 481000 TIME(PS) = 982.000 TEMP(K) = 297.45 PRESS = 0.0 - Etot = -15529.4643 EKtot = 3510.7622 EPtot = -19040.2265 - BOND = 28.8361 ANGLE = 15.4417 DIHED = 10.9120 - 1-4 NB = 15.3377 1-4 EEL = -638.0803 VDWAALS = 2688.3106 - EELEC = -21160.9843 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59923.3937 - Density = 0.9906 - DV/DL = -23.6493 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 481000 TIME(PS) = 982.000 TEMP(K) = 297.39 PRESS = 0.0 - Etot = -15523.8996 EKtot = 3516.3269 EPtot = -19040.2265 - BOND = 28.8361 ANGLE = 15.4417 DIHED = 10.9120 - 1-4 NB = 15.3377 1-4 EEL = -638.0803 VDWAALS = 2688.3106 - EELEC = -21160.9843 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59923.3937 - Density = 0.9918 - DV/DL = -23.6493 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 290.14 - SC_Etot= 6.0539 SC_EKtot= 6.0539 SC_EPtot = 0.0000 - SC_BOND= 3.4222 SC_ANGLE= 5.9863 SC_DIHED = 3.0898 - SC_14NB= 0.3056 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 482000 TIME(PS) = 984.000 TEMP(K) = 299.05 PRESS = 0.0 - Etot = -15542.0271 EKtot = 3529.6738 EPtot = -19071.7009 - BOND = 28.3338 ANGLE = 23.9445 DIHED = 15.7943 - 1-4 NB = 13.6981 1-4 EEL = -635.8240 VDWAALS = 2901.8960 - EELEC = -21419.5436 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60060.4467 - Density = 0.9883 - DV/DL = -25.3421 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 482000 TIME(PS) = 984.000 TEMP(K) = 298.85 PRESS = 0.0 - Etot = -15538.1167 EKtot = 3533.5842 EPtot = -19071.7009 - BOND = 28.3338 ANGLE = 23.9445 DIHED = 15.7943 - 1-4 NB = 13.6981 1-4 EEL = -635.8240 VDWAALS = 2901.8960 - EELEC = -21419.5436 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60060.4467 - Density = 0.9896 - DV/DL = -25.3421 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 245.38 - SC_Etot= 5.1200 SC_EKtot= 5.1200 SC_EPtot = 0.0000 - SC_BOND= 4.1433 SC_ANGLE= 2.7984 SC_DIHED = 2.8777 - SC_14NB= 0.5923 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 483000 TIME(PS) = 986.000 TEMP(K) = 303.48 PRESS = 0.0 - Etot = -15393.9068 EKtot = 3581.9766 EPtot = -18975.8833 - BOND = 24.3651 ANGLE = 21.0593 DIHED = 22.6620 - 1-4 NB = 14.4441 1-4 EEL = -643.1688 VDWAALS = 2922.9624 - EELEC = -21338.2074 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60220.0003 - Density = 0.9857 - DV/DL = -23.7339 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 483000 TIME(PS) = 986.000 TEMP(K) = 303.35 PRESS = 0.0 - Etot = -15389.1729 EKtot = 3586.7104 EPtot = -18975.8833 - BOND = 24.3651 ANGLE = 21.0593 DIHED = 22.6620 - 1-4 NB = 14.4441 1-4 EEL = -643.1688 VDWAALS = 2922.9624 - EELEC = -21338.2074 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60220.0003 - Density = 0.9869 - DV/DL = -23.7339 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 281.52 - SC_Etot= 5.8741 SC_EKtot= 5.8741 SC_EPtot = 0.0000 - SC_BOND= 0.8394 SC_ANGLE= 2.4162 SC_DIHED = 3.5099 - SC_14NB= 0.2415 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 484000 TIME(PS) = 988.000 TEMP(K) = 302.68 PRESS = 0.0 - Etot = -15430.6751 EKtot = 3572.4824 EPtot = -19003.1575 - BOND = 28.4776 ANGLE = 20.7810 DIHED = 16.9206 - 1-4 NB = 17.8718 1-4 EEL = -643.1490 VDWAALS = 2844.5341 - EELEC = -21288.5936 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59887.7199 - Density = 0.9912 - DV/DL = -4.2416 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 484000 TIME(PS) = 988.000 TEMP(K) = 302.53 PRESS = 0.0 - Etot = -15426.1561 EKtot = 3577.0015 EPtot = -19003.1575 - BOND = 28.4776 ANGLE = 20.7810 DIHED = 16.9206 - 1-4 NB = 17.8718 1-4 EEL = -643.1490 VDWAALS = 2844.5341 - EELEC = -21288.5936 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59887.7199 - Density = 0.9924 - DV/DL = -4.2416 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 242.91 - SC_Etot= 5.0684 SC_EKtot= 5.0684 SC_EPtot = 0.0000 - SC_BOND= 3.3811 SC_ANGLE= 4.1218 SC_DIHED = 6.0070 - SC_14NB= 0.4162 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 485000 TIME(PS) = 990.000 TEMP(K) = 301.21 PRESS = 0.0 - Etot = -15503.5601 EKtot = 3555.1277 EPtot = -19058.6878 - BOND = 26.6919 ANGLE = 17.0534 DIHED = 21.3682 - 1-4 NB = 13.5438 1-4 EEL = -639.9386 VDWAALS = 2805.7524 - EELEC = -21303.1590 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60407.3265 - Density = 0.9827 - DV/DL = -18.3422 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 485000 TIME(PS) = 990.000 TEMP(K) = 301.41 PRESS = 0.0 - Etot = -15494.9361 EKtot = 3563.7517 EPtot = -19058.6878 - BOND = 26.6919 ANGLE = 17.0534 DIHED = 21.3682 - 1-4 NB = 13.5438 1-4 EEL = -639.9386 VDWAALS = 2805.7524 - EELEC = -21303.1590 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60407.3265 - Density = 0.9839 - DV/DL = -18.3422 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 432.70 - SC_Etot= 9.0284 SC_EKtot= 9.0284 SC_EPtot = 0.0000 - SC_BOND= 1.3405 SC_ANGLE= 4.0037 SC_DIHED = 6.7075 - SC_14NB= 0.3225 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 486000 TIME(PS) = 992.000 TEMP(K) = 305.63 PRESS = 0.0 - Etot = -15498.3734 EKtot = 3607.3481 EPtot = -19105.7216 - BOND = 28.5084 ANGLE = 22.8680 DIHED = 18.9250 - 1-4 NB = 14.5453 1-4 EEL = -644.2666 VDWAALS = 2813.3934 - EELEC = -21359.6951 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60081.9277 - Density = 0.9880 - DV/DL = -24.5417 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 486000 TIME(PS) = 992.000 TEMP(K) = 305.63 PRESS = 0.0 - Etot = -15492.0502 EKtot = 3613.6714 EPtot = -19105.7216 - BOND = 28.5084 ANGLE = 22.8680 DIHED = 18.9250 - 1-4 NB = 14.5453 1-4 EEL = -644.2666 VDWAALS = 2813.3934 - EELEC = -21359.6951 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60081.9277 - Density = 0.9892 - DV/DL = -24.5417 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 370.84 - SC_Etot= 7.7378 SC_EKtot= 7.7378 SC_EPtot = 0.0000 - SC_BOND= 2.9482 SC_ANGLE= 2.2925 SC_DIHED = 5.9766 - SC_14NB= 0.7230 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 487000 TIME(PS) = 994.000 TEMP(K) = 299.89 PRESS = 0.0 - Etot = -15310.3670 EKtot = 3539.6006 EPtot = -18849.9675 - BOND = 30.6906 ANGLE = 24.8310 DIHED = 14.5119 - 1-4 NB = 12.9136 1-4 EEL = -636.1038 VDWAALS = 2670.2293 - EELEC = -20967.0402 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60740.6459 - Density = 0.9773 - DV/DL = -20.3613 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 487000 TIME(PS) = 994.000 TEMP(K) = 300.03 PRESS = 0.0 - Etot = -15302.4470 EKtot = 3547.5205 EPtot = -18849.9675 - BOND = 30.6906 ANGLE = 24.8310 DIHED = 14.5119 - 1-4 NB = 12.9136 1-4 EEL = -636.1038 VDWAALS = 2670.2293 - EELEC = -20967.0402 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60740.6459 - Density = 0.9785 - DV/DL = -20.3613 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 444.87 - SC_Etot= 9.2824 SC_EKtot= 9.2824 SC_EPtot = 0.0000 - SC_BOND= 2.2754 SC_ANGLE= 6.3784 SC_DIHED = 4.1430 - SC_14NB= 0.5899 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 488000 TIME(PS) = 996.000 TEMP(K) = 297.20 PRESS = 0.0 - Etot = -15477.5822 EKtot = 3507.7708 EPtot = -18985.3529 - BOND = 31.8945 ANGLE = 22.7513 DIHED = 14.5570 - 1-4 NB = 12.5940 1-4 EEL = -640.8181 VDWAALS = 2727.9527 - EELEC = -21154.2843 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60570.7109 - Density = 0.9800 - DV/DL = -13.7720 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 488000 TIME(PS) = 996.000 TEMP(K) = 297.31 PRESS = 0.0 - Etot = -15470.0568 EKtot = 3515.2961 EPtot = -18985.3529 - BOND = 31.8945 ANGLE = 22.7513 DIHED = 14.5570 - 1-4 NB = 12.5940 1-4 EEL = -640.8181 VDWAALS = 2727.9527 - EELEC = -21154.2843 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60570.7109 - Density = 0.9812 - DV/DL = -13.7720 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 362.57 - SC_Etot= 7.5652 SC_EKtot= 7.5652 SC_EPtot = 0.0000 - SC_BOND= 2.5802 SC_ANGLE= 2.1876 SC_DIHED = 6.0833 - SC_14NB= 0.5961 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 489000 TIME(PS) = 998.000 TEMP(K) = 300.66 PRESS = 0.0 - Etot = -15482.2451 EKtot = 3548.6748 EPtot = -19030.9199 - BOND = 27.8339 ANGLE = 15.9727 DIHED = 12.3927 - 1-4 NB = 12.4865 1-4 EEL = -635.0174 VDWAALS = 2781.7138 - EELEC = -21246.3020 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.4785 - Density = 0.9880 - DV/DL = -17.4660 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 489000 TIME(PS) = 998.000 TEMP(K) = 300.47 PRESS = 0.0 - Etot = -15478.2580 EKtot = 3552.6619 EPtot = -19030.9199 - BOND = 27.8339 ANGLE = 15.9727 DIHED = 12.3927 - 1-4 NB = 12.4865 1-4 EEL = -635.0174 VDWAALS = 2781.7138 - EELEC = -21246.3020 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.4785 - Density = 0.9892 - DV/DL = -17.4660 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 281.94 - SC_Etot= 5.8828 SC_EKtot= 5.8828 SC_EPtot = 0.0000 - SC_BOND= 2.7497 SC_ANGLE= 1.6633 SC_DIHED = 4.9205 - SC_14NB= 0.3422 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 -34.24505 - -| TI region 1 - - - NSTEP = 490000 TIME(PS) = 1000.000 TEMP(K) = 305.43 PRESS = 0.0 - Etot = -15263.2564 EKtot = 3604.9658 EPtot = -18868.2222 - BOND = 26.5589 ANGLE = 22.9122 DIHED = 16.5789 - 1-4 NB = 14.6300 1-4 EEL = -636.1679 VDWAALS = 2762.3453 - EELEC = -21075.0797 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60633.8259 - Density = 0.9790 - DV/DL = -27.0538 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 490000 TIME(PS) = 1000.000 TEMP(K) = 305.36 PRESS = 0.0 - Etot = -15257.6734 EKtot = 3610.5488 EPtot = -18868.2222 - BOND = 26.5589 ANGLE = 22.9122 DIHED = 16.5789 - 1-4 NB = 14.6300 1-4 EEL = -636.1679 VDWAALS = 2762.3453 - EELEC = -21075.0797 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60633.8259 - Density = 0.9802 - DV/DL = -27.0538 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 295.07 - SC_Etot= 6.1568 SC_EKtot= 6.1568 SC_EPtot = 0.0000 - SC_BOND= 2.1348 SC_ANGLE= 3.3765 SC_DIHED = 5.0388 - SC_14NB= 0.4737 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 491000 TIME(PS) = 1002.000 TEMP(K) = 300.93 PRESS = 0.0 - Etot = -15351.8012 EKtot = 3551.8384 EPtot = -18903.6396 - BOND = 31.8196 ANGLE = 23.4065 DIHED = 10.4363 - 1-4 NB = 14.2099 1-4 EEL = -636.4194 VDWAALS = 2715.2035 - EELEC = -21062.2958 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60171.4354 - Density = 0.9865 - DV/DL = -18.8788 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 491000 TIME(PS) = 1002.000 TEMP(K) = 300.80 PRESS = 0.0 - Etot = -15347.0385 EKtot = 3556.6011 EPtot = -18903.6396 - BOND = 31.8196 ANGLE = 23.4065 DIHED = 10.4363 - 1-4 NB = 14.2099 1-4 EEL = -636.4194 VDWAALS = 2715.2035 - EELEC = -21062.2958 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60171.4354 - Density = 0.9877 - DV/DL = -18.8788 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 248.95 - SC_Etot= 5.1944 SC_EKtot= 5.1944 SC_EPtot = 0.0000 - SC_BOND= 4.4159 SC_ANGLE= 0.7494 SC_DIHED = 3.0113 - SC_14NB= 0.3033 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 492000 TIME(PS) = 1004.000 TEMP(K) = 310.24 PRESS = 0.0 - Etot = -15313.2057 EKtot = 3661.7349 EPtot = -18974.9406 - BOND = 29.7324 ANGLE = 21.7468 DIHED = 18.6217 - 1-4 NB = 14.3194 1-4 EEL = -641.9034 VDWAALS = 2821.4453 - EELEC = -21238.9027 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60011.0580 - Density = 0.9891 - DV/DL = -28.5025 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 492000 TIME(PS) = 1004.000 TEMP(K) = 310.10 PRESS = 0.0 - Etot = -15308.3346 EKtot = 3666.6060 EPtot = -18974.9406 - BOND = 29.7324 ANGLE = 21.7468 DIHED = 18.6217 - 1-4 NB = 14.3194 1-4 EEL = -641.9034 VDWAALS = 2821.4453 - EELEC = -21238.9027 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60011.0580 - Density = 0.9904 - DV/DL = -28.5025 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 248.84 - SC_Etot= 5.1921 SC_EKtot= 5.1921 SC_EPtot = 0.0000 - SC_BOND= 3.1076 SC_ANGLE= 3.5442 SC_DIHED = 3.7812 - SC_14NB= 0.4422 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 493000 TIME(PS) = 1006.000 TEMP(K) = 297.06 PRESS = 0.0 - Etot = -15515.5441 EKtot = 3506.1733 EPtot = -19021.7174 - BOND = 27.6239 ANGLE = 16.7613 DIHED = 15.4944 - 1-4 NB = 14.6170 1-4 EEL = -640.7897 VDWAALS = 2804.9933 - EELEC = -21260.4176 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60015.7630 - Density = 0.9891 - DV/DL = -17.1512 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 493000 TIME(PS) = 1006.000 TEMP(K) = 297.01 PRESS = 0.0 - Etot = -15509.9786 EKtot = 3511.7388 EPtot = -19021.7174 - BOND = 27.6239 ANGLE = 16.7613 DIHED = 15.4944 - 1-4 NB = 14.6170 1-4 EEL = -640.7897 VDWAALS = 2804.9933 - EELEC = -21260.4176 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60015.7630 - Density = 0.9903 - DV/DL = -17.1512 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 283.46 - SC_Etot= 5.9146 SC_EKtot= 5.9146 SC_EPtot = 0.0000 - SC_BOND= 3.0068 SC_ANGLE= 1.9439 SC_DIHED = 3.4701 - SC_14NB= 0.2836 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 494000 TIME(PS) = 1008.000 TEMP(K) = 297.29 PRESS = 0.0 - Etot = -15519.7528 EKtot = 3508.9216 EPtot = -19028.6745 - BOND = 27.7883 ANGLE = 34.0530 DIHED = 12.2015 - 1-4 NB = 13.3840 1-4 EEL = -640.7116 VDWAALS = 2873.0344 - EELEC = -21348.4240 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60196.4701 - Density = 0.9861 - DV/DL = -7.7299 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 494000 TIME(PS) = 1008.000 TEMP(K) = 297.18 PRESS = 0.0 - Etot = -15514.8292 EKtot = 3513.8452 EPtot = -19028.6745 - BOND = 27.7883 ANGLE = 34.0530 DIHED = 12.2015 - 1-4 NB = 13.3840 1-4 EEL = -640.7116 VDWAALS = 2873.0344 - EELEC = -21348.4240 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60196.4701 - Density = 0.9873 - DV/DL = -7.7299 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 276.96 - SC_Etot= 5.7790 SC_EKtot= 5.7790 SC_EPtot = 0.0000 - SC_BOND= 4.4430 SC_ANGLE= 2.8493 SC_DIHED = 3.2172 - SC_14NB= 1.8373 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 495000 TIME(PS) = 1010.000 TEMP(K) = 298.01 PRESS = 0.0 - Etot = -15568.2531 EKtot = 3517.3755 EPtot = -19085.6286 - BOND = 29.2327 ANGLE = 21.1849 DIHED = 17.2219 - 1-4 NB = 15.0680 1-4 EEL = -634.6400 VDWAALS = 2812.7862 - EELEC = -21346.4824 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60081.4847 - Density = 0.9880 - DV/DL = -26.9591 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 495000 TIME(PS) = 1010.000 TEMP(K) = 298.13 PRESS = 0.0 - Etot = -15560.5544 EKtot = 3525.0742 EPtot = -19085.6286 - BOND = 29.2327 ANGLE = 21.1849 DIHED = 17.2219 - 1-4 NB = 15.0680 1-4 EEL = -634.6400 VDWAALS = 2812.7862 - EELEC = -21346.4824 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60081.4847 - Density = 0.9892 - DV/DL = -26.9591 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 377.54 - SC_Etot= 7.8775 SC_EKtot= 7.8775 SC_EPtot = 0.0000 - SC_BOND= 1.5380 SC_ANGLE= 4.6164 SC_DIHED = 6.6343 - SC_14NB= 0.4207 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 496000 TIME(PS) = 1012.000 TEMP(K) = 294.45 PRESS = 0.0 - Etot = -15400.7001 EKtot = 3475.3777 EPtot = -18876.0777 - BOND = 27.0716 ANGLE = 17.1906 DIHED = 14.2032 - 1-4 NB = 15.0538 1-4 EEL = -630.9912 VDWAALS = 2769.6813 - EELEC = -21088.2871 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60426.2251 - Density = 0.9823 - DV/DL = -19.1238 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 496000 TIME(PS) = 1012.000 TEMP(K) = 294.20 PRESS = 0.0 - Etot = -15397.5001 EKtot = 3478.5776 EPtot = -18876.0777 - BOND = 27.0716 ANGLE = 17.1906 DIHED = 14.2032 - 1-4 NB = 15.0538 1-4 EEL = -630.9912 VDWAALS = 2769.6813 - EELEC = -21088.2871 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60426.2251 - Density = 0.9836 - DV/DL = -19.1238 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 163.35 - SC_Etot= 3.4084 SC_EKtot= 3.4084 SC_EPtot = 0.0000 - SC_BOND= 1.9747 SC_ANGLE= 3.5603 SC_DIHED = 3.5528 - SC_14NB= 0.4571 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 497000 TIME(PS) = 1014.000 TEMP(K) = 302.67 PRESS = 0.0 - Etot = -15356.6550 EKtot = 3572.3423 EPtot = -18928.9973 - BOND = 29.9552 ANGLE = 17.1138 DIHED = 18.7957 - 1-4 NB = 18.3248 1-4 EEL = -648.4766 VDWAALS = 2697.6636 - EELEC = -21062.3739 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60758.1168 - Density = 0.9770 - DV/DL = 0.2860 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 497000 TIME(PS) = 1014.000 TEMP(K) = 302.59 PRESS = 0.0 - Etot = -15351.2353 EKtot = 3577.7620 EPtot = -18928.9973 - BOND = 29.9552 ANGLE = 17.1138 DIHED = 18.7957 - 1-4 NB = 18.3248 1-4 EEL = -648.4766 VDWAALS = 2697.6636 - EELEC = -21062.3739 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60758.1168 - Density = 0.9782 - DV/DL = 0.2860 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 289.31 - SC_Etot= 6.0365 SC_EKtot= 6.0365 SC_EPtot = 0.0000 - SC_BOND= 3.9810 SC_ANGLE= 3.5407 SC_DIHED = 2.8581 - SC_14NB= 0.5031 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 498000 TIME(PS) = 1016.000 TEMP(K) = 303.06 PRESS = 0.0 - Etot = -15405.7066 EKtot = 3576.9558 EPtot = -18982.6625 - BOND = 29.1294 ANGLE = 17.9102 DIHED = 16.4894 - 1-4 NB = 16.0455 1-4 EEL = -639.9659 VDWAALS = 2722.5236 - EELEC = -21144.7947 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60272.9687 - Density = 0.9848 - DV/DL = -20.3209 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 498000 TIME(PS) = 1016.000 TEMP(K) = 302.88 PRESS = 0.0 - Etot = -15401.4364 EKtot = 3581.2261 EPtot = -18982.6625 - BOND = 29.1294 ANGLE = 17.9102 DIHED = 16.4894 - 1-4 NB = 16.0455 1-4 EEL = -639.9659 VDWAALS = 2722.5236 - EELEC = -21144.7947 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60272.9687 - Density = 0.9861 - DV/DL = -20.3209 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 286.31 - SC_Etot= 5.9740 SC_EKtot= 5.9740 SC_EPtot = 0.0000 - SC_BOND= 3.4085 SC_ANGLE= 3.0809 SC_DIHED = 2.9839 - SC_14NB= 0.4359 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 499000 TIME(PS) = 1018.000 TEMP(K) = 298.60 PRESS = 0.0 - Etot = -15602.6386 EKtot = 3524.3086 EPtot = -19126.9472 - BOND = 30.2276 ANGLE = 34.1097 DIHED = 14.6906 - 1-4 NB = 15.9025 1-4 EEL = -640.6575 VDWAALS = 2832.1043 - EELEC = -21413.3245 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60116.8029 - Density = 0.9874 - DV/DL = -14.5889 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 499000 TIME(PS) = 1018.000 TEMP(K) = 298.35 PRESS = 0.0 - Etot = -15599.2846 EKtot = 3527.6626 EPtot = -19126.9472 - BOND = 30.2276 ANGLE = 34.1097 DIHED = 14.6906 - 1-4 NB = 15.9025 1-4 EEL = -640.6575 VDWAALS = 2832.1043 - EELEC = -21413.3245 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60116.8029 - Density = 0.9886 - DV/DL = -14.5889 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 199.23 - SC_Etot= 4.1571 SC_EKtot= 4.1571 SC_EPtot = 0.0000 - SC_BOND= 3.7766 SC_ANGLE= 1.0040 SC_DIHED = 7.7108 - SC_14NB= 0.4952 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 -34.15010 -wrapping first mol.: 0.00000 0.00000 -34.15010 - -| TI region 1 - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 301.44 PRESS = 0.0 - Etot = -15426.3669 EKtot = 3557.8945 EPtot = -18984.2614 - BOND = 31.4297 ANGLE = 15.8012 DIHED = 14.1307 - 1-4 NB = 13.6867 1-4 EEL = -644.7170 VDWAALS = 2795.9225 - EELEC = -21210.5152 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60130.8565 - Density = 0.9872 - DV/DL = -26.6039 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 301.14 PRESS = 0.0 - Etot = -15423.5915 EKtot = 3560.6699 EPtot = -18984.2614 - BOND = 31.4297 ANGLE = 15.8012 DIHED = 14.1307 - 1-4 NB = 13.6867 1-4 EEL = -644.7170 VDWAALS = 2795.9225 - EELEC = -21210.5152 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60130.8565 - Density = 0.9884 - DV/DL = -26.6039 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 174.74 - SC_Etot= 3.6461 SC_EKtot= 3.6461 SC_EPtot = 0.0000 - SC_BOND= 1.6699 SC_ANGLE= 3.7575 SC_DIHED = 6.0403 - SC_14NB= 1.1338 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.89 PRESS = 0.0 - Etot = -15479.5422 EKtot = 3527.7822 EPtot = -19007.3244 - BOND = 28.6733 ANGLE = 20.0577 DIHED = 17.0818 - 1-4 NB = 15.1584 1-4 EEL = -640.3935 VDWAALS = 2778.9346 - EELEC = -21226.8367 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60075.3856 - Density = 0.9881 - DV/DL = -19.1854 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.77 PRESS = 0.0 - Etot = 78.8781 EKtot = 44.5163 EPtot = 65.9828 - BOND = 3.8113 ANGLE = 3.4760 DIHED = 3.4960 - 1-4 NB = 1.4127 1-4 EEL = 4.2280 VDWAALS = 69.1670 - EELEC = 107.9270 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 337.2640 - Density = 0.0056 - DV/DL = 7.8336 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.84 PRESS = 0.0 - Etot = -15473.9343 EKtot = 3533.3901 EPtot = -19007.3244 - BOND = 28.6733 ANGLE = 20.0577 DIHED = 17.0818 - 1-4 NB = 15.1584 1-4 EEL = -640.3935 VDWAALS = 2778.9346 - EELEC = -21226.8367 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60075.3856 - Density = 0.9893 - DV/DL = -19.1854 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 303.86 - SC_Etot= 16.9247 SC_EKtot= 6.3401 SC_EPtot = 10.5846 - SC_BOND= 2.7707 SC_ANGLE= 3.2243 SC_DIHED = 4.0999 - SC_14NB= 0.5975 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.77 PRESS = 0.0 - Etot = 78.9176 EKtot = 44.5605 EPtot = 65.9828 - BOND = 3.8113 ANGLE = 3.4760 DIHED = 3.4960 - 1-4 NB = 1.4127 1-4 EEL = 4.2280 VDWAALS = 69.1670 - EELEC = 107.9270 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 337.2640 - Density = 0.0056 - DV/DL = 7.8336 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 94.07 - SC_Etot= 3.1724 SC_EKtot= 1.9629 SC_EPtot = 2.4875 - SC_BOND= 1.4566 SC_ANGLE= 1.4377 SC_DIHED = 1.0183 - SC_14NB= 0.2897 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.77 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -18.9956 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3358 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -18.9956 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 500000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.41 PRESS = 0.0 - Etot = -15497.8243 EKtot = 3522.0895 EPtot = -19019.9138 - BOND = 28.6664 ANGLE = 20.1321 DIHED = 17.2613 - 1-4 NB = 15.2365 1-4 EEL = -640.1935 VDWAALS = 2785.2878 - EELEC = -21246.3045 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60078.3347 - Density = 0.9881 - DV/DL = -19.3574 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.93 PRESS = 0.0 - Etot = 151.2172 EKtot = 58.1989 EPtot = 114.1164 - BOND = 3.8201 ANGLE = 3.5603 DIHED = 3.5376 - 1-4 NB = 1.4500 1-4 EEL = 4.3139 VDWAALS = 80.6183 - EELEC = 172.6306 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 374.7319 - Density = 0.0062 - DV/DL = 8.0248 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 500000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.35 PRESS = 0.0 - Etot = -15492.2590 EKtot = 3527.6548 EPtot = -19019.9138 - BOND = 28.6664 ANGLE = 20.1321 DIHED = 17.2613 - 1-4 NB = 15.2365 1-4 EEL = -640.1935 VDWAALS = 2785.2878 - EELEC = -21246.3045 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60078.3347 - Density = 0.9893 - DV/DL = -19.3574 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 302.45 - SC_Etot= 16.9570 SC_EKtot= 6.3109 SC_EPtot = 10.6461 - SC_BOND= 2.8177 SC_ANGLE= 3.1514 SC_DIHED = 4.1857 - SC_14NB= 0.5989 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.93 PRESS = 0.0 - Etot = 151.2630 EKtot = 58.2559 EPtot = 114.1164 - BOND = 3.8201 ANGLE = 3.5603 DIHED = 3.5376 - 1-4 NB = 1.4500 1-4 EEL = 4.3139 VDWAALS = 80.6183 - EELEC = 172.6306 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 374.7319 - Density = 0.0062 - DV/DL = 8.0248 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 94.38 - SC_Etot= 3.2304 SC_EKtot= 1.9692 SC_EPtot = 2.5397 - SC_BOND= 1.5354 SC_ANGLE= 1.3926 SC_DIHED = 1.0723 - SC_14NB= 0.2929 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 500000 STEPS - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.93 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -19.1645 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3358 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -19.1645 - ------------------------------------------------------------------------------ - -| MC Barostat: 5000 volume changes attempted. -| MC Barostat: 1962 changes successful ( 39.24%) - ------------------------------------------------------------------------------ - --------------------------------------------------------------------------------- - 5. TIMINGS --------------------------------------------------------------------------------- - -| NonSetup CPU Time in Major Routines: -| -| Routine Sec % -| ------------------------------ -| Nonbond 224.37 81.51 -| Bond 0.00 0.00 -| Angle 0.00 0.00 -| Dihedral 0.00 0.00 -| Shake 5.05 1.83 -| RunMD 43.97 15.98 -| Other 1.86 0.68 -| ------------------------------ -| Total 275.26 - -| PME Nonbond Pairlist CPU Time: -| -| Routine Sec % -| --------------------------------- -| Set Up Cit 0.00 0.00 -| Build List 0.00 0.00 -| --------------------------------- -| Total 0.00 0.00 - -| PME Direct Force CPU Time: -| -| Routine Sec % -| --------------------------------- -| NonBonded Calc 0.00 0.00 -| Exclude Masked 0.00 0.00 -| Other 0.40 0.14 -| --------------------------------- -| Total 0.40 0.14 - -| PME Reciprocal Force CPU Time: -| -| Routine Sec % -| --------------------------------- -| 1D bspline 0.00 0.00 -| Grid Charges 0.00 0.00 -| Scalar Sum 0.00 0.00 -| Gradient Sum 0.00 0.00 -| FFT 0.00 0.00 -| --------------------------------- -| Total 0.00 0.00 - -| Final Performance Info: -| ----------------------------------------------------- -| Average timings for last 68000 steps: -| Elapsed(s) = 37.83 Per Step(ms) = 0.56 -| ns/day = 310.64 seconds/ns = 278.13 -| -| Average timings for all steps: -| Elapsed(s) = 277.79 Per Step(ms) = 0.56 -| ns/day = 311.03 seconds/ns = 277.79 -| ----------------------------------------------------- - -| Setup CPU time: 2.70 seconds -| NonSetup CPU time: 275.26 seconds -| Total CPU time: 277.96 seconds 0.08 hours - -| Setup wall time: 2 seconds -| NonSetup wall time: 278 seconds -| Total wall time: 280 seconds 0.08 hours diff --git a/src/alchemtest/amber/simplesolvated/vdw/0.68392/ti-0.68392.out.tar.bz2 b/src/alchemtest/amber/simplesolvated/vdw/0.68392/ti-0.68392.out.tar.bz2 new file mode 100644 index 0000000000000000000000000000000000000000..7e8e9af5f34138f33a8fd7be2615630346c45d32 GIT binary patch literal 64958 zcma%hcUTk68!akI6#;3XN$;VA7Ex3>p?3^T5CQ}U5UGM#=p`To2!x`Pgc1l!2%)3W zOF#)t2%v!UqDZmp<@-JN{(s-yeP?!_nX_k~*)ntH)pzl~s-_2(v4^Hd#Qi$Q^Y>BV zzkf%xuz&x4KKl3J=f8jdju{yk7#WzovPDH17}%t~Fff#M#^>35XE=9@;f(5;TeqcH znOei^sQ$uNSkEXhuz6nUVqoyAc+J4daIWk;599IKJOkJa&(5?D80&+&cf6 zf#DL2fq{Y9l#}y}%5BLFv$At9x*wlsxTHtdIc>PPnBwBfz#sxFlG9-bKl6@(wc#;? 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------------------------------------------------------- - -| PMEMD implementation of SANDER, Release 16 - -| Run on 09/25/2017 at 15:28:27 - -| Executable path: /software/amber16_latest_patched/bin/pmemd.cuda -| Working directory: /free_energy/17124-1~18637-1/solvated/vdw/0.88495 -| Hostname: stxcompute005 - - [-O]verwriting output - -File Assignments: -| MDIN: ti.in -| MDOUT: ti-0.88495.out -| INPCRD: heat-0.88495.rst7 -| PARM: ti.parm7 -| RESTRT: ti-0.88495.rst7 -| REFC: heat-0.88495.rst7 -| MDVEL: mdvel -| MDEN: ti-0.88495.en -| MDCRD: ti-0.88495.nc -| MDINFO: ti-0.88495.info -| MDFRC: mdfrc - - - Here is the input file: - -TI/FEP, NpT, vdW+bonded transformation - &cntrl - ! please adjust namelist parameters to your needs! - - ! parameters for general MD - imin = 0, nstlim = 500000, irest = 1, ntx = 5, dt = 0.002, - ntt = 3, temp0 = 298.0, gamma_ln = 2.0, ig = -1, - ntb = 2, - ntp = 1, barostat = 2, pres0 = 1.01325, taup = 2.0, - ntwe = 1000, ntwx = 10000, ntpr = 1000, ntwr = 50000, ntave = 50000, - ioutfm = 1, iwrap = 1, ntxo = 2, - - ! parameters for alchemical free energy simulation - ntc = 2, ntf = 1, - noshakemask = ':1,2', - - icfe = 1, ifsc = 1, clambda = 0.88495, scalpha = 0.5, scbeta = 12.0, - ifmbar = 0, bar_intervall = 500, bar_l_min = 0.0, bar_l_max = 1.0, - bar_l_incr = 0.1, ! ntpr = bar_intervall for alchemical analysis tool - - timask1=':1', timask2=':2', -scmask1='', -scmask2=':2@C28,O29,C30,H50,H51,H52,H53', - crgmask = '', - / - &ewald - / - - -Note: ig = -1. Setting random seed to 937610 based on wallclock time in - microseconds. -| irandom = 1, using AMBER's internal random number generator (default). - -|--------------------- INFORMATION ---------------------- -| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. -| Version 16.0.0 -| -| 02/25/2016 -| -| Implementation by: -| Ross C. Walker (SDSC) -| Scott Le Grand (nVIDIA) -| -| Precision model in use: -| [SPFP] - Single Precision Forces, 64-bit Fixed Point -| Accumulation. (Default) -| -|-------------------------------------------------------- - -|----------------- CITATION INFORMATION ----------------- -| -| When publishing work that utilized the CUDA version -| of AMBER, please cite the following in addition to -| the regular AMBER citations: -| -| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan -| Poole; Scott Le Grand; Ross C. Walker "Routine -| microsecond molecular dynamics simulations with -| AMBER - Part II: Particle Mesh Ewald", J. Chem. -| Theory Comput., 2013, 9 (9), pp3878-3888, -| DOI: 10.1021/ct400314y. -| -| - Andreas W. Goetz; Mark J. Williamson; Dong Xu; -| Duncan Poole; Scott Le Grand; Ross C. Walker -| "Routine microsecond molecular dynamics simulations -| with AMBER - Part I: Generalized Born", J. Chem. -| Theory Comput., 2012, 8 (5), pp1542-1555. -| -| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker -| "SPFP: Speed without compromise - a mixed precision -| model for GPU accelerated molecular dynamics -| simulations.", Comp. Phys. Comm., 2013, 184 -| pp374-380, DOI: 10.1016/j.cpc.2012.09.022 -| -|-------------------------------------------------------- - -|------------------- GPU DEVICE INFO -------------------- -| -| CUDA_VISIBLE_DEVICES: 3 -| CUDA Capable Devices Detected: 1 -| CUDA Device ID in use: 0 -| CUDA Device Name: GeForce GTX 1080 Ti -| CUDA Device Global Mem Size: 11172 MB -| CUDA Device Num Multiprocessors: 28 -| CUDA Device Core Freq: 1.58 GHz -| -|-------------------------------------------------------- - - -| Conditional Compilation Defines Used: -| PUBFFT -| BINTRAJ -| CUDA -| EMIL - -| Largest sphere to fit in unit cell has radius = 17.062 - -| New format PARM file being parsed. -| Version = 1.000 Date = 09/25/17 Time = 14:55:59 - -| Note: 1-4 EEL scale factors are being read from the topology file. - -| Note: 1-4 VDW scale factors are being read from the topology file. -| Duplicated 0 dihedrals - -| Duplicated 0 dihedrals - --------------------------------------------------------------------------------- - 1. RESOURCE USE: --------------------------------------------------------------------------------- - - getting box info from netcdf restart file - NATOM = 5979 NTYPES = 16 NBONH = 5922 MBONA = 59 - NTHETH = 86 MTHETA = 80 NPHIH = 132 MPHIA = 124 - NHPARM = 0 NPARM = 0 NNB = 8319 NRES = 1962 - NBONA = 59 NTHETA = 80 NPHIA = 124 NUMBND = 21 - NUMANG = 31 NPTRA = 21 NATYP = 17 NPHB = 1 - IFBOX = 1 NMXRS = 53 IFCAP = 0 NEXTRA = 0 - NCOPY = 0 - -| Coordinate Index Table dimensions: 9 9 7 -| Direct force subcell size = 4.5418 4.7790 4.8749 - - BOX TYPE: RECTILINEAR - --------------------------------------------------------------------------------- - 2. CONTROL DATA FOR THE RUN --------------------------------------------------------------------------------- - -L0 - -General flags: - imin = 0, nmropt = 0 - -Nature and format of input: - ntx = 5, irest = 1, ntrx = 1 - -Nature and format of output: - ntxo = 2, ntpr = 1000, ntrx = 1, ntwr = 50000 - iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 1000 - ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 - -Potential function: - ntf = 1, ntb = 2, igb = 0, nsnb = 25 - ipol = 0, gbsa = 0, iesp = 0 - dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 - -Frozen or restrained atoms: - ibelly = 0, ntr = 0 - -Molecular dynamics: - nstlim = 500000, nscm = 1000, nrespa = 1 - t = 0.00000, dt = 0.00200, vlimit = -1.00000 - -Langevin dynamics temperature regulation: - ig = 937610 - temp0 = 298.00000, tempi = 0.00000, gamma_ln= 2.00000 - -Pressure regulation: - ntp = 1 - pres0 = 1.01325, comp = 44.60000, taup = 2.00000 - Monte-Carlo Barostat: - mcbarint = 100 - -SHAKE: - ntc = 2, jfastw = 0 - tol = 0.00001 - -Free energy options: - icfe = 1, ifsc = 1, klambda = 1 - clambda = 0.8850, scalpha = 0.5000, scbeta = 12.0000 - sceeorder = 2 - dynlmb = 0.0000 logdvdl = 0 - -| Intermolecular bonds treatment: -| no_intermolecular_bonds = 1 - -| Energy averages sample interval: -| ene_avg_sampling = 1 - -Ewald parameters: - verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 - vdwmeth = 1, eedmeth = 1, netfrc = 1 - Box X = 40.877 Box Y = 43.011 Box Z = 34.124 - Alpha = 90.000 Beta = 90.000 Gamma = 90.000 - NFFT1 = 48 NFFT2 = 48 NFFT3 = 36 - Cutoff= 8.000 Tol =0.100E-04 - Ewald Coefficient = 0.34864 - Interpolation order = 4 - TI Mask 1 :1; matches 46 atoms - TI Mask 2 :2; matches 53 atoms - TI region 1: 5926 atoms - TI region 2: 5933 atoms - SC Mask 2 :2@C28,O29,C30,H50,H51,H52,H53; matches 7 atoms - Noshake mask :1,2; matches 99 atoms. -| MONTE CARLO BAROSTAT IMPORTANT NOTE: -| The Monte-Carlo barostat does not require the virial to adjust the system volume. -| Since it is an expensive calculation, it is skipped for efficiency. A side-effect -| is that the reported pressure is always 0 because it is not calculated. - --------------------------------------------------------------------------------- - 3. ATOMIC COORDINATES AND VELOCITIES --------------------------------------------------------------------------------- - -L0 - begin time read from input coords = 20.000 ps - - - Molecule 1 is partially softcore - Molecule 2 is partially softcore - Number of triangulated 3-point waters found: 1960 - Removing shake constraints from C27 L0 1 -- H44 L0 1 - Removing shake constraints from C27 L0 1 -- H45 L0 1 - Removing shake constraints from C27 L0 1 -- H46 L0 1 - Removing shake constraints from C25 L0 1 -- H43 L0 1 - Removing shake constraints from C21 L0 1 -- H42 L0 1 - Removing shake constraints from C20 L0 1 -- H39 L0 1 - Removing shake constraints from C20 L0 1 -- H40 L0 1 - Removing shake constraints from C20 L0 1 -- H41 L0 1 - Removing shake constraints from C16 L0 1 -- H37 L0 1 - Removing shake constraints from C16 L0 1 -- H38 L0 1 - Removing shake constraints from N13 L0 1 -- H36 L0 1 - Removing shake constraints from N9 L0 1 -- H35 L0 1 - Removing shake constraints from N9 L0 1 -- H34 L0 1 - Removing shake constraints from C7 L0 1 -- H33 L0 1 - Removing shake constraints from C2 L0 1 -- H31 L0 1 - Removing shake constraints from C2 L0 1 -- H32 L0 1 - Removing shake constraints from C1 L0 1 -- H28 L0 1 - Removing shake constraints from C1 L0 1 -- H29 L0 1 - Removing shake constraints from C1 L0 1 -- H30 L0 1 - Removing shake constraints from C30 INT 2 -- H52 INT 2 - Removing shake constraints from C30 INT 2 -- H53 INT 2 - Removing shake constraints from C30 INT 2 -- H51 INT 2 - Removing shake constraints from C26 INT 2 -- H47 INT 2 - Removing shake constraints from C26 INT 2 -- H48 INT 2 - Removing shake constraints from C26 INT 2 -- H49 INT 2 - Removing shake constraints from C24 INT 2 -- H46 INT 2 - Removing shake constraints from N27 INT 2 -- H50 INT 2 - Removing shake constraints from C21 INT 2 -- H45 INT 2 - Removing shake constraints from C20 INT 2 -- H42 INT 2 - Removing shake constraints from C20 INT 2 -- H43 INT 2 - Removing shake constraints from C20 INT 2 -- H44 INT 2 - Removing shake constraints from C16 INT 2 -- H40 INT 2 - Removing shake constraints from C16 INT 2 -- H41 INT 2 - Removing shake constraints from N13 INT 2 -- H39 INT 2 - Removing shake constraints from N9 INT 2 -- H38 INT 2 - Removing shake constraints from N9 INT 2 -- H37 INT 2 - Removing shake constraints from C7 INT 2 -- H36 INT 2 - Removing shake constraints from C2 INT 2 -- H34 INT 2 - Removing shake constraints from C2 INT 2 -- H35 INT 2 - Removing shake constraints from C1 INT 2 -- H31 INT 2 - Removing shake constraints from C1 INT 2 -- H32 INT 2 - Removing shake constraints from C1 INT 2 -- H33 INT 2 - WARNING: SHAKEn bond for atoms 69 96 is partially softcore. - Coordinates for common atoms will be synchronized from V0. - Consider using noshake mask or disabling SHAKE. - - Number of shake restraints removed in TI region 1 : 19 - Number of shake restraints removed in TI region 2 : 23 - - Sum of charges for TI region 1 = 0.00001100 - Forcing neutrality... - - - Sum of charges for TI region 2 = 0.00001100 - Forcing neutrality... - -| Dynamic Memory, Types Used: -| Reals 428528 -| Integers 233929 - -| Nonbonded Pairs Initial Allocation: 998642 - -| GPU memory information (estimate): -| KB of GPU memory in use: 34015 -| KB of CPU memory in use: 7999 - --------------------------------------------------------------------------------- - 4. RESULTS --------------------------------------------------------------------------------- - - --------------------------------------------------- - APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION - using 5000.0 points per unit in tabled values - TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff -| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 -| CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960 - --------------------------------------------------- -|--------------------------------------------------- -| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION -| with 50.0 points per unit in tabled values -| Relative Error Limit not exceeded for r .gt. 2.47 -| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION -| with 50.0 points per unit in tabled values -| Relative Error Limit not exceeded for r .gt. 2.89 -|--------------------------------------------------- - DOF for the SC part 2 of the system: 21 - -| TI region 1 - - - NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 284.05 PRESS = 0.0 - Etot = -16271.5724 EKtot = 3352.6050 EPtot = -19624.1773 - BOND = 16.8586 ANGLE = 17.8683 DIHED = 11.4423 - 1-4 NB = 13.4703 1-4 EEL = -633.1752 VDWAALS = 3077.2534 - EELEC = -22127.8950 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60797.3847 - Density = 0.9764 - DV/DL = -25.6363 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 284.02 PRESS = 0.0 - Etot = -16266.0345 EKtot = 3358.1428 EPtot = -19624.1773 - BOND = 16.8586 ANGLE = 17.8683 DIHED = 11.4423 - 1-4 NB = 13.4703 1-4 EEL = -633.1752 VDWAALS = 3077.2534 - EELEC = -22127.8950 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60797.3847 - Density = 0.9776 - DV/DL = -25.6363 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 306.15 - SC_Etot= 6.3880 SC_EKtot= 6.3880 SC_EPtot = 0.0000 - SC_BOND= 1.1537 SC_ANGLE= 5.8855 SC_DIHED = 4.4217 - SC_14NB= 0.1044 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 297.58 PRESS = 0.0 - Etot = -15705.4811 EKtot = 3512.3010 EPtot = -19217.7821 - BOND = 20.4846 ANGLE = 21.6522 DIHED = 16.9565 - 1-4 NB = 13.2525 1-4 EEL = -637.4967 VDWAALS = 2769.8022 - EELEC = -21422.4334 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59669.2915 - Density = 0.9948 - DV/DL = -31.9739 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 297.34 PRESS = 0.0 - Etot = -15702.1413 EKtot = 3515.6409 EPtot = -19217.7821 - BOND = 20.4846 ANGLE = 21.6522 DIHED = 16.9565 - 1-4 NB = 13.2525 1-4 EEL = -637.4967 VDWAALS = 2769.8022 - EELEC = -21422.4334 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59669.2915 - Density = 0.9960 - DV/DL = -31.9739 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 163.32 - SC_Etot= 3.4077 SC_EKtot= 3.4077 SC_EPtot = 0.0000 - SC_BOND= 1.3183 SC_ANGLE= 3.7096 SC_DIHED = 3.7684 - SC_14NB= 0.7354 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 294.43 PRESS = 0.0 - Etot = -15599.5674 EKtot = 3475.1897 EPtot = -19074.7571 - BOND = 23.4702 ANGLE = 21.9801 DIHED = 21.9291 - 1-4 NB = 15.7514 1-4 EEL = -642.1304 VDWAALS = 2696.0249 - EELEC = -21211.7825 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59847.2808 - Density = 0.9919 - DV/DL = -39.3646 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 294.48 PRESS = 0.0 - Etot = -15592.8570 EKtot = 3481.9001 EPtot = -19074.7571 - BOND = 23.4702 ANGLE = 21.9801 DIHED = 21.9291 - 1-4 NB = 15.7514 1-4 EEL = -642.1304 VDWAALS = 2696.0249 - EELEC = -21211.7825 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59847.2808 - Density = 0.9931 - DV/DL = -39.3646 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 347.64 - SC_Etot= 7.2536 SC_EKtot= 7.2536 SC_EPtot = 0.0000 - SC_BOND= 2.8204 SC_ANGLE= 1.8560 SC_DIHED = 5.4392 - SC_14NB= 0.4328 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 302.57 PRESS = 0.0 - Etot = -15457.1301 EKtot = 3571.1875 EPtot = -19028.3176 - BOND = 19.4675 ANGLE = 29.8847 DIHED = 17.0779 - 1-4 NB = 14.0739 1-4 EEL = -640.0288 VDWAALS = 2812.4613 - EELEC = -21281.2541 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59586.5769 - Density = 0.9962 - DV/DL = -44.2537 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 302.41 PRESS = 0.0 - Etot = -15452.6979 EKtot = 3575.6196 EPtot = -19028.3176 - BOND = 19.4675 ANGLE = 29.8847 DIHED = 17.0779 - 1-4 NB = 14.0739 1-4 EEL = -640.0288 VDWAALS = 2812.4613 - EELEC = -21281.2541 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59586.5769 - Density = 0.9974 - DV/DL = -44.2537 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 292.81 - SC_Etot= 6.1097 SC_EKtot= 6.1097 SC_EPtot = 0.0000 - SC_BOND= 4.5752 SC_ANGLE= 2.5459 SC_DIHED = 7.0951 - SC_14NB= 0.3253 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 306.28 PRESS = 0.0 - Etot = -15377.1263 EKtot = 3614.9778 EPtot = -18992.1041 - BOND = 26.5427 ANGLE = 28.3788 DIHED = 10.6925 - 1-4 NB = 14.6774 1-4 EEL = -645.3754 VDWAALS = 2788.7372 - EELEC = -21215.7573 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60501.8987 - Density = 0.9811 - DV/DL = -26.4224 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 305.76 PRESS = 0.0 - Etot = -15376.9185 EKtot = 3615.1855 EPtot = -18992.1041 - BOND = 26.5427 ANGLE = 28.3788 DIHED = 10.6925 - 1-4 NB = 14.6774 1-4 EEL = -645.3754 VDWAALS = 2788.7372 - EELEC = -21215.7573 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60501.8987 - Density = 0.9823 - DV/DL = -26.4224 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 166.82 - SC_Etot= 3.4807 SC_EKtot= 3.4807 SC_EPtot = 0.0000 - SC_BOND= 3.8888 SC_ANGLE= 4.9864 SC_DIHED = 3.7409 - SC_14NB= 0.8140 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 295.51 PRESS = 0.0 - Etot = -15508.4323 EKtot = 3487.8704 EPtot = -18996.3027 - BOND = 26.2554 ANGLE = 17.3386 DIHED = 19.8637 - 1-4 NB = 16.9719 1-4 EEL = -645.0791 VDWAALS = 2783.7326 - EELEC = -21215.3858 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59790.5802 - Density = 0.9928 - DV/DL = -28.9156 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 295.41 PRESS = 0.0 - Etot = -15503.4575 EKtot = 3492.8452 EPtot = -18996.3027 - BOND = 26.2554 ANGLE = 17.3386 DIHED = 19.8637 - 1-4 NB = 16.9719 1-4 EEL = -645.0791 VDWAALS = 2783.7326 - EELEC = -21215.3858 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59790.5802 - Density = 0.9940 - DV/DL = -28.9156 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 247.77 - SC_Etot= 5.1699 SC_EKtot= 5.1699 SC_EPtot = 0.0000 - SC_BOND= 3.6651 SC_ANGLE= 4.1121 SC_DIHED = 3.8360 - SC_14NB= 0.7879 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 298.13 PRESS = 0.0 - Etot = -15499.9954 EKtot = 3518.8037 EPtot = -19018.7991 - BOND = 21.8934 ANGLE = 24.6457 DIHED = 16.9208 - 1-4 NB = 17.4182 1-4 EEL = -645.6151 VDWAALS = 2744.7042 - EELEC = -21198.7663 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60304.3778 - Density = 0.9843 - DV/DL = -24.9732 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 297.96 PRESS = 0.0 - Etot = -15495.7942 EKtot = 3523.0049 EPtot = -19018.7991 - BOND = 21.8934 ANGLE = 24.6457 DIHED = 16.9208 - 1-4 NB = 17.4182 1-4 EEL = -645.6151 VDWAALS = 2744.7042 - EELEC = -21198.7663 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60304.3778 - Density = 0.9855 - DV/DL = -24.9732 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 307.97 - SC_Etot= 6.4259 SC_EKtot= 6.4259 SC_EPtot = 0.0000 - SC_BOND= 4.1485 SC_ANGLE= 1.0501 SC_DIHED = 4.6165 - SC_14NB= 0.5554 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 293.03 PRESS = 0.0 - Etot = -15491.1060 EKtot = 3458.6260 EPtot = -18949.7319 - BOND = 21.6955 ANGLE = 18.1698 DIHED = 20.0887 - 1-4 NB = 14.4471 1-4 EEL = -645.0816 VDWAALS = 2714.5850 - EELEC = -21093.6364 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60211.8467 - Density = 0.9858 - DV/DL = -23.8561 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 292.94 PRESS = 0.0 - Etot = -15486.0620 EKtot = 3463.6699 EPtot = -18949.7319 - BOND = 21.6955 ANGLE = 18.1698 DIHED = 20.0887 - 1-4 NB = 14.4471 1-4 EEL = -645.0816 VDWAALS = 2714.5850 - EELEC = -21093.6364 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60211.8467 - Density = 0.9871 - DV/DL = -23.8561 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 292.59 - SC_Etot= 6.1051 SC_EKtot= 6.1051 SC_EPtot = 0.0000 - SC_BOND= 4.5964 SC_ANGLE= 3.9186 SC_DIHED = 2.9926 - SC_14NB= 0.3099 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 307.26 PRESS = 0.0 - Etot = -15530.9789 EKtot = 3626.5667 EPtot = -19157.5455 - BOND = 22.4418 ANGLE = 24.7958 DIHED = 19.3627 - 1-4 NB = 14.9957 1-4 EEL = -645.1446 VDWAALS = 2886.2279 - EELEC = -21480.2247 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60052.4104 - Density = 0.9885 - DV/DL = -28.1286 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 307.40 PRESS = 0.0 - Etot = -15522.9042 EKtot = 3634.6414 EPtot = -19157.5455 - BOND = 22.4418 ANGLE = 24.7958 DIHED = 19.3627 - 1-4 NB = 14.9957 1-4 EEL = -645.1446 VDWAALS = 2886.2279 - EELEC = -21480.2247 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60052.4104 - Density = 0.9897 - DV/DL = -28.1286 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 394.90 - SC_Etot= 8.2399 SC_EKtot= 8.2399 SC_EPtot = 0.0000 - SC_BOND= 0.3734 SC_ANGLE= 0.8147 SC_DIHED = 3.4450 - SC_14NB= 0.4433 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 300.83 PRESS = 0.0 - Etot = -15396.8288 EKtot = 3550.7202 EPtot = -18947.5491 - BOND = 24.3244 ANGLE = 19.5544 DIHED = 17.1972 - 1-4 NB = 15.4248 1-4 EEL = -643.5215 VDWAALS = 2772.0959 - EELEC = -21152.6243 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60586.4765 - Density = 0.9798 - DV/DL = -33.1927 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 300.83 PRESS = 0.0 - Etot = -15390.6233 EKtot = 3556.9258 EPtot = -18947.5491 - BOND = 24.3244 ANGLE = 19.5544 DIHED = 17.1972 - 1-4 NB = 15.4248 1-4 EEL = -643.5215 VDWAALS = 2772.0959 - EELEC = -21152.6243 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60586.4765 - Density = 0.9810 - DV/DL = -33.1927 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 338.47 - SC_Etot= 7.0624 SC_EKtot= 7.0624 SC_EPtot = 0.0000 - SC_BOND= 5.0811 SC_ANGLE= 5.0605 SC_DIHED = 3.5671 - SC_14NB= 0.8506 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 297.67 PRESS = 0.0 - Etot = -15496.2642 EKtot = 3513.3755 EPtot = -19009.6397 - BOND = 21.1094 ANGLE = 23.2384 DIHED = 16.7255 - 1-4 NB = 14.1863 1-4 EEL = -634.5899 VDWAALS = 2721.8217 - EELEC = -21172.1311 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60708.4946 - Density = 0.9778 - DV/DL = -44.2483 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 297.59 PRESS = 0.0 - Etot = -15491.0196 EKtot = 3518.6201 EPtot = -19009.6397 - BOND = 21.1094 ANGLE = 23.2384 DIHED = 16.7255 - 1-4 NB = 14.1863 1-4 EEL = -634.5899 VDWAALS = 2721.8217 - EELEC = -21172.1311 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60708.4946 - Density = 0.9790 - DV/DL = -44.2483 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 294.38 - SC_Etot= 6.1423 SC_EKtot= 6.1423 SC_EPtot = 0.0000 - SC_BOND= 1.2489 SC_ANGLE= 2.6378 SC_DIHED = 4.7950 - SC_14NB= 0.6171 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 303.63 PRESS = 0.0 - Etot = -15484.9964 EKtot = 3583.6877 EPtot = -19068.6842 - BOND = 26.2498 ANGLE = 14.0145 DIHED = 16.2483 - 1-4 NB = 14.7924 1-4 EEL = -644.0501 VDWAALS = 2869.0003 - EELEC = -21364.9394 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60390.6728 - Density = 0.9829 - DV/DL = -35.2281 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 303.42 PRESS = 0.0 - Etot = -15481.1586 EKtot = 3587.5256 EPtot = -19068.6842 - BOND = 26.2498 ANGLE = 14.0145 DIHED = 16.2483 - 1-4 NB = 14.7924 1-4 EEL = -644.0501 VDWAALS = 2869.0003 - EELEC = -21364.9394 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60390.6728 - Density = 0.9841 - DV/DL = -35.2281 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 261.17 - SC_Etot= 5.4495 SC_EKtot= 5.4495 SC_EPtot = 0.0000 - SC_BOND= 3.3326 SC_ANGLE= 7.9890 SC_DIHED = 5.3795 - SC_14NB= 0.2992 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 301.64 PRESS = 0.0 - Etot = -15512.0848 EKtot = 3560.2268 EPtot = -19072.3116 - BOND = 20.6106 ANGLE = 21.9227 DIHED = 16.0960 - 1-4 NB = 15.7863 1-4 EEL = -637.3847 VDWAALS = 2804.9163 - EELEC = -21314.2588 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60061.8604 - Density = 0.9883 - DV/DL = -30.0862 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 301.62 PRESS = 0.0 - Etot = -15506.0069 EKtot = 3566.3047 EPtot = -19072.3116 - BOND = 20.6106 ANGLE = 21.9227 DIHED = 16.0960 - 1-4 NB = 15.7863 1-4 EEL = -637.3847 VDWAALS = 2804.9163 - EELEC = -21314.2588 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60061.8604 - Density = 0.9895 - DV/DL = -30.0862 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 311.28 - SC_Etot= 6.4950 SC_EKtot= 6.4950 SC_EPtot = 0.0000 - SC_BOND= 2.2301 SC_ANGLE= 3.7810 SC_DIHED = 4.6259 - SC_14NB= 0.8773 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 302.27 PRESS = 0.0 - Etot = -15484.3267 EKtot = 3567.6685 EPtot = -19051.9951 - BOND = 18.6911 ANGLE = 21.3583 DIHED = 9.7260 - 1-4 NB = 15.9384 1-4 EEL = -641.2815 VDWAALS = 2798.4666 - EELEC = -21274.8941 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60188.3387 - Density = 0.9862 - DV/DL = -21.5982 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 302.27 PRESS = 0.0 - Etot = -15478.0684 EKtot = 3573.9268 EPtot = -19051.9951 - BOND = 18.6911 ANGLE = 21.3583 DIHED = 9.7260 - 1-4 NB = 15.9384 1-4 EEL = -641.2815 VDWAALS = 2798.4666 - EELEC = -21274.8941 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60188.3387 - Density = 0.9874 - DV/DL = -21.5982 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 313.00 - SC_Etot= 6.5309 SC_EKtot= 6.5309 SC_EPtot = 0.0000 - SC_BOND= 5.5657 SC_ANGLE= 3.7485 SC_DIHED = 5.3838 - SC_14NB= 0.7271 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 291.57 PRESS = 0.0 - Etot = -15621.8108 EKtot = 3441.3601 EPtot = -19063.1710 - BOND = 33.3102 ANGLE = 23.7844 DIHED = 14.7353 - 1-4 NB = 13.7436 1-4 EEL = -640.9505 VDWAALS = 2721.8752 - EELEC = -21229.6692 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60194.7897 - Density = 0.9861 - DV/DL = -34.1444 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 291.42 PRESS = 0.0 - Etot = -15617.4971 EKtot = 3445.6738 EPtot = -19063.1710 - BOND = 33.3102 ANGLE = 23.7844 DIHED = 14.7353 - 1-4 NB = 13.7436 1-4 EEL = -640.9505 VDWAALS = 2721.8752 - EELEC = -21229.6692 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60194.7897 - Density = 0.9873 - DV/DL = -34.1444 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 271.30 - SC_Etot= 5.6608 SC_EKtot= 5.6608 SC_EPtot = 0.0000 - SC_BOND= 1.6510 SC_ANGLE= 2.6668 SC_DIHED = 4.8981 - SC_14NB= 0.8092 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 302.19 PRESS = 0.0 - Etot = -15532.6465 EKtot = 3566.7107 EPtot = -19099.3572 - BOND = 19.1353 ANGLE = 16.3544 DIHED = 17.3054 - 1-4 NB = 13.8329 1-4 EEL = -637.7438 VDWAALS = 2833.2203 - EELEC = -21361.4615 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59630.9743 - Density = 0.9955 - DV/DL = -39.9277 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 302.26 PRESS = 0.0 - Etot = -15525.4822 EKtot = 3573.8750 EPtot = -19099.3572 - BOND = 19.1353 ANGLE = 16.3544 DIHED = 17.3054 - 1-4 NB = 13.8329 1-4 EEL = -637.7438 VDWAALS = 2833.2203 - EELEC = -21361.4615 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59630.9743 - Density = 0.9967 - DV/DL = -39.9277 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 437.94 - SC_Etot= 9.1378 SC_EKtot= 9.1378 SC_EPtot = 0.0000 - SC_BOND= 2.5431 SC_ANGLE= 2.0228 SC_DIHED = 5.2656 - SC_14NB= 0.7907 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 296.61 PRESS = 0.0 - Etot = -15467.5232 EKtot = 3500.9099 EPtot = -18968.4331 - BOND = 22.4419 ANGLE = 20.2853 DIHED = 15.4489 - 1-4 NB = 15.5240 1-4 EEL = -642.0656 VDWAALS = 2815.8940 - EELEC = -21215.9616 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59591.2585 - Density = 0.9961 - DV/DL = -32.2705 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 296.33 PRESS = 0.0 - Etot = -15464.6861 EKtot = 3503.7471 EPtot = -18968.4331 - BOND = 22.4419 ANGLE = 20.2853 DIHED = 15.4489 - 1-4 NB = 15.5240 1-4 EEL = -642.0656 VDWAALS = 2815.8940 - EELEC = -21215.9616 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59591.2585 - Density = 0.9973 - DV/DL = -32.2705 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 233.06 - SC_Etot= 4.8630 SC_EKtot= 4.8630 SC_EPtot = 0.0000 - SC_BOND= 1.7817 SC_ANGLE= 5.7461 SC_DIHED = 3.4456 - SC_14NB= 0.5974 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 297.70 PRESS = 0.0 - Etot = -15542.7628 EKtot = 3513.7151 EPtot = -19056.4779 - BOND = 15.5274 ANGLE = 22.1008 DIHED = 22.9117 - 1-4 NB = 14.1431 1-4 EEL = -639.2544 VDWAALS = 2716.1509 - EELEC = -21208.0575 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60192.4918 - Density = 0.9862 - DV/DL = -38.0939 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 297.37 PRESS = 0.0 - Etot = -15540.4794 EKtot = 3515.9985 EPtot = -19056.4779 - BOND = 15.5274 ANGLE = 22.1008 DIHED = 22.9117 - 1-4 NB = 14.1431 1-4 EEL = -639.2544 VDWAALS = 2716.1509 - EELEC = -21208.0575 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60192.4918 - Density = 0.9874 - DV/DL = -38.0939 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 182.08 - SC_Etot= 3.7992 SC_EKtot= 3.7992 SC_EPtot = 0.0000 - SC_BOND= 1.5947 SC_ANGLE= 3.7811 SC_DIHED = 7.6868 - SC_14NB= 0.2474 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 294.14 PRESS = 0.0 - Etot = -15397.3551 EKtot = 3471.7139 EPtot = -18869.0690 - BOND = 21.4314 ANGLE = 28.6096 DIHED = 13.1453 - 1-4 NB = 14.2884 1-4 EEL = -636.6084 VDWAALS = 2653.3511 - EELEC = -20963.2865 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60857.5324 - Density = 0.9754 - DV/DL = -50.2605 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 293.95 PRESS = 0.0 - Etot = -15393.4674 EKtot = 3475.6016 EPtot = -18869.0690 - BOND = 21.4314 ANGLE = 28.6096 DIHED = 13.1453 - 1-4 NB = 14.2884 1-4 EEL = -636.6084 VDWAALS = 2653.3511 - EELEC = -20963.2865 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60857.5324 - Density = 0.9766 - DV/DL = -50.2605 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 258.68 - SC_Etot= 5.3976 SC_EKtot= 5.3976 SC_EPtot = 0.0000 - SC_BOND= 2.5693 SC_ANGLE= 1.9546 SC_DIHED = 6.9999 - SC_14NB= 0.2742 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 290.57 PRESS = 0.0 - Etot = -15497.7332 EKtot = 3429.5908 EPtot = -18927.3241 - BOND = 24.4042 ANGLE = 18.0097 DIHED = 19.9179 - 1-4 NB = 12.6806 1-4 EEL = -640.3430 VDWAALS = 2653.3382 - EELEC = -21015.3316 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61103.7538 - Density = 0.9715 - DV/DL = -27.7669 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 290.34 PRESS = 0.0 - Etot = -15494.4625 EKtot = 3432.8616 EPtot = -18927.3241 - BOND = 24.4042 ANGLE = 18.0097 DIHED = 19.9179 - 1-4 NB = 12.6806 1-4 EEL = -640.3430 VDWAALS = 2653.3382 - EELEC = -21015.3316 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61103.7538 - Density = 0.9727 - DV/DL = -27.7669 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 194.37 - SC_Etot= 4.0557 SC_EKtot= 4.0557 SC_EPtot = 0.0000 - SC_BOND= 7.8117 SC_ANGLE= 6.3164 SC_DIHED = 3.5208 - SC_14NB= 0.2015 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 300.34 PRESS = 0.0 - Etot = -15494.1771 EKtot = 3544.8430 EPtot = -19039.0201 - BOND = 17.0505 ANGLE = 20.4120 DIHED = 14.8643 - 1-4 NB = 15.2018 1-4 EEL = -636.2824 VDWAALS = 2762.3849 - EELEC = -21232.6511 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60534.8524 - Density = 0.9806 - DV/DL = -15.3081 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 300.38 PRESS = 0.0 - Etot = -15487.3697 EKtot = 3551.6504 EPtot = -19039.0201 - BOND = 17.0505 ANGLE = 20.4120 DIHED = 14.8643 - 1-4 NB = 15.2018 1-4 EEL = -636.2824 VDWAALS = 2762.3849 - EELEC = -21232.6511 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60534.8524 - Density = 0.9818 - DV/DL = -15.3081 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 381.32 - SC_Etot= 7.9564 SC_EKtot= 7.9564 SC_EPtot = 0.0000 - SC_BOND= 4.9415 SC_ANGLE= 1.4301 SC_DIHED = 2.8520 - SC_14NB= 0.5808 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 294.12 PRESS = 0.0 - Etot = -15499.9548 EKtot = 3471.4436 EPtot = -18971.3984 - BOND = 18.5613 ANGLE = 24.5416 DIHED = 17.7711 - 1-4 NB = 15.8782 1-4 EEL = -642.7527 VDWAALS = 2838.0305 - EELEC = -21243.4283 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60762.7126 - Density = 0.9769 - DV/DL = -36.0858 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 294.04 PRESS = 0.0 - Etot = -15494.7553 EKtot = 3476.6431 EPtot = -18971.3984 - BOND = 18.5613 ANGLE = 24.5416 DIHED = 17.7711 - 1-4 NB = 15.8782 1-4 EEL = -642.7527 VDWAALS = 2838.0305 - EELEC = -21243.4283 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60762.7126 - Density = 0.9781 - DV/DL = -36.0858 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 291.84 - SC_Etot= 6.0893 SC_EKtot= 6.0893 SC_EPtot = 0.0000 - SC_BOND= 0.4656 SC_ANGLE= 5.7599 SC_DIHED = 4.1017 - SC_14NB= 0.4009 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 297.68 PRESS = 0.0 - Etot = -15497.8911 EKtot = 3513.5195 EPtot = -19011.4106 - BOND = 20.9552 ANGLE = 22.9035 DIHED = 14.1467 - 1-4 NB = 15.8343 1-4 EEL = -642.1021 VDWAALS = 2793.2945 - EELEC = -21236.4427 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59867.3691 - Density = 0.9915 - DV/DL = -24.2884 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 297.28 PRESS = 0.0 - Etot = -15496.4741 EKtot = 3514.9365 EPtot = -19011.4106 - BOND = 20.9552 ANGLE = 22.9035 DIHED = 14.1467 - 1-4 NB = 15.8343 1-4 EEL = -642.1021 VDWAALS = 2793.2945 - EELEC = -21236.4427 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59867.3691 - Density = 0.9927 - DV/DL = -24.2884 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 112.89 - SC_Etot= 2.3554 SC_EKtot= 2.3554 SC_EPtot = 0.0000 - SC_BOND= 2.3681 SC_ANGLE= 1.5129 SC_DIHED = 3.7491 - SC_14NB= 0.7874 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 298.38 PRESS = 0.0 - Etot = -15589.5722 EKtot = 3521.7354 EPtot = -19111.3076 - BOND = 17.3837 ANGLE = 23.7093 DIHED = 18.9163 - 1-4 NB = 14.2674 1-4 EEL = -635.4648 VDWAALS = 2734.7723 - EELEC = -21284.8918 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59728.1972 - Density = 0.9938 - DV/DL = -41.2231 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 298.50 PRESS = 0.0 - Etot = -15581.9416 EKtot = 3529.3660 EPtot = -19111.3076 - BOND = 17.3837 ANGLE = 23.7093 DIHED = 18.9163 - 1-4 NB = 14.2674 1-4 EEL = -635.4648 VDWAALS = 2734.7723 - EELEC = -21284.8918 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59728.1972 - Density = 0.9951 - DV/DL = -41.2231 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 427.95 - SC_Etot= 8.9294 SC_EKtot= 8.9294 SC_EPtot = 0.0000 - SC_BOND= 2.7063 SC_ANGLE= 2.6220 SC_DIHED = 6.8396 - SC_14NB= 0.9411 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 302.41 PRESS = 0.0 - Etot = -15284.0984 EKtot = 3569.3645 EPtot = -18853.4629 - BOND = 20.8555 ANGLE = 19.6661 DIHED = 15.0112 - 1-4 NB = 12.8667 1-4 EEL = -638.4378 VDWAALS = 2633.6473 - EELEC = -20917.0720 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61180.5929 - Density = 0.9702 - DV/DL = -27.5072 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 302.41 PRESS = 0.0 - Etot = -15277.8005 EKtot = 3575.6624 EPtot = -18853.4629 - BOND = 20.8555 ANGLE = 19.6661 DIHED = 15.0112 - 1-4 NB = 12.8667 1-4 EEL = -638.4378 VDWAALS = 2633.6473 - EELEC = -20917.0720 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61180.5929 - Density = 0.9714 - DV/DL = -27.5072 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 336.34 - SC_Etot= 7.0178 SC_EKtot= 7.0178 SC_EPtot = 0.0000 - SC_BOND= 2.2070 SC_ANGLE= 3.5856 SC_DIHED = 4.7564 - SC_14NB= 0.4083 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 298.48 PRESS = 0.0 - Etot = -15411.4127 EKtot = 3522.9690 EPtot = -18934.3817 - BOND = 20.4306 ANGLE = 21.8341 DIHED = 9.1693 - 1-4 NB = 13.2010 1-4 EEL = -633.2928 VDWAALS = 2817.0503 - EELEC = -21182.7744 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60537.4958 - Density = 0.9805 - DV/DL = -24.9839 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 298.33 PRESS = 0.0 - Etot = -15406.9814 EKtot = 3527.4004 EPtot = -18934.3817 - BOND = 20.4306 ANGLE = 21.8341 DIHED = 9.1693 - 1-4 NB = 13.2010 1-4 EEL = -633.2928 VDWAALS = 2817.0503 - EELEC = -21182.7744 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60537.4958 - Density = 0.9818 - DV/DL = -24.9839 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 234.34 - SC_Etot= 4.8897 SC_EKtot= 4.8897 SC_EPtot = 0.0000 - SC_BOND= 2.0791 SC_ANGLE= 2.4661 SC_DIHED = 5.7542 - SC_14NB= 0.3661 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 295.58 PRESS = 0.0 - Etot = -15463.2866 EKtot = 3488.7500 EPtot = -18952.0366 - BOND = 17.6048 ANGLE = 24.5403 DIHED = 16.5008 - 1-4 NB = 15.4982 1-4 EEL = -637.3691 VDWAALS = 2728.7445 - EELEC = -21117.5560 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60346.6620 - Density = 0.9836 - DV/DL = -19.5984 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 295.81 PRESS = 0.0 - Etot = -15454.4710 EKtot = 3497.5657 EPtot = -18952.0366 - BOND = 17.6048 ANGLE = 24.5403 DIHED = 16.5008 - 1-4 NB = 15.4982 1-4 EEL = -637.3691 VDWAALS = 2728.7445 - EELEC = -21117.5560 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60346.6620 - Density = 0.9849 - DV/DL = -19.5984 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 437.55 - SC_Etot= 9.1297 SC_EKtot= 9.1297 SC_EPtot = 0.0000 - SC_BOND= 4.2044 SC_ANGLE= 2.6379 SC_DIHED = 7.1428 - SC_14NB= 1.5982 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 294.48 PRESS = 0.0 - Etot = -15560.4090 EKtot = 3475.6838 EPtot = -19036.0928 - BOND = 24.5527 ANGLE = 23.2100 DIHED = 17.4426 - 1-4 NB = 17.4761 1-4 EEL = -644.2982 VDWAALS = 2818.5804 - EELEC = -21293.0565 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60091.0453 - Density = 0.9878 - DV/DL = -39.2866 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 294.42 PRESS = 0.0 - Etot = -15554.9656 EKtot = 3481.1272 EPtot = -19036.0928 - BOND = 24.5527 ANGLE = 23.2100 DIHED = 17.4426 - 1-4 NB = 17.4761 1-4 EEL = -644.2982 VDWAALS = 2818.5804 - EELEC = -21293.0565 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60091.0453 - Density = 0.9890 - DV/DL = -39.2866 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 288.52 - SC_Etot= 6.0202 SC_EKtot= 6.0202 SC_EPtot = 0.0000 - SC_BOND= 3.3845 SC_ANGLE= 2.4552 SC_DIHED = 7.2403 - SC_14NB= 0.3574 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 302.10 PRESS = 0.0 - Etot = -15489.3622 EKtot = 3565.6238 EPtot = -19054.9860 - BOND = 26.9181 ANGLE = 18.5287 DIHED = 16.5412 - 1-4 NB = 17.2027 1-4 EEL = -649.5567 VDWAALS = 2783.9203 - EELEC = -21268.5404 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60252.3995 - Density = 0.9852 - DV/DL = -27.1697 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 302.12 PRESS = 0.0 - Etot = -15482.8014 EKtot = 3572.1846 EPtot = -19054.9860 - BOND = 26.9181 ANGLE = 18.5287 DIHED = 16.5412 - 1-4 NB = 17.2027 1-4 EEL = -649.5567 VDWAALS = 2783.9203 - EELEC = -21268.5404 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60252.3995 - Density = 0.9864 - DV/DL = -27.1697 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 325.27 - SC_Etot= 6.7868 SC_EKtot= 6.7868 SC_EPtot = 0.0000 - SC_BOND= 0.7807 SC_ANGLE= 5.8294 SC_DIHED = 6.0621 - SC_14NB= 0.5700 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 298.55 PRESS = 0.0 - Etot = -15455.0259 EKtot = 3523.7751 EPtot = -18978.8011 - BOND = 18.4741 ANGLE = 19.9664 DIHED = 14.3358 - 1-4 NB = 15.3770 1-4 EEL = -644.2598 VDWAALS = 2856.9054 - EELEC = -21259.5999 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60164.8643 - Density = 0.9866 - DV/DL = -40.7426 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 298.39 PRESS = 0.0 - Etot = -15450.6790 EKtot = 3528.1221 EPtot = -18978.8011 - BOND = 18.4741 ANGLE = 19.9664 DIHED = 14.3358 - 1-4 NB = 15.3770 1-4 EEL = -644.2598 VDWAALS = 2856.9054 - EELEC = -21259.5999 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60164.8643 - Density = 0.9878 - DV/DL = -40.7426 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 247.48 - SC_Etot= 5.1638 SC_EKtot= 5.1638 SC_EPtot = 0.0000 - SC_BOND= 1.5991 SC_ANGLE= 2.9293 SC_DIHED = 7.8609 - SC_14NB= 0.6713 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 307.30 PRESS = 0.0 - Etot = -15252.8439 EKtot = 3627.0039 EPtot = -18879.8478 - BOND = 17.0360 ANGLE = 20.4501 DIHED = 17.8994 - 1-4 NB = 15.5957 1-4 EEL = -644.6551 VDWAALS = 2731.3734 - EELEC = -21037.5472 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60502.1253 - Density = 0.9811 - DV/DL = -43.1138 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 307.13 PRESS = 0.0 - Etot = -15248.3780 EKtot = 3631.4697 EPtot = -18879.8478 - BOND = 17.0360 ANGLE = 20.4501 DIHED = 17.8994 - 1-4 NB = 15.5957 1-4 EEL = -644.6551 VDWAALS = 2731.3734 - EELEC = -21037.5472 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60502.1253 - Density = 0.9823 - DV/DL = -43.1138 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 228.96 - SC_Etot= 4.7774 SC_EKtot= 4.7774 SC_EPtot = 0.0000 - SC_BOND= 6.3571 SC_ANGLE= 2.5965 SC_DIHED = 6.3960 - SC_14NB= 0.3543 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 299.60 PRESS = 0.0 - Etot = -15374.0748 EKtot = 3536.1582 EPtot = -18910.2330 - BOND = 25.2366 ANGLE = 16.5471 DIHED = 17.6139 - 1-4 NB = 14.6336 1-4 EEL = -640.5403 VDWAALS = 2700.6172 - EELEC = -21044.3411 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60110.1053 - Density = 0.9875 - DV/DL = -8.0843 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 299.64 PRESS = 0.0 - Etot = -15367.3473 EKtot = 3542.8857 EPtot = -18910.2330 - BOND = 25.2366 ANGLE = 16.5471 DIHED = 17.6139 - 1-4 NB = 14.6336 1-4 EEL = -640.5403 VDWAALS = 2700.6172 - EELEC = -21044.3411 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60110.1053 - Density = 0.9887 - DV/DL = -8.0843 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 351.29 - SC_Etot= 7.3299 SC_EKtot= 7.3299 SC_EPtot = 0.0000 - SC_BOND= 2.4933 SC_ANGLE= 2.1055 SC_DIHED = 3.9622 - SC_14NB= 0.9170 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 304.10 PRESS = 0.0 - Etot = -15442.8323 EKtot = 3589.2722 EPtot = -19032.1046 - BOND = 25.2701 ANGLE = 22.8491 DIHED = 19.0828 - 1-4 NB = 15.3185 1-4 EEL = -639.7946 VDWAALS = 2727.8743 - EELEC = -21202.7048 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59933.2978 - Density = 0.9904 - DV/DL = -41.4251 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 304.13 PRESS = 0.0 - Etot = -15436.1358 EKtot = 3595.9688 EPtot = -19032.1046 - BOND = 25.2701 ANGLE = 22.8491 DIHED = 19.0828 - 1-4 NB = 15.3185 1-4 EEL = -639.7946 VDWAALS = 2727.8743 - EELEC = -21202.7048 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59933.2978 - Density = 0.9916 - DV/DL = -41.4251 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 327.55 - SC_Etot= 6.8346 SC_EKtot= 6.8346 SC_EPtot = 0.0000 - SC_BOND= 3.2591 SC_ANGLE= 5.2931 SC_DIHED = 6.7150 - SC_14NB= 0.4985 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 298.79 PRESS = 0.0 - Etot = -15391.1673 EKtot = 3526.5776 EPtot = -18917.7449 - BOND = 19.8853 ANGLE = 23.5986 DIHED = 16.1764 - 1-4 NB = 13.3316 1-4 EEL = -638.6848 VDWAALS = 2759.4880 - EELEC = -21111.5400 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59643.1216 - Density = 0.9952 - DV/DL = -33.0024 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 298.66 PRESS = 0.0 - Etot = -15386.4998 EKtot = 3531.2451 EPtot = -18917.7449 - BOND = 19.8853 ANGLE = 23.5986 DIHED = 16.1764 - 1-4 NB = 13.3316 1-4 EEL = -638.6848 VDWAALS = 2759.4880 - EELEC = -21111.5400 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59643.1216 - Density = 0.9965 - DV/DL = -33.0024 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 232.80 - SC_Etot= 4.8574 SC_EKtot= 4.8574 SC_EPtot = 0.0000 - SC_BOND= 0.7549 SC_ANGLE= 2.9303 SC_DIHED = 4.9499 - SC_14NB= 0.5665 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 303.29 PRESS = 0.0 - Etot = -15336.8006 EKtot = 3579.7629 EPtot = -18916.5636 - BOND = 26.4387 ANGLE = 24.9620 DIHED = 19.1407 - 1-4 NB = 14.7585 1-4 EEL = -644.2893 VDWAALS = 2576.0351 - EELEC = -20933.6093 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60180.6849 - Density = 0.9864 - DV/DL = -41.1345 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 303.29 PRESS = 0.0 - Etot = -15330.4911 EKtot = 3586.0725 EPtot = -18916.5636 - BOND = 26.4387 ANGLE = 24.9620 DIHED = 19.1407 - 1-4 NB = 14.7585 1-4 EEL = -644.2893 VDWAALS = 2576.0351 - EELEC = -20933.6093 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60180.6849 - Density = 0.9876 - DV/DL = -41.1345 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 348.41 - SC_Etot= 7.2697 SC_EKtot= 7.2697 SC_EPtot = 0.0000 - SC_BOND= 2.3903 SC_ANGLE= 8.1856 SC_DIHED = 3.4163 - SC_14NB= 0.1186 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 304.90 PRESS = 0.0 - Etot = -15364.3685 EKtot = 3598.6748 EPtot = -18963.0433 - BOND = 20.2534 ANGLE = 20.6299 DIHED = 16.2088 - 1-4 NB = 15.6149 1-4 EEL = -632.9419 VDWAALS = 2817.5796 - EELEC = -21220.3879 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59952.4211 - Density = 0.9901 - DV/DL = -41.9402 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 304.61 PRESS = 0.0 - Etot = -15361.4407 EKtot = 3601.6025 EPtot = -18963.0433 - BOND = 20.2534 ANGLE = 20.6299 DIHED = 16.2088 - 1-4 NB = 15.6149 1-4 EEL = -632.9419 VDWAALS = 2817.5796 - EELEC = -21220.3879 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59952.4211 - Density = 0.9913 - DV/DL = -41.9402 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 207.00 - SC_Etot= 4.3192 SC_EKtot= 4.3192 SC_EPtot = 0.0000 - SC_BOND= 3.7535 SC_ANGLE= 2.8632 SC_DIHED = 4.1076 - SC_14NB= 0.2035 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 292.51 PRESS = 0.0 - Etot = -15558.1537 EKtot = 3452.5110 EPtot = -19010.6647 - BOND = 25.1909 ANGLE = 23.0231 DIHED = 18.1634 - 1-4 NB = 14.5155 1-4 EEL = -642.0088 VDWAALS = 2832.1453 - EELEC = -21281.6941 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59750.5254 - Density = 0.9935 - DV/DL = -24.7012 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 292.28 PRESS = 0.0 - Etot = -15554.8566 EKtot = 3455.8081 EPtot = -19010.6647 - BOND = 25.1909 ANGLE = 23.0231 DIHED = 18.1634 - 1-4 NB = 14.5155 1-4 EEL = -642.0088 VDWAALS = 2832.1453 - EELEC = -21281.6941 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59750.5254 - Density = 0.9947 - DV/DL = -24.7012 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 190.71 - SC_Etot= 3.9793 SC_EKtot= 3.9793 SC_EPtot = 0.0000 - SC_BOND= 3.7879 SC_ANGLE= 2.7634 SC_DIHED = 8.3970 - SC_14NB= 0.7797 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 294.79 PRESS = 0.0 - Etot = -15576.7668 EKtot = 3479.4265 EPtot = -19056.1933 - BOND = 21.6206 ANGLE = 21.5711 DIHED = 12.9047 - 1-4 NB = 13.3205 1-4 EEL = -639.5374 VDWAALS = 2882.2475 - EELEC = -21368.3203 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59810.9462 - Density = 0.9925 - DV/DL = -39.8683 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 294.57 PRESS = 0.0 - Etot = -15573.2961 EKtot = 3482.8972 EPtot = -19056.1933 - BOND = 21.6206 ANGLE = 21.5711 DIHED = 12.9047 - 1-4 NB = 13.3205 1-4 EEL = -639.5374 VDWAALS = 2882.2475 - EELEC = -21368.3203 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59810.9462 - Density = 0.9937 - DV/DL = -39.8683 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 206.31 - SC_Etot= 4.3048 SC_EKtot= 4.3048 SC_EPtot = 0.0000 - SC_BOND= 1.4198 SC_ANGLE= 1.7293 SC_DIHED = 7.1265 - SC_14NB= 0.6628 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 296.59 PRESS = 0.0 - Etot = -15492.1970 EKtot = 3500.6748 EPtot = -18992.8718 - BOND = 25.3760 ANGLE = 24.5932 DIHED = 20.4480 - 1-4 NB = 12.0984 1-4 EEL = -637.1838 VDWAALS = 2796.2072 - EELEC = -21234.4109 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59846.2605 - Density = 0.9919 - DV/DL = -49.8735 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 296.42 PRESS = 0.0 - Etot = -15488.0457 EKtot = 3504.8262 EPtot = -18992.8718 - BOND = 25.3760 ANGLE = 24.5932 DIHED = 20.4480 - 1-4 NB = 12.0984 1-4 EEL = -637.1838 VDWAALS = 2796.2072 - EELEC = -21234.4109 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59846.2605 - Density = 0.9931 - DV/DL = -49.8735 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 218.12 - SC_Etot= 4.5511 SC_EKtot= 4.5511 SC_EPtot = 0.0000 - SC_BOND= 4.0615 SC_ANGLE= 3.6391 SC_DIHED = 8.7001 - SC_14NB= 0.9825 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 296.35 PRESS = 0.0 - Etot = -15523.5524 EKtot = 3497.8350 EPtot = -19021.3873 - BOND = 25.4666 ANGLE = 19.1760 DIHED = 16.9302 - 1-4 NB = 13.4879 1-4 EEL = -635.8245 VDWAALS = 2699.9246 - EELEC = -21160.5482 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60065.1933 - Density = 0.9883 - DV/DL = -24.1678 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 296.52 PRESS = 0.0 - Etot = -15515.4054 EKtot = 3505.9819 EPtot = -19021.3873 - BOND = 25.4666 ANGLE = 19.1760 DIHED = 16.9302 - 1-4 NB = 13.4879 1-4 EEL = -635.8245 VDWAALS = 2699.9246 - EELEC = -21160.5482 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60065.1933 - Density = 0.9895 - DV/DL = -24.1678 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 428.50 - SC_Etot= 8.9410 SC_EKtot= 8.9410 SC_EPtot = 0.0000 - SC_BOND= 1.6301 SC_ANGLE= 2.3763 SC_DIHED = 4.8884 - SC_14NB= 0.6014 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 299.62 PRESS = 0.0 - Etot = -15585.3195 EKtot = 3536.4028 EPtot = -19121.7223 - BOND = 20.6254 ANGLE = 19.8113 DIHED = 15.8822 - 1-4 NB = 16.1472 1-4 EEL = -644.3469 VDWAALS = 2792.4527 - EELEC = -21342.2941 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59732.5931 - Density = 0.9938 - DV/DL = -43.4699 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 299.76 PRESS = 0.0 - Etot = -15577.4374 EKtot = 3544.2849 EPtot = -19121.7223 - BOND = 20.6254 ANGLE = 19.8113 DIHED = 15.8822 - 1-4 NB = 16.1472 1-4 EEL = -644.3469 VDWAALS = 2792.4527 - EELEC = -21342.2941 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59732.5931 - Density = 0.9950 - DV/DL = -43.4699 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 430.02 - SC_Etot= 8.9726 SC_EKtot= 8.9726 SC_EPtot = 0.0000 - SC_BOND= 3.7457 SC_ANGLE= 3.3223 SC_DIHED = 5.1053 - SC_14NB= 0.3698 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 294.00 PRESS = 0.0 - Etot = -15439.3864 EKtot = 3470.1096 EPtot = -18909.4961 - BOND = 24.5720 ANGLE = 19.9221 DIHED = 15.3525 - 1-4 NB = 16.0909 1-4 EEL = -640.2632 VDWAALS = 2851.8012 - EELEC = -21196.9715 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.3204 - Density = 0.9894 - DV/DL = -28.4940 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 293.70 PRESS = 0.0 - Etot = -15436.8371 EKtot = 3472.6589 EPtot = -18909.4961 - BOND = 24.5720 ANGLE = 19.9221 DIHED = 15.3525 - 1-4 NB = 16.0909 1-4 EEL = -640.2632 VDWAALS = 2851.8012 - EELEC = -21196.9715 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.3204 - Density = 0.9906 - DV/DL = -28.4940 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 137.34 - SC_Etot= 2.8657 SC_EKtot= 2.8657 SC_EPtot = 0.0000 - SC_BOND= 3.0023 SC_ANGLE= 4.1755 SC_DIHED = 3.1669 - SC_14NB= 0.4450 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 300.75 PRESS = 0.0 - Etot = -15400.3165 EKtot = 3549.7864 EPtot = -18950.1029 - BOND = 28.1551 ANGLE = 18.8704 DIHED = 18.5476 - 1-4 NB = 11.8303 1-4 EEL = -636.1069 VDWAALS = 2690.4353 - EELEC = -21081.8346 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60285.9009 - Density = 0.9846 - DV/DL = -36.6940 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 300.63 PRESS = 0.0 - Etot = -15395.5062 EKtot = 3554.5967 EPtot = -18950.1029 - BOND = 28.1551 ANGLE = 18.8704 DIHED = 18.5476 - 1-4 NB = 11.8303 1-4 EEL = -636.1069 VDWAALS = 2690.4353 - EELEC = -21081.8346 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60285.9009 - Density = 0.9858 - DV/DL = -36.6940 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 243.45 - SC_Etot= 5.0796 SC_EKtot= 5.0796 SC_EPtot = 0.0000 - SC_BOND= 2.5421 SC_ANGLE= 5.1540 SC_DIHED = 4.3920 - SC_14NB= 0.5794 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 290.72 PRESS = 0.0 - Etot = -15707.8588 EKtot = 3431.3931 EPtot = -19139.2519 - BOND = 21.8638 ANGLE = 18.4340 DIHED = 19.7868 - 1-4 NB = 14.3653 1-4 EEL = -641.0032 VDWAALS = 2637.5588 - EELEC = -21210.2574 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60081.3972 - Density = 0.9880 - DV/DL = -27.4906 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 290.48 PRESS = 0.0 - Etot = -15704.6474 EKtot = 3434.6045 EPtot = -19139.2519 - BOND = 21.8638 ANGLE = 18.4340 DIHED = 19.7868 - 1-4 NB = 14.3653 1-4 EEL = -641.0032 VDWAALS = 2637.5588 - EELEC = -21210.2574 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60081.3972 - Density = 0.9892 - DV/DL = -27.4906 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 219.66 - SC_Etot= 4.5832 SC_EKtot= 4.5832 SC_EPtot = 0.0000 - SC_BOND= 3.1807 SC_ANGLE= 3.7242 SC_DIHED = 3.9361 - SC_14NB= 0.4357 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 302.37 PRESS = 0.0 - Etot = -15468.3491 EKtot = 3568.9023 EPtot = -19037.2514 - BOND = 20.7667 ANGLE = 20.8635 DIHED = 17.1129 - 1-4 NB = 15.0036 1-4 EEL = -641.5112 VDWAALS = 2692.7017 - EELEC = -21162.1887 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60297.4727 - Density = 0.9844 - DV/DL = -31.0659 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 302.24 PRESS = 0.0 - Etot = -15463.6081 EKtot = 3573.6433 EPtot = -19037.2514 - BOND = 20.7667 ANGLE = 20.8635 DIHED = 17.1129 - 1-4 NB = 15.0036 1-4 EEL = -641.5112 VDWAALS = 2692.7017 - EELEC = -21162.1887 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60297.4727 - Density = 0.9857 - DV/DL = -31.0659 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 258.18 - SC_Etot= 5.3870 SC_EKtot= 5.3870 SC_EPtot = 0.0000 - SC_BOND= 1.9383 SC_ANGLE= 4.2265 SC_DIHED = 4.5492 - SC_14NB= 0.5036 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 295.67 PRESS = 0.0 - Etot = -15634.9843 EKtot = 3489.7917 EPtot = -19124.7761 - BOND = 24.0778 ANGLE = 21.9019 DIHED = 15.8786 - 1-4 NB = 15.2843 1-4 EEL = -651.7223 VDWAALS = 2792.3122 - EELEC = -21342.5085 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60680.9796 - Density = 0.9782 - DV/DL = -21.5981 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 295.75 PRESS = 0.0 - Etot = -15627.8827 EKtot = 3496.8933 EPtot = -19124.7761 - BOND = 24.0778 ANGLE = 21.9019 DIHED = 15.8786 - 1-4 NB = 15.2843 1-4 EEL = -651.7223 VDWAALS = 2792.3122 - EELEC = -21342.5085 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60680.9796 - Density = 0.9794 - DV/DL = -21.5981 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 398.19 - SC_Etot= 8.3085 SC_EKtot= 8.3085 SC_EPtot = 0.0000 - SC_BOND= 1.0512 SC_ANGLE= 4.2650 SC_DIHED = 3.0229 - SC_14NB= 0.5834 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 299.62 PRESS = 0.0 - Etot = -15391.6916 EKtot = 3536.3889 EPtot = -18928.0805 - BOND = 27.9761 ANGLE = 18.0907 DIHED = 24.8727 - 1-4 NB = 16.6909 1-4 EEL = -641.0811 VDWAALS = 2715.8776 - EELEC = -21090.5074 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60301.8390 - Density = 0.9844 - DV/DL = -23.6110 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 299.16 PRESS = 0.0 - Etot = -15390.9223 EKtot = 3537.1582 EPtot = -18928.0805 - BOND = 27.9761 ANGLE = 18.0907 DIHED = 24.8727 - 1-4 NB = 16.6909 1-4 EEL = -641.0811 VDWAALS = 2715.8776 - EELEC = -21090.5074 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60301.8390 - Density = 0.9856 - DV/DL = -23.6110 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 120.43 - SC_Etot= 2.5129 SC_EKtot= 2.5129 SC_EPtot = 0.0000 - SC_BOND= 1.8028 SC_ANGLE= 2.9249 SC_DIHED = 6.1108 - SC_14NB= 0.8929 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 293.15 PRESS = 0.0 - Etot = -15547.0746 EKtot = 3459.9858 EPtot = -19007.0604 - BOND = 17.4354 ANGLE = 21.3827 DIHED = 26.4585 - 1-4 NB = 13.6067 1-4 EEL = -639.8440 VDWAALS = 2730.7306 - EELEC = -21176.8303 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60085.8183 - Density = 0.9879 - DV/DL = -37.6266 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 293.13 PRESS = 0.0 - Etot = -15541.1505 EKtot = 3465.9099 EPtot = -19007.0604 - BOND = 17.4354 ANGLE = 21.3827 DIHED = 26.4585 - 1-4 NB = 13.6067 1-4 EEL = -639.8440 VDWAALS = 2730.7306 - EELEC = -21176.8303 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60085.8183 - Density = 0.9891 - DV/DL = -37.6266 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 294.08 - SC_Etot= 6.1361 SC_EKtot= 6.1361 SC_EPtot = 0.0000 - SC_BOND= 3.0891 SC_ANGLE= 4.8273 SC_DIHED = 7.1554 - SC_14NB= 0.3442 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 299.01 PRESS = 0.0 - Etot = -15548.5358 EKtot = 3529.2395 EPtot = -19077.7753 - BOND = 23.4220 ANGLE = 19.2062 DIHED = 20.0311 - 1-4 NB = 14.0023 1-4 EEL = -637.9442 VDWAALS = 2726.7494 - EELEC = -21243.2421 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59807.4221 - Density = 0.9925 - DV/DL = -34.2290 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 298.94 PRESS = 0.0 - Etot = -15543.1410 EKtot = 3534.6343 EPtot = -19077.7753 - BOND = 23.4220 ANGLE = 19.2062 DIHED = 20.0311 - 1-4 NB = 14.0023 1-4 EEL = -637.9442 VDWAALS = 2726.7494 - EELEC = -21243.2421 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59807.4221 - Density = 0.9937 - DV/DL = -34.2290 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 278.62 - SC_Etot= 5.8136 SC_EKtot= 5.8136 SC_EPtot = 0.0000 - SC_BOND= 1.1889 SC_ANGLE= 3.5760 SC_DIHED = 4.0826 - SC_14NB= 0.5757 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 303.54 PRESS = 0.0 - Etot = -15449.9132 EKtot = 3582.6509 EPtot = -19032.5641 - BOND = 19.0976 ANGLE = 13.9262 DIHED = 26.9599 - 1-4 NB = 14.8806 1-4 EEL = -641.8507 VDWAALS = 2741.3299 - EELEC = -21206.9076 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59751.6618 - Density = 0.9934 - DV/DL = -21.4916 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 303.45 PRESS = 0.0 - Etot = -15444.6586 EKtot = 3587.9055 EPtot = -19032.5641 - BOND = 19.0976 ANGLE = 13.9262 DIHED = 26.9599 - 1-4 NB = 14.8806 1-4 EEL = -641.8507 VDWAALS = 2741.3299 - EELEC = -21206.9076 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59751.6618 - Density = 0.9947 - DV/DL = -21.4916 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 254.37 - SC_Etot= 5.3075 SC_EKtot= 5.3075 SC_EPtot = 0.0000 - SC_BOND= 2.6439 SC_ANGLE= 1.3726 SC_DIHED = 4.3919 - SC_14NB= 0.4841 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 297.52 PRESS = 0.0 - Etot = -15537.0857 EKtot = 3511.6367 EPtot = -19048.7225 - BOND = 22.9051 ANGLE = 20.6067 DIHED = 17.6851 - 1-4 NB = 14.8488 1-4 EEL = -640.2144 VDWAALS = 2791.5552 - EELEC = -21276.1089 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60175.7050 - Density = 0.9865 - DV/DL = -32.0702 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.11 PRESS = 0.0 - Etot = 395.1199 EKtot = 119.3061 EPtot = 286.5365 - BOND = 3.9369 ANGLE = 3.6952 DIHED = 3.5710 - 1-4 NB = 1.4353 1-4 EEL = 4.3882 VDWAALS = 140.4932 - EELEC = 413.6833 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 388.0765 - Density = 0.0063 - DV/DL = 8.0466 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 297.46 PRESS = 0.0 - Etot = -15531.5637 EKtot = 3517.1588 EPtot = -19048.7225 - BOND = 22.9051 ANGLE = 20.6067 DIHED = 17.6851 - 1-4 NB = 14.8488 1-4 EEL = -640.2144 VDWAALS = 2791.5552 - EELEC = -21276.1089 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60175.7050 - Density = 0.9877 - DV/DL = -32.0702 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 300.13 - SC_Etot= 17.8336 SC_EKtot= 6.2623 SC_EPtot = 11.5713 - SC_BOND= 2.7607 SC_ANGLE= 3.4626 SC_DIHED = 4.8668 - SC_14NB= 0.5979 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.11 PRESS = 0.0 - Etot = 395.3568 EKtot = 119.5352 EPtot = 286.5365 - BOND = 3.9369 ANGLE = 3.6952 DIHED = 3.5710 - 1-4 NB = 1.4353 1-4 EEL = 4.3882 VDWAALS = 140.4932 - EELEC = 413.6833 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 388.0765 - Density = 0.0063 - DV/DL = 8.0466 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 92.88 - SC_Etot= 3.4367 SC_EKtot= 1.9380 SC_EPtot = 2.7719 - SC_BOND= 1.5793 SC_ANGLE= 1.4450 SC_DIHED = 1.4779 - SC_14NB= 0.2845 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.11 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -31.7569 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3352 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -31.7569 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 297.81 PRESS = 0.0 - Etot = -15550.1025 EKtot = 3515.0288 EPtot = -19065.1313 - BOND = 19.5507 ANGLE = 13.7570 DIHED = 19.9013 - 1-4 NB = 13.3203 1-4 EEL = -641.4699 VDWAALS = 2922.5986 - EELEC = -21412.7892 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59132.8667 - Density = 1.0038 - DV/DL = -39.4694 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 297.70 PRESS = 0.0 - Etot = -15545.2079 EKtot = 3519.9233 EPtot = -19065.1313 - BOND = 19.5507 ANGLE = 13.7570 DIHED = 19.9013 - 1-4 NB = 13.3203 1-4 EEL = -641.4699 VDWAALS = 2922.5986 - EELEC = -21412.7892 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59132.8667 - Density = 1.0051 - DV/DL = -39.4694 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 352.20 - SC_Etot= 7.3489 SC_EKtot= 7.3489 SC_EPtot = 0.0000 - SC_BOND= 3.9185 SC_ANGLE= 2.4966 SC_DIHED = 6.3483 - SC_14NB= 0.9242 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 298.94 PRESS = 0.0 - Etot = -15529.7299 EKtot = 3528.4038 EPtot = -19058.1337 - BOND = 19.6112 ANGLE = 17.2694 DIHED = 16.8530 - 1-4 NB = 15.3023 1-4 EEL = -639.4375 VDWAALS = 2726.6494 - EELEC = -21214.3816 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59723.8362 - Density = 0.9939 - DV/DL = -29.4810 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 298.78 PRESS = 0.0 - Etot = -15525.4017 EKtot = 3532.7319 EPtot = -19058.1337 - BOND = 19.6112 ANGLE = 17.2694 DIHED = 16.8530 - 1-4 NB = 15.3023 1-4 EEL = -639.4375 VDWAALS = 2726.6494 - EELEC = -21214.3816 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59723.8362 - Density = 0.9951 - DV/DL = -29.4810 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 208.21 - SC_Etot= 4.3443 SC_EKtot= 4.3443 SC_EPtot = 0.0000 - SC_BOND= 2.9742 SC_ANGLE= 7.5391 SC_DIHED = 3.1964 - SC_14NB= 0.3286 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 297.42 PRESS = 0.0 - Etot = -15604.9582 EKtot = 3510.4006 EPtot = -19115.3588 - BOND = 22.6598 ANGLE = 23.8463 DIHED = 14.9043 - 1-4 NB = 15.9451 1-4 EEL = -646.1534 VDWAALS = 2890.9687 - EELEC = -21437.5297 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59822.8758 - Density = 0.9923 - DV/DL = -18.7837 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 297.26 PRESS = 0.0 - Etot = -15600.5983 EKtot = 3514.7605 EPtot = -19115.3588 - BOND = 22.6598 ANGLE = 23.8463 DIHED = 14.9043 - 1-4 NB = 15.9451 1-4 EEL = -646.1534 VDWAALS = 2890.9687 - EELEC = -21437.5297 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59822.8758 - Density = 0.9935 - DV/DL = -18.7837 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 221.34 - SC_Etot= 4.6184 SC_EKtot= 4.6184 SC_EPtot = 0.0000 - SC_BOND= 1.3232 SC_ANGLE= 2.8689 SC_DIHED = 3.5461 - SC_14NB= 0.8482 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 300.01 PRESS = 0.0 - Etot = -15589.7993 EKtot = 3541.0518 EPtot = -19130.8510 - BOND = 22.3598 ANGLE = 20.3704 DIHED = 16.0648 - 1-4 NB = 14.9181 1-4 EEL = -639.4981 VDWAALS = 2863.4913 - EELEC = -21428.5573 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60142.1127 - Density = 0.9870 - DV/DL = -34.5033 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 299.85 PRESS = 0.0 - Etot = -15585.4616 EKtot = 3545.3894 EPtot = -19130.8510 - BOND = 22.3598 ANGLE = 20.3704 DIHED = 16.0648 - 1-4 NB = 14.9181 1-4 EEL = -639.4981 VDWAALS = 2863.4913 - EELEC = -21428.5573 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60142.1127 - Density = 0.9882 - DV/DL = -34.5033 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 249.52 - SC_Etot= 5.2063 SC_EKtot= 5.2063 SC_EPtot = 0.0000 - SC_BOND= 0.9362 SC_ANGLE= 3.0817 SC_DIHED = 3.4884 - SC_14NB= 0.7507 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 297.40 PRESS = 0.0 - Etot = -15563.5294 EKtot = 3510.1663 EPtot = -19073.6957 - BOND = 21.4525 ANGLE = 24.8602 DIHED = 23.4328 - 1-4 NB = 16.0120 1-4 EEL = -636.5752 VDWAALS = 2937.6036 - EELEC = -21460.4817 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59770.0384 - Density = 0.9931 - DV/DL = -37.7500 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 297.33 PRESS = 0.0 - Etot = -15558.1312 EKtot = 3515.5645 EPtot = -19073.6957 - BOND = 21.4525 ANGLE = 24.8602 DIHED = 23.4328 - 1-4 NB = 16.0120 1-4 EEL = -636.5752 VDWAALS = 2937.6036 - EELEC = -21460.4817 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59770.0384 - Density = 0.9944 - DV/DL = -37.7500 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 270.81 - SC_Etot= 5.6507 SC_EKtot= 5.6507 SC_EPtot = 0.0000 - SC_BOND= 3.2644 SC_ANGLE= 3.2959 SC_DIHED = 6.3565 - SC_14NB= 0.4066 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 300.01 PRESS = 0.0 - Etot = -15496.8545 EKtot = 3541.0413 EPtot = -19037.8958 - BOND = 27.8585 ANGLE = 18.6275 DIHED = 26.7327 - 1-4 NB = 13.4316 1-4 EEL = -637.8956 VDWAALS = 2760.9358 - EELEC = -21247.5864 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60016.8549 - Density = 0.9891 - DV/DL = -32.2583 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 299.80 PRESS = 0.0 - Etot = -15493.1045 EKtot = 3544.7913 EPtot = -19037.8958 - BOND = 27.8585 ANGLE = 18.6275 DIHED = 26.7327 - 1-4 NB = 13.4316 1-4 EEL = -637.8956 VDWAALS = 2760.9358 - EELEC = -21247.5864 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60016.8549 - Density = 0.9903 - DV/DL = -32.2583 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 194.66 - SC_Etot= 4.0616 SC_EKtot= 4.0616 SC_EPtot = 0.0000 - SC_BOND= 2.1545 SC_ANGLE= 4.0696 SC_DIHED = 3.9775 - SC_14NB= 0.8006 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 295.26 PRESS = 0.0 - Etot = -15518.5976 EKtot = 3484.9414 EPtot = -19003.5390 - BOND = 26.7422 ANGLE = 22.4563 DIHED = 20.1438 - 1-4 NB = 14.0396 1-4 EEL = -641.2467 VDWAALS = 2685.5883 - EELEC = -21131.2625 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60372.5042 - Density = 0.9832 - DV/DL = -31.7924 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 295.29 PRESS = 0.0 - Etot = -15512.0874 EKtot = 3491.4517 EPtot = -19003.5390 - BOND = 26.7422 ANGLE = 22.4563 DIHED = 20.1438 - 1-4 NB = 14.0396 1-4 EEL = -641.2467 VDWAALS = 2685.5883 - EELEC = -21131.2625 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60372.5042 - Density = 0.9844 - DV/DL = -31.7924 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 346.63 - SC_Etot= 7.2326 SC_EKtot= 7.2326 SC_EPtot = 0.0000 - SC_BOND= 1.9558 SC_ANGLE= 3.9377 SC_DIHED = 4.5016 - SC_14NB= 0.9107 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 300.51 PRESS = 0.0 - Etot = -15418.7009 EKtot = 3546.9116 EPtot = -18965.6125 - BOND = 19.9512 ANGLE = 26.8723 DIHED = 19.0615 - 1-4 NB = 13.5630 1-4 EEL = -635.2486 VDWAALS = 2703.9778 - EELEC = -21113.7898 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60382.0372 - Density = 0.9831 - DV/DL = -31.9429 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 300.47 PRESS = 0.0 - Etot = -15412.9347 EKtot = 3552.6777 EPtot = -18965.6125 - BOND = 19.9512 ANGLE = 26.8723 DIHED = 19.0615 - 1-4 NB = 13.5630 1-4 EEL = -635.2486 VDWAALS = 2703.9778 - EELEC = -21113.7898 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60382.0372 - Density = 0.9843 - DV/DL = -31.9429 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 324.24 - SC_Etot= 6.7655 SC_EKtot= 6.7655 SC_EPtot = 0.0000 - SC_BOND= 1.3716 SC_ANGLE= 3.2951 SC_DIHED = 3.1356 - SC_14NB= 0.8875 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 296.18 PRESS = 0.0 - Etot = -15584.5699 EKtot = 3495.8032 EPtot = -19080.3731 - BOND = 19.2222 ANGLE = 23.2340 DIHED = 15.9007 - 1-4 NB = 14.2529 1-4 EEL = -632.6318 VDWAALS = 2774.3681 - EELEC = -21294.7192 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60427.7081 - Density = 0.9823 - DV/DL = -38.1350 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 296.28 PRESS = 0.0 - Etot = -15577.2486 EKtot = 3503.1245 EPtot = -19080.3731 - BOND = 19.2222 ANGLE = 23.2340 DIHED = 15.9007 - 1-4 NB = 14.2529 1-4 EEL = -632.6318 VDWAALS = 2774.3681 - EELEC = -21294.7192 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60427.7081 - Density = 0.9835 - DV/DL = -38.1350 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 355.84 - SC_Etot= 7.4247 SC_EKtot= 7.4247 SC_EPtot = 0.0000 - SC_BOND= 1.0798 SC_ANGLE= 4.1691 SC_DIHED = 5.1717 - SC_14NB= 0.9016 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 298.70 PRESS = 0.0 - Etot = -15371.2451 EKtot = 3525.4988 EPtot = -18896.7438 - BOND = 28.0545 ANGLE = 18.0062 DIHED = 16.6728 - 1-4 NB = 14.6460 1-4 EEL = -638.0584 VDWAALS = 2666.6961 - EELEC = -21002.7610 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60409.0135 - Density = 0.9826 - DV/DL = -31.5166 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 298.88 PRESS = 0.0 - Etot = -15362.8618 EKtot = 3533.8821 EPtot = -18896.7438 - BOND = 28.0545 ANGLE = 18.0062 DIHED = 16.6728 - 1-4 NB = 14.6460 1-4 EEL = -638.0584 VDWAALS = 2666.6961 - EELEC = -21002.7610 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60409.0135 - Density = 0.9838 - DV/DL = -31.5166 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 459.63 - SC_Etot= 9.5903 SC_EKtot= 9.5903 SC_EPtot = 0.0000 - SC_BOND= 2.0215 SC_ANGLE= 4.2396 SC_DIHED = 4.5837 - SC_14NB= 0.4023 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 298.74 PRESS = 0.0 - Etot = -15456.7098 EKtot = 3526.0203 EPtot = -18982.7301 - BOND = 26.4269 ANGLE = 16.3581 DIHED = 20.0807 - 1-4 NB = 17.5086 1-4 EEL = -641.3782 VDWAALS = 2833.9678 - EELEC = -21255.6940 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60562.3899 - Density = 0.9801 - DV/DL = -22.4700 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 298.72 PRESS = 0.0 - Etot = -15450.7594 EKtot = 3531.9707 EPtot = -18982.7301 - BOND = 26.4269 ANGLE = 16.3581 DIHED = 20.0807 - 1-4 NB = 17.5086 1-4 EEL = -641.3782 VDWAALS = 2833.9678 - EELEC = -21255.6940 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60562.3899 - Density = 0.9813 - DV/DL = -22.4700 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 315.51 - SC_Etot= 6.5832 SC_EKtot= 6.5832 SC_EPtot = 0.0000 - SC_BOND= 4.4658 SC_ANGLE= 2.2573 SC_DIHED = 3.6329 - SC_14NB= 0.7468 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 294.45 PRESS = 0.0 - Etot = -15570.4147 EKtot = 3475.3450 EPtot = -19045.7597 - BOND = 16.6242 ANGLE = 17.9137 DIHED = 18.7920 - 1-4 NB = 14.6837 1-4 EEL = -643.6597 VDWAALS = 2755.1105 - EELEC = -21225.2240 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60096.0479 - Density = 0.9877 - DV/DL = -33.9694 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 294.40 PRESS = 0.0 - Etot = -15564.8593 EKtot = 3480.9004 EPtot = -19045.7597 - BOND = 16.6242 ANGLE = 17.9137 DIHED = 18.7920 - 1-4 NB = 14.6837 1-4 EEL = -643.6597 VDWAALS = 2755.1105 - EELEC = -21225.2240 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60096.0479 - Density = 0.9890 - DV/DL = -33.9694 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 291.17 - SC_Etot= 6.0754 SC_EKtot= 6.0754 SC_EPtot = 0.0000 - SC_BOND= 2.2191 SC_ANGLE= 2.5583 SC_DIHED = 4.3005 - SC_14NB= 0.8587 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 300.29 PRESS = 0.0 - Etot = -15489.7425 EKtot = 3544.2893 EPtot = -19034.0318 - BOND = 19.6905 ANGLE = 23.2377 DIHED = 17.0707 - 1-4 NB = 16.7019 1-4 EEL = -636.3141 VDWAALS = 2902.9022 - EELEC = -21377.3206 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60179.9749 - Density = 0.9864 - DV/DL = -21.0746 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 300.36 PRESS = 0.0 - Etot = -15482.6338 EKtot = 3551.3979 EPtot = -19034.0318 - BOND = 19.6905 ANGLE = 23.2377 DIHED = 17.0707 - 1-4 NB = 16.7019 1-4 EEL = -636.3141 VDWAALS = 2902.9022 - EELEC = -21377.3206 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60179.9749 - Density = 0.9876 - DV/DL = -21.0746 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 347.12 - SC_Etot= 7.2428 SC_EKtot= 7.2428 SC_EPtot = 0.0000 - SC_BOND= 1.9913 SC_ANGLE= 1.7748 SC_DIHED = 4.9828 - SC_14NB= 0.7498 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 301.25 PRESS = 0.0 - Etot = -15352.4506 EKtot = 3555.5745 EPtot = -18908.0250 - BOND = 21.1006 ANGLE = 19.8652 DIHED = 16.0674 - 1-4 NB = 16.2642 1-4 EEL = -638.3178 VDWAALS = 2713.8846 - EELEC = -21056.8893 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60342.8689 - Density = 0.9837 - DV/DL = -38.6673 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 301.46 PRESS = 0.0 - Etot = -15343.6373 EKtot = 3564.3877 EPtot = -18908.0250 - BOND = 21.1006 ANGLE = 19.8652 DIHED = 16.0674 - 1-4 NB = 16.2642 1-4 EEL = -638.3178 VDWAALS = 2713.8846 - EELEC = -21056.8893 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60342.8689 - Density = 0.9849 - DV/DL = -38.6673 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 424.94 - SC_Etot= 8.8666 SC_EKtot= 8.8666 SC_EPtot = 0.0000 - SC_BOND= 1.2123 SC_ANGLE= 1.5387 SC_DIHED = 6.2902 - SC_14NB= 0.4997 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 292.30 PRESS = 0.0 - Etot = -15537.6261 EKtot = 3450.0400 EPtot = -18987.6661 - BOND = 29.7308 ANGLE = 23.7744 DIHED = 16.7330 - 1-4 NB = 12.5817 1-4 EEL = -640.0105 VDWAALS = 2869.3312 - EELEC = -21299.8068 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59618.8943 - Density = 0.9957 - DV/DL = -23.5075 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 292.45 PRESS = 0.0 - Etot = -15529.8092 EKtot = 3457.8569 EPtot = -18987.6661 - BOND = 29.7308 ANGLE = 23.7744 DIHED = 16.7330 - 1-4 NB = 12.5817 1-4 EEL = -640.0105 VDWAALS = 2869.3312 - EELEC = -21299.8068 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59618.8943 - Density = 0.9969 - DV/DL = -23.5075 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 411.41 - SC_Etot= 8.5843 SC_EKtot= 8.5843 SC_EPtot = 0.0000 - SC_BOND= 3.3065 SC_ANGLE= 3.2498 SC_DIHED = 3.4339 - SC_14NB= 0.3163 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 299.37 PRESS = 0.0 - Etot = -15575.3497 EKtot = 3533.3899 EPtot = -19108.7396 - BOND = 23.0319 ANGLE = 28.8163 DIHED = 14.1695 - 1-4 NB = 14.1060 1-4 EEL = -650.0382 VDWAALS = 2694.5684 - EELEC = -21233.3935 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59907.7950 - Density = 0.9909 - DV/DL = -22.0727 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 299.40 PRESS = 0.0 - Etot = -15568.6868 EKtot = 3540.0527 EPtot = -19108.7396 - BOND = 23.0319 ANGLE = 28.8163 DIHED = 14.1695 - 1-4 NB = 14.1060 1-4 EEL = -650.0382 VDWAALS = 2694.5684 - EELEC = -21233.3935 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59907.7950 - Density = 0.9921 - DV/DL = -22.0727 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 347.24 - SC_Etot= 7.2453 SC_EKtot= 7.2453 SC_EPtot = 0.0000 - SC_BOND= 3.5818 SC_ANGLE= 1.4303 SC_DIHED = 3.6158 - SC_14NB= 0.3442 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 300.01 PRESS = 0.0 - Etot = -15545.5791 EKtot = 3540.9644 EPtot = -19086.5434 - BOND = 23.9549 ANGLE = 22.3225 DIHED = 10.5016 - 1-4 NB = 13.9040 1-4 EEL = -639.2660 VDWAALS = 2814.5627 - EELEC = -21332.5231 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60324.9465 - Density = 0.9840 - DV/DL = -27.5745 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 300.02 PRESS = 0.0 - Etot = -15539.1352 EKtot = 3547.4082 EPtot = -19086.5434 - BOND = 23.9549 ANGLE = 22.3225 DIHED = 10.5016 - 1-4 NB = 13.9040 1-4 EEL = -639.2660 VDWAALS = 2814.5627 - EELEC = -21332.5231 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60324.9465 - Density = 0.9852 - DV/DL = -27.5745 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 366.06 - SC_Etot= 7.6381 SC_EKtot= 7.6381 SC_EPtot = 0.0000 - SC_BOND= 1.4763 SC_ANGLE= 3.2632 SC_DIHED = 5.4753 - SC_14NB= 0.9780 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 300.02 PRESS = 0.0 - Etot = -15494.6400 EKtot = 3541.1523 EPtot = -19035.7923 - BOND = 29.1210 ANGLE = 20.6702 DIHED = 14.1357 - 1-4 NB = 17.4255 1-4 EEL = -646.4393 VDWAALS = 2749.4355 - EELEC = -21220.1409 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59884.9288 - Density = 0.9912 - DV/DL = -31.6847 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 299.94 PRESS = 0.0 - Etot = -15489.3143 EKtot = 3546.4780 EPtot = -19035.7923 - BOND = 29.1210 ANGLE = 20.6702 DIHED = 14.1357 - 1-4 NB = 17.4255 1-4 EEL = -646.4393 VDWAALS = 2749.4355 - EELEC = -21220.1409 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59884.9288 - Density = 0.9925 - DV/DL = -31.6847 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 287.96 - SC_Etot= 6.0083 SC_EKtot= 6.0083 SC_EPtot = 0.0000 - SC_BOND= 1.8169 SC_ANGLE= 4.4770 SC_DIHED = 4.5570 - SC_14NB= 0.5119 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 303.82 PRESS = 0.0 - Etot = -15555.3852 EKtot = 3585.9390 EPtot = -19141.3241 - BOND = 23.5475 ANGLE = 20.0476 DIHED = 15.5633 - 1-4 NB = 13.9118 1-4 EEL = -636.0963 VDWAALS = 2801.6267 - EELEC = -21379.9248 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59547.6575 - Density = 0.9968 - DV/DL = -29.0109 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 303.76 PRESS = 0.0 - Etot = -15549.7426 EKtot = 3591.5815 EPtot = -19141.3241 - BOND = 23.5475 ANGLE = 20.0476 DIHED = 15.5633 - 1-4 NB = 13.9118 1-4 EEL = -636.0963 VDWAALS = 2801.6267 - EELEC = -21379.9248 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59547.6575 - Density = 0.9981 - DV/DL = -29.0109 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 290.61 - SC_Etot= 6.0637 SC_EKtot= 6.0637 SC_EPtot = 0.0000 - SC_BOND= 2.7500 SC_ANGLE= 6.0643 SC_DIHED = 4.3757 - SC_14NB= 0.6930 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 293.30 PRESS = 0.0 - Etot = -15529.9002 EKtot = 3461.7546 EPtot = -18991.6549 - BOND = 24.7187 ANGLE = 20.8389 DIHED = 20.9644 - 1-4 NB = 13.2534 1-4 EEL = -632.4820 VDWAALS = 2682.8192 - EELEC = -21121.7675 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59764.7418 - Density = 0.9932 - DV/DL = -46.0285 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 293.51 PRESS = 0.0 - Etot = -15521.2530 EKtot = 3470.4019 EPtot = -18991.6549 - BOND = 24.7187 ANGLE = 20.8389 DIHED = 20.9644 - 1-4 NB = 13.2534 1-4 EEL = -632.4820 VDWAALS = 2682.8192 - EELEC = -21121.7675 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59764.7418 - Density = 0.9944 - DV/DL = -46.0285 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 432.73 - SC_Etot= 9.0291 SC_EKtot= 9.0291 SC_EPtot = 0.0000 - SC_BOND= 7.8557 SC_ANGLE= 4.9458 SC_DIHED = 6.4148 - SC_14NB= 0.6759 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 292.15 PRESS = 0.0 - Etot = -15713.4981 EKtot = 3448.2524 EPtot = -19161.7505 - BOND = 29.5341 ANGLE = 24.9363 DIHED = 14.8420 - 1-4 NB = 15.5508 1-4 EEL = -642.5927 VDWAALS = 2837.5029 - EELEC = -21441.5239 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60388.5431 - Density = 0.9830 - DV/DL = -36.0803 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 292.00 PRESS = 0.0 - Etot = -15709.1458 EKtot = 3452.6047 EPtot = -19161.7505 - BOND = 29.5341 ANGLE = 24.9363 DIHED = 14.8420 - 1-4 NB = 15.5508 1-4 EEL = -642.5927 VDWAALS = 2837.5029 - EELEC = -21441.5239 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60388.5431 - Density = 0.9842 - DV/DL = -36.0803 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 250.65 - SC_Etot= 5.2299 SC_EKtot= 5.2299 SC_EPtot = 0.0000 - SC_BOND= 2.5632 SC_ANGLE= 2.8268 SC_DIHED = 3.2863 - SC_14NB= 0.4650 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 296.17 PRESS = 0.0 - Etot = -15604.6641 EKtot = 3495.6562 EPtot = -19100.3204 - BOND = 16.3375 ANGLE = 24.6806 DIHED = 23.2040 - 1-4 NB = 14.3993 1-4 EEL = -637.1106 VDWAALS = 2733.9259 - EELEC = -21275.7571 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60068.1540 - Density = 0.9882 - DV/DL = -12.4893 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 296.03 PRESS = 0.0 - Etot = -15600.1632 EKtot = 3500.1572 EPtot = -19100.3204 - BOND = 16.3375 ANGLE = 24.6806 DIHED = 23.2040 - 1-4 NB = 14.3993 1-4 EEL = -637.1106 VDWAALS = 2733.9259 - EELEC = -21275.7571 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60068.1540 - Density = 0.9894 - DV/DL = -12.4893 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 220.59 - SC_Etot= 4.6027 SC_EKtot= 4.6027 SC_EPtot = 0.0000 - SC_BOND= 0.8102 SC_ANGLE= 4.1738 SC_DIHED = 3.3303 - SC_14NB= 1.1008 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 294.87 PRESS = 0.0 - Etot = -15566.0418 EKtot = 3480.3870 EPtot = -19046.4288 - BOND = 21.3520 ANGLE = 19.5850 DIHED = 7.5742 - 1-4 NB = 13.4507 1-4 EEL = -636.6825 VDWAALS = 2791.1298 - EELEC = -21262.8379 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60600.1201 - Density = 0.9795 - DV/DL = -31.3966 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 294.82 PRESS = 0.0 - Etot = -15560.5282 EKtot = 3485.9006 EPtot = -19046.4288 - BOND = 21.3520 ANGLE = 19.5850 DIHED = 7.5742 - 1-4 NB = 13.4507 1-4 EEL = -636.6825 VDWAALS = 2791.1298 - EELEC = -21262.8379 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60600.1201 - Density = 0.9807 - DV/DL = -31.3966 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 277.55 - SC_Etot= 5.7913 SC_EKtot= 5.7913 SC_EPtot = 0.0000 - SC_BOND= 1.6426 SC_ANGLE= 3.6515 SC_DIHED = 4.6819 - SC_14NB= 0.4943 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 299.55 PRESS = 0.0 - Etot = -15378.9404 EKtot = 3535.5859 EPtot = -18914.5263 - BOND = 22.1345 ANGLE = 17.5816 DIHED = 16.2550 - 1-4 NB = 15.1326 1-4 EEL = -635.6209 VDWAALS = 2779.2139 - EELEC = -21129.2231 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60521.2601 - Density = 0.9808 - DV/DL = -27.3311 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 299.36 PRESS = 0.0 - Etot = -15374.9082 EKtot = 3539.6182 EPtot = -18914.5263 - BOND = 22.1345 ANGLE = 17.5816 DIHED = 16.2550 - 1-4 NB = 15.1326 1-4 EEL = -635.6209 VDWAALS = 2779.2139 - EELEC = -21129.2231 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60521.2601 - Density = 0.9820 - DV/DL = -27.3311 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 229.31 - SC_Etot= 4.7847 SC_EKtot= 4.7847 SC_EPtot = 0.0000 - SC_BOND= 3.4420 SC_ANGLE= 1.8219 SC_DIHED = 5.3817 - SC_14NB= 0.5043 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 295.36 PRESS = 0.0 - Etot = -15407.2599 EKtot = 3486.1240 EPtot = -18893.3839 - BOND = 22.3009 ANGLE = 19.0056 DIHED = 17.6727 - 1-4 NB = 14.1355 1-4 EEL = -642.2650 VDWAALS = 2721.0513 - EELEC = -21045.2849 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60523.3463 - Density = 0.9808 - DV/DL = -27.8675 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 295.15 PRESS = 0.0 - Etot = -15403.5421 EKtot = 3489.8418 EPtot = -18893.3839 - BOND = 22.3009 ANGLE = 19.0056 DIHED = 17.6727 - 1-4 NB = 14.1355 1-4 EEL = -642.2650 VDWAALS = 2721.0513 - EELEC = -21045.2849 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60523.3463 - Density = 0.9820 - DV/DL = -27.8675 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 257.94 - SC_Etot= 5.3820 SC_EKtot= 5.3820 SC_EPtot = 0.0000 - SC_BOND= 2.4082 SC_ANGLE= 5.8603 SC_DIHED = 4.4026 - SC_14NB= 0.7696 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 298.33 PRESS = 0.0 - Etot = -15499.2681 EKtot = 3521.1992 EPtot = -19020.4673 - BOND = 19.7244 ANGLE = 18.1253 DIHED = 9.0187 - 1-4 NB = 12.5763 1-4 EEL = -629.6888 VDWAALS = 2853.7871 - EELEC = -21304.0103 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60167.3326 - Density = 0.9866 - DV/DL = -22.8005 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 298.33 PRESS = 0.0 - Etot = -15493.1263 EKtot = 3527.3411 EPtot = -19020.4673 - BOND = 19.7244 ANGLE = 18.1253 DIHED = 9.0187 - 1-4 NB = 12.5763 1-4 EEL = -629.6888 VDWAALS = 2853.7871 - EELEC = -21304.0103 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60167.3326 - Density = 0.9878 - DV/DL = -22.8005 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 308.38 - SC_Etot= 6.4346 SC_EKtot= 6.4346 SC_EPtot = 0.0000 - SC_BOND= 1.1909 SC_ANGLE= 1.3332 SC_DIHED = 5.4464 - SC_14NB= 0.5960 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 296.41 PRESS = 0.0 - Etot = -15541.1274 EKtot = 3498.5625 EPtot = -19039.6899 - BOND = 19.0563 ANGLE = 24.8198 DIHED = 17.3499 - 1-4 NB = 15.1523 1-4 EEL = -638.4916 VDWAALS = 2880.9525 - EELEC = -21358.5290 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60204.5262 - Density = 0.9860 - DV/DL = -30.3915 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 296.29 PRESS = 0.0 - Etot = -15536.4472 EKtot = 3503.2427 EPtot = -19039.6899 - BOND = 19.0563 ANGLE = 24.8198 DIHED = 17.3499 - 1-4 NB = 15.1523 1-4 EEL = -638.4916 VDWAALS = 2880.9525 - EELEC = -21358.5290 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60204.5262 - Density = 0.9872 - DV/DL = -30.3915 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 239.61 - SC_Etot= 4.9996 SC_EKtot= 4.9996 SC_EPtot = 0.0000 - SC_BOND= 3.9158 SC_ANGLE= 2.1254 SC_DIHED = 6.3040 - SC_14NB= 0.8825 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 299.45 PRESS = 0.0 - Etot = -15374.9027 EKtot = 3534.4312 EPtot = -18909.3338 - BOND = 23.5025 ANGLE = 15.2958 DIHED = 16.7604 - 1-4 NB = 14.9892 1-4 EEL = -639.5917 VDWAALS = 2643.0199 - EELEC = -20983.3099 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60429.3076 - Density = 0.9823 - DV/DL = -40.5756 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 299.46 PRESS = 0.0 - Etot = -15368.5648 EKtot = 3540.7690 EPtot = -18909.3338 - BOND = 23.5025 ANGLE = 15.2958 DIHED = 16.7604 - 1-4 NB = 14.9892 1-4 EEL = -639.5917 VDWAALS = 2643.0199 - EELEC = -20983.3099 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60429.3076 - Density = 0.9835 - DV/DL = -40.5756 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 326.76 - SC_Etot= 6.8180 SC_EKtot= 6.8180 SC_EPtot = 0.0000 - SC_BOND= 3.6224 SC_ANGLE= 2.0285 SC_DIHED = 8.3055 - SC_14NB= 0.9004 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 295.56 PRESS = 0.0 - Etot = -15472.3499 EKtot = 3488.4458 EPtot = -18960.7957 - BOND = 25.7366 ANGLE = 13.7222 DIHED = 20.9207 - 1-4 NB = 19.5726 1-4 EEL = -647.8423 VDWAALS = 2787.0133 - EELEC = -21179.9188 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59919.1313 - Density = 0.9907 - DV/DL = -37.3192 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 295.61 PRESS = 0.0 - Etot = -15465.5672 EKtot = 3495.2285 EPtot = -18960.7957 - BOND = 25.7366 ANGLE = 13.7222 DIHED = 20.9207 - 1-4 NB = 19.5726 1-4 EEL = -647.8423 VDWAALS = 2787.0133 - EELEC = -21179.9188 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59919.1313 - Density = 0.9919 - DV/DL = -37.3192 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 334.76 - SC_Etot= 6.9849 SC_EKtot= 6.9849 SC_EPtot = 0.0000 - SC_BOND= 4.2546 SC_ANGLE= 4.9517 SC_DIHED = 4.8746 - SC_14NB= 1.0387 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 301.63 PRESS = 0.0 - Etot = -15501.6107 EKtot = 3560.1487 EPtot = -19061.7593 - BOND = 12.8557 ANGLE = 24.8105 DIHED = 17.1634 - 1-4 NB = 15.1174 1-4 EEL = -637.8470 VDWAALS = 2789.9114 - EELEC = -21283.7708 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59808.9166 - Density = 0.9925 - DV/DL = -27.7318 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 301.37 PRESS = 0.0 - Etot = -15498.3973 EKtot = 3563.3621 EPtot = -19061.7593 - BOND = 12.8557 ANGLE = 24.8105 DIHED = 17.1634 - 1-4 NB = 15.1174 1-4 EEL = -637.8470 VDWAALS = 2789.9114 - EELEC = -21283.7708 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59808.9166 - Density = 0.9937 - DV/DL = -27.7318 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 197.82 - SC_Etot= 4.1277 SC_EKtot= 4.1277 SC_EPtot = 0.0000 - SC_BOND= 2.3213 SC_ANGLE= 3.4316 SC_DIHED = 4.3479 - SC_14NB= 0.7442 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 296.49 PRESS = 0.0 - Etot = -15518.3990 EKtot = 3499.3958 EPtot = -19017.7948 - BOND = 23.8130 ANGLE = 19.7675 DIHED = 13.6506 - 1-4 NB = 15.9095 1-4 EEL = -637.3015 VDWAALS = 2831.8507 - EELEC = -21285.4846 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60106.7542 - Density = 0.9876 - DV/DL = -41.3390 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 296.32 PRESS = 0.0 - Etot = -15514.1703 EKtot = 3503.6245 EPtot = -19017.7948 - BOND = 23.8130 ANGLE = 19.7675 DIHED = 13.6506 - 1-4 NB = 15.9095 1-4 EEL = -637.3015 VDWAALS = 2831.8507 - EELEC = -21285.4846 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60106.7542 - Density = 0.9888 - DV/DL = -41.3390 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 249.57 - SC_Etot= 5.2075 SC_EKtot= 5.2075 SC_EPtot = 0.0000 - SC_BOND= 1.5749 SC_ANGLE= 2.6508 SC_DIHED = 5.9988 - SC_14NB= 0.9790 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 300.18 PRESS = 0.0 - Etot = -15479.5908 EKtot = 3543.0007 EPtot = -19022.5915 - BOND = 22.2659 ANGLE = 21.6696 DIHED = 20.0039 - 1-4 NB = 14.6614 1-4 EEL = -645.6678 VDWAALS = 2759.2849 - EELEC = -21214.8094 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60229.9052 - Density = 0.9856 - DV/DL = -38.0343 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 300.15 PRESS = 0.0 - Etot = -15473.6655 EKtot = 3548.9260 EPtot = -19022.5915 - BOND = 22.2659 ANGLE = 21.6696 DIHED = 20.0039 - 1-4 NB = 14.6614 1-4 EEL = -645.6678 VDWAALS = 2759.2849 - EELEC = -21214.8094 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60229.9052 - Density = 0.9868 - DV/DL = -38.0343 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 343.49 - SC_Etot= 7.1672 SC_EKtot= 7.1672 SC_EPtot = 0.0000 - SC_BOND= 3.6780 SC_ANGLE= 2.2759 SC_DIHED = 4.2800 - SC_14NB= 0.5422 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 298.62 PRESS = 0.0 - Etot = -15450.8445 EKtot = 3524.5542 EPtot = -18975.3987 - BOND = 32.6807 ANGLE = 14.4825 DIHED = 12.7590 - 1-4 NB = 16.1763 1-4 EEL = -644.0386 VDWAALS = 2835.9154 - EELEC = -21243.3740 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.7989 - Density = 0.9904 - DV/DL = -35.9462 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 298.38 PRESS = 0.0 - Etot = -15447.3997 EKtot = 3527.9990 EPtot = -18975.3987 - BOND = 32.6807 ANGLE = 14.4825 DIHED = 12.7590 - 1-4 NB = 16.1763 1-4 EEL = -644.0386 VDWAALS = 2835.9154 - EELEC = -21243.3740 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.7989 - Density = 0.9916 - DV/DL = -35.9462 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 196.52 - SC_Etot= 4.1006 SC_EKtot= 4.1006 SC_EPtot = 0.0000 - SC_BOND= 3.5145 SC_ANGLE= 2.4104 SC_DIHED = 3.5671 - SC_14NB= 0.6496 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 294.42 PRESS = 0.0 - Etot = -15522.6936 EKtot = 3474.9758 EPtot = -18997.6695 - BOND = 24.5456 ANGLE = 19.3972 DIHED = 13.1091 - 1-4 NB = 14.1174 1-4 EEL = -638.5665 VDWAALS = 2713.5046 - EELEC = -21143.7769 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60093.5882 - Density = 0.9878 - DV/DL = -33.0434 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 294.44 PRESS = 0.0 - Etot = -15516.2581 EKtot = 3481.4114 EPtot = -18997.6695 - BOND = 24.5456 ANGLE = 19.3972 DIHED = 13.1091 - 1-4 NB = 14.1174 1-4 EEL = -638.5665 VDWAALS = 2713.5046 - EELEC = -21143.7769 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60093.5882 - Density = 0.9890 - DV/DL = -33.0434 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 339.59 - SC_Etot= 7.0858 SC_EKtot= 7.0858 SC_EPtot = 0.0000 - SC_BOND= 1.1044 SC_ANGLE= 4.8198 SC_DIHED = 5.5097 - SC_14NB= 0.4093 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 300.89 PRESS = 0.0 - Etot = -15528.2057 EKtot = 3551.3669 EPtot = -19079.5726 - BOND = 29.4364 ANGLE = 24.0948 DIHED = 15.8594 - 1-4 NB = 14.6909 1-4 EEL = -645.1689 VDWAALS = 2838.6740 - EELEC = -21357.1593 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59731.2753 - Density = 0.9938 - DV/DL = -26.7932 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 300.87 PRESS = 0.0 - Etot = -15522.2013 EKtot = 3557.3713 EPtot = -19079.5726 - BOND = 29.4364 ANGLE = 24.0948 DIHED = 15.8594 - 1-4 NB = 14.6909 1-4 EEL = -645.1689 VDWAALS = 2838.6740 - EELEC = -21357.1593 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59731.2753 - Density = 0.9950 - DV/DL = -26.7932 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 332.69 - SC_Etot= 6.9418 SC_EKtot= 6.9418 SC_EPtot = 0.0000 - SC_BOND= 2.2132 SC_ANGLE= 3.8158 SC_DIHED = 3.7076 - SC_14NB= 0.5325 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 297.54 PRESS = 0.0 - Etot = -15550.3855 EKtot = 3511.8569 EPtot = -19062.2424 - BOND = 16.3454 ANGLE = 18.7504 DIHED = 17.1651 - 1-4 NB = 14.0811 1-4 EEL = -637.7761 VDWAALS = 2646.1588 - EELEC = -21136.9671 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60173.7958 - Density = 0.9865 - DV/DL = -35.5969 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 297.54 PRESS = 0.0 - Etot = -15544.1865 EKtot = 3518.0559 EPtot = -19062.2424 - BOND = 16.3454 ANGLE = 18.7504 DIHED = 17.1651 - 1-4 NB = 14.0811 1-4 EEL = -637.7761 VDWAALS = 2646.1588 - EELEC = -21136.9671 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60173.7958 - Density = 0.9877 - DV/DL = -35.5969 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 313.28 - SC_Etot= 6.5368 SC_EKtot= 6.5368 SC_EPtot = 0.0000 - SC_BOND= 3.5951 SC_ANGLE= 3.9739 SC_DIHED = 4.2009 - SC_14NB= 0.5989 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 297.26 PRESS = 0.0 - Etot = -15564.0491 EKtot = 3508.5693 EPtot = -19072.6184 - BOND = 22.5692 ANGLE = 21.1465 DIHED = 12.6587 - 1-4 NB = 16.3281 1-4 EEL = -644.5637 VDWAALS = 2801.0414 - EELEC = -21301.7986 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60164.7933 - Density = 0.9866 - DV/DL = -19.5570 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 297.14 PRESS = 0.0 - Etot = -15559.2839 EKtot = 3513.3345 EPtot = -19072.6184 - BOND = 22.5692 ANGLE = 21.1465 DIHED = 12.6587 - 1-4 NB = 16.3281 1-4 EEL = -644.5637 VDWAALS = 2801.0414 - EELEC = -21301.7986 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60164.7933 - Density = 0.9878 - DV/DL = -19.5570 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 274.15 - SC_Etot= 5.7203 SC_EKtot= 5.7203 SC_EPtot = 0.0000 - SC_BOND= 4.5160 SC_ANGLE= 2.7432 SC_DIHED = 4.1886 - SC_14NB= 0.6485 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 297.92 PRESS = 0.0 - Etot = -15624.2059 EKtot = 3516.3354 EPtot = -19140.5413 - BOND = 15.4067 ANGLE = 16.3976 DIHED = 16.5338 - 1-4 NB = 14.8259 1-4 EEL = -639.1417 VDWAALS = 2836.8098 - EELEC = -21401.3735 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60163.5499 - Density = 0.9866 - DV/DL = -25.1090 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 298.07 PRESS = 0.0 - Etot = -15616.2530 EKtot = 3524.2883 EPtot = -19140.5413 - BOND = 15.4067 ANGLE = 16.3976 DIHED = 16.5338 - 1-4 NB = 14.8259 1-4 EEL = -639.1417 VDWAALS = 2836.8098 - EELEC = -21401.3735 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60163.5499 - Density = 0.9879 - DV/DL = -25.1090 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 384.10 - SC_Etot= 8.0145 SC_EKtot= 8.0145 SC_EPtot = 0.0000 - SC_BOND= 2.2903 SC_ANGLE= 3.1519 SC_DIHED = 3.4294 - SC_14NB= 0.4630 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 300.55 PRESS = 0.0 - Etot = -15431.1112 EKtot = 3547.3850 EPtot = -18978.4962 - BOND = 21.1070 ANGLE = 22.8213 DIHED = 17.0276 - 1-4 NB = 13.7514 1-4 EEL = -639.8583 VDWAALS = 2783.2426 - EELEC = -21196.5879 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60370.5194 - Density = 0.9833 - DV/DL = -38.2587 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 300.56 PRESS = 0.0 - Etot = -15424.7209 EKtot = 3553.7754 EPtot = -18978.4962 - BOND = 21.1070 ANGLE = 22.8213 DIHED = 17.0276 - 1-4 NB = 13.7514 1-4 EEL = -639.8583 VDWAALS = 2783.2426 - EELEC = -21196.5879 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60370.5194 - Density = 0.9845 - DV/DL = -38.2587 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 315.74 - SC_Etot= 6.5881 SC_EKtot= 6.5881 SC_EPtot = 0.0000 - SC_BOND= 2.2936 SC_ANGLE= 3.5386 SC_DIHED = 3.6206 - SC_14NB= 0.7140 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 293.43 PRESS = 0.0 - Etot = -15623.7171 EKtot = 3463.3140 EPtot = -19087.0311 - BOND = 23.3416 ANGLE = 17.1885 DIHED = 16.4735 - 1-4 NB = 14.7241 1-4 EEL = -633.8787 VDWAALS = 2816.4561 - EELEC = -21341.3362 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59995.4187 - Density = 0.9894 - DV/DL = -37.2974 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 293.40 PRESS = 0.0 - Etot = -15617.9440 EKtot = 3469.0872 EPtot = -19087.0311 - BOND = 23.3416 ANGLE = 17.1885 DIHED = 16.4735 - 1-4 NB = 14.7241 1-4 EEL = -633.8787 VDWAALS = 2816.4561 - EELEC = -21341.3362 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59995.4187 - Density = 0.9906 - DV/DL = -37.2974 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 337.61 - SC_Etot= 7.0444 SC_EKtot= 7.0444 SC_EPtot = 0.0000 - SC_BOND= 5.8245 SC_ANGLE= 2.0429 SC_DIHED = 5.2075 - SC_14NB= 0.6035 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 302.00 PRESS = 0.0 - Etot = -15507.9215 EKtot = 3564.4255 EPtot = -19072.3471 - BOND = 30.2237 ANGLE = 26.2522 DIHED = 14.9069 - 1-4 NB = 14.1569 1-4 EEL = -639.9097 VDWAALS = 2797.2853 - EELEC = -21315.2623 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59995.4187 - Density = 0.9894 - DV/DL = -32.9545 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 301.84 PRESS = 0.0 - Etot = -15503.3991 EKtot = 3568.9480 EPtot = -19072.3471 - BOND = 30.2237 ANGLE = 26.2522 DIHED = 14.9069 - 1-4 NB = 14.1569 1-4 EEL = -639.9097 VDWAALS = 2797.2853 - EELEC = -21315.2623 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59995.4187 - Density = 0.9906 - DV/DL = -32.9545 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 300.27 - SC_Etot= 6.2652 SC_EKtot= 6.2652 SC_EPtot = 0.0000 - SC_BOND= 3.0047 SC_ANGLE= 1.5288 SC_DIHED = 4.7122 - SC_14NB= 0.6065 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 303.55 PRESS = 0.0 - Etot = -15413.6871 EKtot = 3582.7363 EPtot = -18996.4234 - BOND = 29.6331 ANGLE = 16.3555 DIHED = 15.3480 - 1-4 NB = 15.8947 1-4 EEL = -640.3561 VDWAALS = 2741.7115 - EELEC = -21175.0102 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60535.9937 - Density = 0.9806 - DV/DL = -33.4121 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 303.29 PRESS = 0.0 - Etot = -15410.4166 EKtot = 3586.0068 EPtot = -18996.4234 - BOND = 29.6331 ANGLE = 16.3555 DIHED = 15.3480 - 1-4 NB = 15.8947 1-4 EEL = -640.3561 VDWAALS = 2741.7115 - EELEC = -21175.0102 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60535.9937 - Density = 0.9818 - DV/DL = -33.4121 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 241.14 - SC_Etot= 5.0316 SC_EKtot= 5.0316 SC_EPtot = 0.0000 - SC_BOND= 2.3978 SC_ANGLE= 5.6433 SC_DIHED = 5.3392 - SC_14NB= 0.1239 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 293.84 PRESS = 0.0 - Etot = -15599.8692 EKtot = 3468.1494 EPtot = -19068.0186 - BOND = 25.7712 ANGLE = 18.7828 DIHED = 11.6990 - 1-4 NB = 16.2321 1-4 EEL = -641.0394 VDWAALS = 2755.9464 - EELEC = -21255.4107 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59891.9346 - Density = 0.9911 - DV/DL = -31.8541 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 293.97 PRESS = 0.0 - Etot = -15592.1544 EKtot = 3475.8643 EPtot = -19068.0186 - BOND = 25.7712 ANGLE = 18.7828 DIHED = 11.6990 - 1-4 NB = 16.2321 1-4 EEL = -641.0394 VDWAALS = 2755.9464 - EELEC = -21255.4107 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59891.9346 - Density = 0.9923 - DV/DL = -31.8541 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 373.88 - SC_Etot= 7.8012 SC_EKtot= 7.8012 SC_EPtot = 0.0000 - SC_BOND= 0.6891 SC_ANGLE= 5.0330 SC_DIHED = 4.7898 - SC_14NB= 0.2018 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 298.54 PRESS = 0.0 - Etot = -15493.3790 EKtot = 3523.6147 EPtot = -19016.9938 - BOND = 16.9808 ANGLE = 25.8611 DIHED = 12.2113 - 1-4 NB = 15.0571 1-4 EEL = -638.0733 VDWAALS = 2756.3802 - EELEC = -21205.4109 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59929.1929 - Density = 0.9905 - DV/DL = -36.5989 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 298.61 PRESS = 0.0 - Etot = -15486.3033 EKtot = 3530.6904 EPtot = -19016.9938 - BOND = 16.9808 ANGLE = 25.8611 DIHED = 12.2113 - 1-4 NB = 15.0571 1-4 EEL = -638.0733 VDWAALS = 2756.3802 - EELEC = -21205.4109 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59929.1929 - Density = 0.9917 - DV/DL = -36.5989 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 339.86 - SC_Etot= 7.0914 SC_EKtot= 7.0914 SC_EPtot = 0.0000 - SC_BOND= 2.2880 SC_ANGLE= 3.1672 SC_DIHED = 6.9741 - SC_14NB= 0.4888 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 295.79 PRESS = 0.0 - Etot = -15573.2976 EKtot = 3491.2104 EPtot = -19064.5081 - BOND = 15.5416 ANGLE = 17.3662 DIHED = 17.9934 - 1-4 NB = 13.0679 1-4 EEL = -638.5153 VDWAALS = 2840.2867 - EELEC = -21330.2485 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59766.0243 - Density = 0.9932 - DV/DL = -32.6277 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 295.49 PRESS = 0.0 - Etot = -15570.7503 EKtot = 3493.7578 EPtot = -19064.5081 - BOND = 15.5416 ANGLE = 17.3662 DIHED = 17.9934 - 1-4 NB = 13.0679 1-4 EEL = -638.5153 VDWAALS = 2840.2867 - EELEC = -21330.2485 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59766.0243 - Density = 0.9944 - DV/DL = -32.6277 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 226.50 - SC_Etot= 4.7260 SC_EKtot= 4.7260 SC_EPtot = 0.0000 - SC_BOND= 3.3316 SC_ANGLE= 2.2302 SC_DIHED = 6.9483 - SC_14NB= 0.5234 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 297.53 PRESS = 0.0 - Etot = -15446.4191 EKtot = 3511.7168 EPtot = -18958.1359 - BOND = 20.3940 ANGLE = 21.4200 DIHED = 15.5302 - 1-4 NB = 16.6867 1-4 EEL = -638.3980 VDWAALS = 2658.5428 - EELEC = -21052.3116 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59794.3353 - Density = 0.9927 - DV/DL = -21.0303 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 297.83 PRESS = 0.0 - Etot = -15436.6100 EKtot = 3521.5259 EPtot = -18958.1359 - BOND = 20.3940 ANGLE = 21.4200 DIHED = 15.5302 - 1-4 NB = 16.6867 1-4 EEL = -638.3980 VDWAALS = 2658.5428 - EELEC = -21052.3116 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59794.3353 - Density = 0.9940 - DV/DL = -21.0303 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 483.73 - SC_Etot= 10.0932 SC_EKtot= 10.0932 SC_EPtot = 0.0000 - SC_BOND= 2.6180 SC_ANGLE= 3.6504 SC_DIHED = 3.4035 - SC_14NB= 0.5989 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 301.40 PRESS = 0.0 - Etot = -15511.3280 EKtot = 3557.3955 EPtot = -19068.7235 - BOND = 27.6731 ANGLE = 18.2717 DIHED = 12.0839 - 1-4 NB = 15.2331 1-4 EEL = -636.2011 VDWAALS = 2729.8791 - EELEC = -21235.6633 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59334.5610 - Density = 1.0004 - DV/DL = -33.6303 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 301.38 PRESS = 0.0 - Etot = -15505.2608 EKtot = 3563.4626 EPtot = -19068.7235 - BOND = 27.6731 ANGLE = 18.2717 DIHED = 12.0839 - 1-4 NB = 15.2331 1-4 EEL = -636.2011 VDWAALS = 2729.8791 - EELEC = -21235.6633 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59334.5610 - Density = 1.0017 - DV/DL = -33.6303 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 291.10 - SC_Etot= 6.0740 SC_EKtot= 6.0740 SC_EPtot = 0.0000 - SC_BOND= 3.9517 SC_ANGLE= 2.0117 SC_DIHED = 5.0125 - SC_14NB= 0.3909 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 295.66 PRESS = 0.0 - Etot = -15646.3811 EKtot = 3489.6230 EPtot = -19136.0041 - BOND = 22.8004 ANGLE = 25.2850 DIHED = 16.0052 - 1-4 NB = 14.7198 1-4 EEL = -638.9544 VDWAALS = 2767.7109 - EELEC = -21343.5710 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59631.0709 - Density = 0.9954 - DV/DL = -37.9647 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 295.57 PRESS = 0.0 - Etot = -15641.2492 EKtot = 3494.7549 EPtot = -19136.0041 - BOND = 22.8004 ANGLE = 25.2850 DIHED = 16.0052 - 1-4 NB = 14.7198 1-4 EEL = -638.9544 VDWAALS = 2767.7109 - EELEC = -21343.5710 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59631.0709 - Density = 0.9967 - DV/DL = -37.9647 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 251.95 - SC_Etot= 5.2570 SC_EKtot= 5.2570 SC_EPtot = 0.0000 - SC_BOND= 5.7035 SC_ANGLE= 5.1198 SC_DIHED = 3.7730 - SC_14NB= 0.3678 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 302.09 PRESS = 0.0 - Etot = -15378.9509 EKtot = 3565.5405 EPtot = -18944.4914 - BOND = 23.0187 ANGLE = 22.3096 DIHED = 15.0720 - 1-4 NB = 14.4186 1-4 EEL = -640.8291 VDWAALS = 2752.7688 - EELEC = -21131.2499 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59955.9635 - Density = 0.9901 - DV/DL = -39.2112 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 302.05 PRESS = 0.0 - Etot = -15373.0934 EKtot = 3571.3979 EPtot = -18944.4914 - BOND = 23.0187 ANGLE = 22.3096 DIHED = 15.0720 - 1-4 NB = 14.4186 1-4 EEL = -640.8291 VDWAALS = 2752.7688 - EELEC = -21131.2499 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59955.9635 - Density = 0.9913 - DV/DL = -39.2112 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 354.06 - SC_Etot= 7.3877 SC_EKtot= 7.3877 SC_EPtot = 0.0000 - SC_BOND= 3.2099 SC_ANGLE= 3.1326 SC_DIHED = 6.0824 - SC_14NB= 0.8042 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 296.45 PRESS = 0.0 - Etot = -15500.9560 EKtot = 3498.9744 EPtot = -18999.9304 - BOND = 25.9575 ANGLE = 18.3153 DIHED = 10.7920 - 1-4 NB = 15.7863 1-4 EEL = -640.6390 VDWAALS = 2731.3254 - EELEC = -21161.4679 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60045.3378 - Density = 0.9886 - DV/DL = -30.8513 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 296.30 PRESS = 0.0 - Etot = -15496.4868 EKtot = 3503.4436 EPtot = -18999.9304 - BOND = 25.9575 ANGLE = 18.3153 DIHED = 10.7920 - 1-4 NB = 15.7863 1-4 EEL = -640.6390 VDWAALS = 2731.3254 - EELEC = -21161.4679 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60045.3378 - Density = 0.9898 - DV/DL = -30.8513 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 234.15 - SC_Etot= 4.8857 SC_EKtot= 4.8857 SC_EPtot = 0.0000 - SC_BOND= 3.6980 SC_ANGLE= 1.6105 SC_DIHED = 3.8261 - SC_14NB= 0.4464 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 298.11 PRESS = 0.0 - Etot = -15515.5356 EKtot = 3518.5533 EPtot = -19034.0890 - BOND = 23.2694 ANGLE = 20.4556 DIHED = 16.3446 - 1-4 NB = 14.9987 1-4 EEL = -639.5616 VDWAALS = 2789.2054 - EELEC = -21258.8011 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60073.4769 - Density = 0.9881 - DV/DL = -32.0309 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.95 PRESS = 0.0 - Etot = 84.8532 EKtot = 46.6177 EPtot = 69.3364 - BOND = 3.8877 ANGLE = 3.5954 DIHED = 3.4997 - 1-4 NB = 1.4425 1-4 EEL = 4.3032 VDWAALS = 69.1195 - EELEC = 110.4001 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 333.9057 - Density = 0.0055 - DV/DL = 7.5657 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 298.06 PRESS = 0.0 - Etot = -15509.8794 EKtot = 3524.2096 EPtot = -19034.0890 - BOND = 23.2694 ANGLE = 20.4556 DIHED = 16.3446 - 1-4 NB = 14.9987 1-4 EEL = -639.5616 VDWAALS = 2789.2054 - EELEC = -21258.8011 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60073.4769 - Density = 0.9894 - DV/DL = -32.0309 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 306.97 - SC_Etot= 18.2207 SC_EKtot= 6.4052 SC_EPtot = 11.8156 - SC_BOND= 3.0371 SC_ANGLE= 3.4033 SC_DIHED = 4.8965 - SC_14NB= 0.5986 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.95 PRESS = 0.0 - Etot = 84.8346 EKtot = 46.6832 EPtot = 69.3364 - BOND = 3.8877 ANGLE = 3.5954 DIHED = 3.4997 - 1-4 NB = 1.4425 1-4 EEL = 4.3032 VDWAALS = 69.1195 - EELEC = 110.4001 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 333.9057 - Density = 0.0055 - DV/DL = 7.5657 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 93.14 - SC_Etot= 3.3344 SC_EKtot= 1.9434 SC_EPtot = 2.7548 - SC_BOND= 1.6715 SC_ANGLE= 1.4330 SC_DIHED = 1.3695 - SC_14NB= 0.2854 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.95 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -31.7109 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3358 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -31.7109 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 300.54 PRESS = 0.0 - Etot = -15396.2561 EKtot = 3547.2295 EPtot = -18943.4856 - BOND = 29.5039 ANGLE = 18.3176 DIHED = 16.9535 - 1-4 NB = 14.8393 1-4 EEL = -642.9413 VDWAALS = 2749.6017 - EELEC = -21129.7603 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59982.2767 - Density = 0.9896 - DV/DL = -35.6905 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 300.46 PRESS = 0.0 - Etot = -15390.9197 EKtot = 3552.5659 EPtot = -18943.4856 - BOND = 29.5039 ANGLE = 18.3176 DIHED = 16.9535 - 1-4 NB = 14.8393 1-4 EEL = -642.9413 VDWAALS = 2749.6017 - EELEC = -21129.7603 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59982.2767 - Density = 0.9908 - DV/DL = -35.6905 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 285.29 - SC_Etot= 5.9528 SC_EKtot= 5.9528 SC_EPtot = 0.0000 - SC_BOND= 0.3769 SC_ANGLE= 3.4753 SC_DIHED = 3.9499 - SC_14NB= 0.2598 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 296.89 PRESS = 0.0 - Etot = -15607.9623 EKtot = 3504.2153 EPtot = -19112.1776 - BOND = 17.5285 ANGLE = 22.4046 DIHED = 13.2176 - 1-4 NB = 13.7195 1-4 EEL = -637.9637 VDWAALS = 2777.3000 - EELEC = -21318.3840 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59653.3396 - Density = 0.9951 - DV/DL = -34.5603 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 296.84 PRESS = 0.0 - Etot = -15602.4530 EKtot = 3509.7246 EPtot = -19112.1776 - BOND = 17.5285 ANGLE = 22.4046 DIHED = 13.2176 - 1-4 NB = 13.7195 1-4 EEL = -637.9637 VDWAALS = 2777.3000 - EELEC = -21318.3840 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59653.3396 - Density = 0.9963 - DV/DL = -34.5603 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 277.56 - SC_Etot= 5.7914 SC_EKtot= 5.7914 SC_EPtot = 0.0000 - SC_BOND= 2.2866 SC_ANGLE= 8.1493 SC_DIHED = 3.5633 - SC_14NB= 1.0886 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 293.93 PRESS = 0.0 - Etot = -15579.3204 EKtot = 3469.2783 EPtot = -19048.5987 - BOND = 32.7989 ANGLE = 22.2259 DIHED = 16.1161 - 1-4 NB = 16.6231 1-4 EEL = -642.4800 VDWAALS = 2858.5120 - EELEC = -21352.3946 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59582.8310 - Density = 0.9963 - DV/DL = -35.6003 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 294.11 PRESS = 0.0 - Etot = -15571.0821 EKtot = 3477.5166 EPtot = -19048.5987 - BOND = 32.7989 ANGLE = 22.2259 DIHED = 16.1161 - 1-4 NB = 16.6231 1-4 EEL = -642.4800 VDWAALS = 2858.5120 - EELEC = -21352.3946 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59582.8310 - Density = 0.9975 - DV/DL = -35.6003 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 430.52 - SC_Etot= 8.9831 SC_EKtot= 8.9831 SC_EPtot = 0.0000 - SC_BOND= 2.4049 SC_ANGLE= 0.9318 SC_DIHED = 6.0200 - SC_14NB= 0.5256 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 299.26 PRESS = 0.0 - Etot = -15482.5683 EKtot = 3532.1770 EPtot = -19014.7453 - BOND = 25.9360 ANGLE = 25.0672 DIHED = 15.3107 - 1-4 NB = 14.9263 1-4 EEL = -636.5425 VDWAALS = 2725.9833 - EELEC = -21185.4263 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60158.8737 - Density = 0.9867 - DV/DL = -35.8496 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 299.63 PRESS = 0.0 - Etot = -15472.0404 EKtot = 3542.7048 EPtot = -19014.7453 - BOND = 25.9360 ANGLE = 25.0672 DIHED = 15.3107 - 1-4 NB = 14.9263 1-4 EEL = -636.5425 VDWAALS = 2725.9833 - EELEC = -21185.4263 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60158.8737 - Density = 0.9879 - DV/DL = -35.8496 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 508.32 - SC_Etot= 10.6063 SC_EKtot= 10.6063 SC_EPtot = 0.0000 - SC_BOND= 1.8880 SC_ANGLE= 2.9456 SC_DIHED = 4.8256 - SC_14NB= 0.2419 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 299.28 PRESS = 0.0 - Etot = -15529.4741 EKtot = 3532.4106 EPtot = -19061.8848 - BOND = 20.7436 ANGLE = 18.8773 DIHED = 12.8866 - 1-4 NB = 13.7912 1-4 EEL = -633.7302 VDWAALS = 2807.3468 - EELEC = -21301.8000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60373.3299 - Density = 0.9832 - DV/DL = -28.1678 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 299.22 PRESS = 0.0 - Etot = -15523.9189 EKtot = 3537.9658 EPtot = -19061.8848 - BOND = 20.7436 ANGLE = 18.8773 DIHED = 12.8866 - 1-4 NB = 13.7912 1-4 EEL = -633.7302 VDWAALS = 2807.3468 - EELEC = -21301.8000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60373.3299 - Density = 0.9844 - DV/DL = -28.1678 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 306.72 - SC_Etot= 6.3998 SC_EKtot= 6.3998 SC_EPtot = 0.0000 - SC_BOND= 1.9425 SC_ANGLE= 6.2411 SC_DIHED = 2.6100 - SC_14NB= 0.2291 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 289.89 PRESS = 0.0 - Etot = -15602.8224 EKtot = 3421.5488 EPtot = -19024.3712 - BOND = 16.5594 ANGLE = 26.7273 DIHED = 19.9300 - 1-4 NB = 17.6798 1-4 EEL = -639.5338 VDWAALS = 2648.5109 - EELEC = -21114.2449 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60164.2570 - Density = 0.9866 - DV/DL = -40.4096 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 289.93 PRESS = 0.0 - Etot = -15596.3082 EKtot = 3428.0630 EPtot = -19024.3712 - BOND = 16.5594 ANGLE = 26.7273 DIHED = 19.9300 - 1-4 NB = 17.6798 1-4 EEL = -639.5338 VDWAALS = 2648.5109 - EELEC = -21114.2449 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60164.2570 - Density = 0.9878 - DV/DL = -40.4096 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 341.17 - SC_Etot= 7.1187 SC_EKtot= 7.1187 SC_EPtot = 0.0000 - SC_BOND= 6.1486 SC_ANGLE= 7.0604 SC_DIHED = 4.3059 - SC_14NB= 0.3965 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 300.18 PRESS = 0.0 - Etot = -15502.5427 EKtot = 3542.9983 EPtot = -19045.5409 - BOND = 21.2438 ANGLE = 19.9960 DIHED = 19.1498 - 1-4 NB = 13.8027 1-4 EEL = -635.6193 VDWAALS = 2817.6369 - EELEC = -21301.7509 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59706.8522 - Density = 0.9942 - DV/DL = -41.5629 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 300.05 PRESS = 0.0 - Etot = -15497.8561 EKtot = 3547.6848 EPtot = -19045.5409 - BOND = 21.2438 ANGLE = 19.9960 DIHED = 19.1498 - 1-4 NB = 13.8027 1-4 EEL = -635.6193 VDWAALS = 2817.6369 - EELEC = -21301.7509 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59706.8522 - Density = 0.9954 - DV/DL = -41.5629 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 247.93 - SC_Etot= 5.1731 SC_EKtot= 5.1731 SC_EPtot = 0.0000 - SC_BOND= 1.0587 SC_ANGLE= 2.2657 SC_DIHED = 4.8430 - SC_14NB= 0.3802 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 301.65 PRESS = 0.0 - Etot = -15486.5917 EKtot = 3560.3359 EPtot = -19046.9276 - BOND = 22.7429 ANGLE = 17.8955 DIHED = 13.2701 - 1-4 NB = 13.8458 1-4 EEL = -636.5168 VDWAALS = 2829.4162 - EELEC = -21307.5813 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59771.8068 - Density = 0.9931 - DV/DL = -36.9183 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 301.55 PRESS = 0.0 - Etot = -15481.4056 EKtot = 3565.5220 EPtot = -19046.9276 - BOND = 22.7429 ANGLE = 17.8955 DIHED = 13.2701 - 1-4 NB = 13.8458 1-4 EEL = -636.5168 VDWAALS = 2829.4162 - EELEC = -21307.5813 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59771.8068 - Density = 0.9943 - DV/DL = -36.9183 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 265.20 - SC_Etot= 5.5336 SC_EKtot= 5.5336 SC_EPtot = 0.0000 - SC_BOND= 4.7984 SC_ANGLE= 1.7713 SC_DIHED = 4.1435 - SC_14NB= 0.2495 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 302.52 PRESS = 0.0 - Etot = -15564.8563 EKtot = 3570.6548 EPtot = -19135.5111 - BOND = 26.0185 ANGLE = 19.5091 DIHED = 18.8925 - 1-4 NB = 14.7072 1-4 EEL = -641.8837 VDWAALS = 2745.3828 - EELEC = -21318.1375 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59566.6842 - Density = 0.9965 - DV/DL = -33.4303 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 302.33 PRESS = 0.0 - Etot = -15560.7660 EKtot = 3574.7451 EPtot = -19135.5111 - BOND = 26.0185 ANGLE = 19.5091 DIHED = 18.8925 - 1-4 NB = 14.7072 1-4 EEL = -641.8837 VDWAALS = 2745.3828 - EELEC = -21318.1375 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59566.6842 - Density = 0.9978 - DV/DL = -33.4303 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 255.87 - SC_Etot= 5.3388 SC_EKtot= 5.3388 SC_EPtot = 0.0000 - SC_BOND= 1.3608 SC_ANGLE= 5.2334 SC_DIHED = 5.0724 - SC_14NB= 0.4745 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 294.14 PRESS = 0.0 - Etot = -15618.0187 EKtot = 3471.6841 EPtot = -19089.7028 - BOND = 22.4135 ANGLE = 21.1390 DIHED = 16.2421 - 1-4 NB = 15.1402 1-4 EEL = -641.7245 VDWAALS = 2923.0662 - EELEC = -21445.9793 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59556.9033 - Density = 0.9967 - DV/DL = -38.4434 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 294.06 PRESS = 0.0 - Etot = -15612.8136 EKtot = 3476.8892 EPtot = -19089.7028 - BOND = 22.4135 ANGLE = 21.1390 DIHED = 16.2421 - 1-4 NB = 15.1402 1-4 EEL = -641.7245 VDWAALS = 2923.0662 - EELEC = -21445.9793 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59556.9033 - Density = 0.9979 - DV/DL = -38.4434 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 281.11 - SC_Etot= 5.8655 SC_EKtot= 5.8655 SC_EPtot = 0.0000 - SC_BOND= 3.0044 SC_ANGLE= 3.7305 SC_DIHED = 4.6046 - SC_14NB= 0.8744 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 297.64 PRESS = 0.0 - Etot = -15524.2117 EKtot = 3513.0725 EPtot = -19037.2842 - BOND = 23.9418 ANGLE = 18.1266 DIHED = 19.4392 - 1-4 NB = 16.2319 1-4 EEL = -650.0400 VDWAALS = 2710.6304 - EELEC = -21175.6142 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60090.9337 - Density = 0.9878 - DV/DL = -35.2697 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 297.52 PRESS = 0.0 - Etot = -15519.4720 EKtot = 3517.8123 EPtot = -19037.2842 - BOND = 23.9418 ANGLE = 18.1266 DIHED = 19.4392 - 1-4 NB = 16.2319 1-4 EEL = -650.0400 VDWAALS = 2710.6304 - EELEC = -21175.6142 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60090.9337 - Density = 0.9890 - DV/DL = -35.2697 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 276.11 - SC_Etot= 5.7611 SC_EKtot= 5.7611 SC_EPtot = 0.0000 - SC_BOND= 4.1953 SC_ANGLE= 1.0898 SC_DIHED = 4.1763 - SC_14NB= 0.6146 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 303.50 PRESS = 0.0 - Etot = -15536.1667 EKtot = 3582.1851 EPtot = -19118.3518 - BOND = 24.1584 ANGLE = 24.1217 DIHED = 15.8588 - 1-4 NB = 12.7883 1-4 EEL = -638.6314 VDWAALS = 2948.4669 - EELEC = -21505.1143 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60049.5367 - Density = 0.9885 - DV/DL = -32.8514 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 303.52 PRESS = 0.0 - Etot = -15529.5637 EKtot = 3588.7881 EPtot = -19118.3518 - BOND = 24.1584 ANGLE = 24.1217 DIHED = 15.8588 - 1-4 NB = 12.7883 1-4 EEL = -638.6314 VDWAALS = 2948.4669 - EELEC = -21505.1143 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60049.5367 - Density = 0.9897 - DV/DL = -32.8514 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 358.14 - SC_Etot= 7.4728 SC_EKtot= 7.4728 SC_EPtot = 0.0000 - SC_BOND= 3.9490 SC_ANGLE= 3.2880 SC_DIHED = 4.9078 - SC_14NB= 0.5260 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 297.86 PRESS = 0.0 - Etot = -15551.7852 EKtot = 3515.5833 EPtot = -19067.3684 - BOND = 29.2138 ANGLE = 23.4383 DIHED = 14.6364 - 1-4 NB = 16.8970 1-4 EEL = -641.7238 VDWAALS = 2819.5424 - EELEC = -21329.3725 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60057.0020 - Density = 0.9884 - DV/DL = -20.2154 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 297.85 PRESS = 0.0 - Etot = -15545.6631 EKtot = 3521.7053 EPtot = -19067.3684 - BOND = 29.2138 ANGLE = 23.4383 DIHED = 14.6364 - 1-4 NB = 16.8970 1-4 EEL = -641.7238 VDWAALS = 2819.5424 - EELEC = -21329.3725 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60057.0020 - Density = 0.9896 - DV/DL = -20.2154 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 297.53 - SC_Etot= 6.2082 SC_EKtot= 6.2082 SC_EPtot = 0.0000 - SC_BOND= 4.2906 SC_ANGLE= 3.7043 SC_DIHED = 3.6391 - SC_14NB= 0.7988 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 297.66 PRESS = 0.0 - Etot = -15565.7095 EKtot = 3513.2817 EPtot = -19078.9913 - BOND = 20.4173 ANGLE = 18.1195 DIHED = 18.4860 - 1-4 NB = 15.8470 1-4 EEL = -643.1128 VDWAALS = 2891.9171 - EELEC = -21400.6654 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60035.4124 - Density = 0.9887 - DV/DL = -39.7509 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 297.60 PRESS = 0.0 - Etot = -15560.1861 EKtot = 3518.8052 EPtot = -19078.9913 - BOND = 20.4173 ANGLE = 18.1195 DIHED = 18.4860 - 1-4 NB = 15.8470 1-4 EEL = -643.1128 VDWAALS = 2891.9171 - EELEC = -21400.6654 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60035.4124 - Density = 0.9900 - DV/DL = -39.7509 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 289.16 - SC_Etot= 6.0334 SC_EKtot= 6.0334 SC_EPtot = 0.0000 - SC_BOND= 1.8515 SC_ANGLE= 4.0321 SC_DIHED = 4.3975 - SC_14NB= 0.4924 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 308.50 PRESS = 0.0 - Etot = -15314.7240 EKtot = 3641.1968 EPtot = -18955.9208 - BOND = 23.1077 ANGLE = 19.8219 DIHED = 13.1444 - 1-4 NB = 13.0007 1-4 EEL = -634.1532 VDWAALS = 2817.9212 - EELEC = -21208.7633 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60242.7733 - Density = 0.9853 - DV/DL = -28.0500 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 308.43 PRESS = 0.0 - Etot = -15309.1112 EKtot = 3646.8096 EPtot = -18955.9208 - BOND = 23.1077 ANGLE = 19.8219 DIHED = 13.1444 - 1-4 NB = 13.0007 1-4 EEL = -634.1532 VDWAALS = 2817.9212 - EELEC = -21208.7633 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60242.7733 - Density = 0.9866 - DV/DL = -28.0500 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 315.35 - SC_Etot= 6.5800 SC_EKtot= 6.5800 SC_EPtot = 0.0000 - SC_BOND= 1.5965 SC_ANGLE= 2.9023 SC_DIHED = 4.4829 - SC_14NB= 0.3979 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 309.29 PRESS = 0.0 - Etot = -15247.6660 EKtot = 3650.5215 EPtot = -18898.1875 - BOND = 20.4868 ANGLE = 24.6852 DIHED = 19.5298 - 1-4 NB = 18.1382 1-4 EEL = -642.5192 VDWAALS = 2843.3803 - EELEC = -21181.8886 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59754.8664 - Density = 0.9934 - DV/DL = -28.8543 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 309.23 PRESS = 0.0 - Etot = -15241.9444 EKtot = 3656.2432 EPtot = -18898.1875 - BOND = 20.4868 ANGLE = 24.6852 DIHED = 19.5298 - 1-4 NB = 18.1382 1-4 EEL = -642.5192 VDWAALS = 2843.3803 - EELEC = -21181.8886 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59754.8664 - Density = 0.9946 - DV/DL = -28.8543 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 302.27 - SC_Etot= 6.3070 SC_EKtot= 6.3070 SC_EPtot = 0.0000 - SC_BOND= 2.1816 SC_ANGLE= 5.4668 SC_DIHED = 3.0988 - SC_14NB= 1.8702 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 302.88 PRESS = 0.0 - Etot = -15415.7027 EKtot = 3574.8411 EPtot = -18990.5438 - BOND = 20.2379 ANGLE = 16.3358 DIHED = 17.9702 - 1-4 NB = 15.8273 1-4 EEL = -638.6084 VDWAALS = 2810.6452 - EELEC = -21232.9519 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59934.5913 - Density = 0.9904 - DV/DL = -31.2045 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 302.76 PRESS = 0.0 - Etot = -15410.8106 EKtot = 3579.7332 EPtot = -18990.5438 - BOND = 20.2379 ANGLE = 16.3358 DIHED = 17.9702 - 1-4 NB = 15.8273 1-4 EEL = -638.6084 VDWAALS = 2810.6452 - EELEC = -21232.9519 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59934.5913 - Density = 0.9916 - DV/DL = -31.2045 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 254.05 - SC_Etot= 5.3008 SC_EKtot= 5.3008 SC_EPtot = 0.0000 - SC_BOND= 0.5573 SC_ANGLE= 3.9556 SC_DIHED = 5.1448 - SC_14NB= 0.7014 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 297.71 PRESS = 0.0 - Etot = -15536.9987 EKtot = 3513.8723 EPtot = -19050.8710 - BOND = 30.8407 ANGLE = 16.4927 DIHED = 14.0900 - 1-4 NB = 13.6302 1-4 EEL = -634.8788 VDWAALS = 2771.3377 - EELEC = -21262.3835 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60310.7735 - Density = 0.9842 - DV/DL = -32.4593 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 297.40 PRESS = 0.0 - Etot = -15534.4245 EKtot = 3516.4465 EPtot = -19050.8710 - BOND = 30.8407 ANGLE = 16.4927 DIHED = 14.0900 - 1-4 NB = 13.6302 1-4 EEL = -634.8788 VDWAALS = 2771.3377 - EELEC = -21262.3835 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60310.7735 - Density = 0.9854 - DV/DL = -32.4593 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 197.45 - SC_Etot= 4.1199 SC_EKtot= 4.1199 SC_EPtot = 0.0000 - SC_BOND= 2.7431 SC_ANGLE= 3.9101 SC_DIHED = 3.2807 - SC_14NB= 0.1938 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 299.37 PRESS = 0.0 - Etot = -15515.1940 EKtot = 3533.4434 EPtot = -19048.6374 - BOND = 20.6160 ANGLE = 15.4346 DIHED = 18.0334 - 1-4 NB = 14.8770 1-4 EEL = -641.2398 VDWAALS = 2880.6571 - EELEC = -21357.0155 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60051.3351 - Density = 0.9885 - DV/DL = -33.1332 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 299.32 PRESS = 0.0 - Etot = -15509.5864 EKtot = 3539.0510 EPtot = -19048.6374 - BOND = 20.6160 ANGLE = 15.4346 DIHED = 18.0334 - 1-4 NB = 14.8770 1-4 EEL = -641.2398 VDWAALS = 2880.6571 - EELEC = -21357.0155 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60051.3351 - Density = 0.9897 - DV/DL = -33.1332 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 306.15 - SC_Etot= 6.3880 SC_EKtot= 6.3880 SC_EPtot = 0.0000 - SC_BOND= 1.5321 SC_ANGLE= 5.1093 SC_DIHED = 5.9728 - SC_14NB= 0.2936 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 300.89 PRESS = 0.0 - Etot = -15547.2076 EKtot = 3551.3945 EPtot = -19098.6022 - BOND = 20.7120 ANGLE = 17.3463 DIHED = 20.1421 - 1-4 NB = 16.1097 1-4 EEL = -643.1504 VDWAALS = 2893.0596 - EELEC = -21422.8215 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59965.7809 - Density = 0.9899 - DV/DL = -30.4620 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 301.02 PRESS = 0.0 - Etot = -15539.3947 EKtot = 3559.2075 EPtot = -19098.6022 - BOND = 20.7120 ANGLE = 17.3463 DIHED = 20.1421 - 1-4 NB = 16.1097 1-4 EEL = -643.1504 VDWAALS = 2893.0596 - EELEC = -21422.8215 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59965.7809 - Density = 0.9911 - DV/DL = -30.4620 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 427.35 - SC_Etot= 8.9169 SC_EKtot= 8.9169 SC_EPtot = 0.0000 - SC_BOND= 1.4272 SC_ANGLE= 5.0840 SC_DIHED = 4.1223 - SC_14NB= 0.9959 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 298.16 PRESS = 0.0 - Etot = -15534.3497 EKtot = 3519.1851 EPtot = -19053.5347 - BOND = 18.1139 ANGLE = 24.8676 DIHED = 17.5466 - 1-4 NB = 15.6666 1-4 EEL = -647.0858 VDWAALS = 2805.9787 - EELEC = -21288.6224 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60180.2172 - Density = 0.9864 - DV/DL = -34.5441 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 297.99 PRESS = 0.0 - Etot = -15530.1446 EKtot = 3523.3901 EPtot = -19053.5347 - BOND = 18.1139 ANGLE = 24.8676 DIHED = 17.5466 - 1-4 NB = 15.6666 1-4 EEL = -647.0858 VDWAALS = 2805.9787 - EELEC = -21288.6224 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60180.2172 - Density = 0.9876 - DV/DL = -34.5441 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 215.63 - SC_Etot= 4.4992 SC_EKtot= 4.4992 SC_EPtot = 0.0000 - SC_BOND= 6.8284 SC_ANGLE= 2.6051 SC_DIHED = 5.7817 - SC_14NB= 0.4090 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 295.32 PRESS = 0.0 - Etot = -15510.2415 EKtot = 3485.6165 EPtot = -18995.8579 - BOND = 14.9776 ANGLE = 17.4522 DIHED = 19.9518 - 1-4 NB = 14.5254 1-4 EEL = -639.9411 VDWAALS = 2768.7878 - EELEC = -21191.6116 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60845.2134 - Density = 0.9756 - DV/DL = -30.3513 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 295.22 PRESS = 0.0 - Etot = -15505.2346 EKtot = 3490.6233 EPtot = -18995.8579 - BOND = 14.9776 ANGLE = 17.4522 DIHED = 19.9518 - 1-4 NB = 14.5254 1-4 EEL = -639.9411 VDWAALS = 2768.7878 - EELEC = -21191.6116 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60845.2134 - Density = 0.9768 - DV/DL = -30.3513 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 333.04 - SC_Etot= 6.9491 SC_EKtot= 6.9491 SC_EPtot = 0.0000 - SC_BOND= 3.4189 SC_ANGLE= 4.0690 SC_DIHED = 2.8620 - SC_14NB= 0.6006 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 298.24 PRESS = 0.0 - Etot = -15557.8356 EKtot = 3520.1155 EPtot = -19077.9511 - BOND = 22.8740 ANGLE = 15.3649 DIHED = 20.4461 - 1-4 NB = 14.7356 1-4 EEL = -632.9067 VDWAALS = 2853.9227 - EELEC = -21372.3877 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60018.2683 - Density = 0.9890 - DV/DL = -32.0880 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 298.18 PRESS = 0.0 - Etot = -15552.3187 EKtot = 3525.6323 EPtot = -19077.9511 - BOND = 22.8740 ANGLE = 15.3649 DIHED = 20.4461 - 1-4 NB = 14.7356 1-4 EEL = -632.9067 VDWAALS = 2853.9227 - EELEC = -21372.3877 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60018.2683 - Density = 0.9902 - DV/DL = -32.0880 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 283.35 - SC_Etot= 5.9122 SC_EKtot= 5.9122 SC_EPtot = 0.0000 - SC_BOND= 2.1377 SC_ANGLE= 4.2189 SC_DIHED = 6.0796 - SC_14NB= 0.3732 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 301.85 PRESS = 0.0 - Etot = -15348.3491 EKtot = 3562.7119 EPtot = -18911.0610 - BOND = 26.0922 ANGLE = 15.0099 DIHED = 20.3490 - 1-4 NB = 16.7002 1-4 EEL = -647.4984 VDWAALS = 2755.1365 - EELEC = -21096.8504 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60127.7279 - Density = 0.9872 - DV/DL = -40.7965 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 302.14 PRESS = 0.0 - Etot = -15338.6536 EKtot = 3572.4075 EPtot = -18911.0610 - BOND = 26.0922 ANGLE = 15.0099 DIHED = 20.3490 - 1-4 NB = 16.7002 1-4 EEL = -647.4984 VDWAALS = 2755.1365 - EELEC = -21096.8504 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60127.7279 - Density = 0.9884 - DV/DL = -40.7965 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 474.04 - SC_Etot= 9.8911 SC_EKtot= 9.8911 SC_EPtot = 0.0000 - SC_BOND= 1.2833 SC_ANGLE= 4.5678 SC_DIHED = 3.8331 - SC_14NB= 0.4459 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 302.24 PRESS = 0.0 - Etot = -15378.5834 EKtot = 3567.3452 EPtot = -18945.9286 - BOND = 19.6422 ANGLE = 20.8198 DIHED = 23.8766 - 1-4 NB = 12.1203 1-4 EEL = -635.5011 VDWAALS = 2665.7625 - EELEC = -21052.6489 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60148.2746 - Density = 0.9869 - DV/DL = -28.2890 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 301.92 PRESS = 0.0 - Etot = -15376.0868 EKtot = 3569.8418 EPtot = -18945.9286 - BOND = 19.6422 ANGLE = 20.8198 DIHED = 23.8766 - 1-4 NB = 12.1203 1-4 EEL = -635.5011 VDWAALS = 2665.7625 - EELEC = -21052.6489 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60148.2746 - Density = 0.9881 - DV/DL = -28.2890 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 145.16 - SC_Etot= 3.0287 SC_EKtot= 3.0287 SC_EPtot = 0.0000 - SC_BOND= 1.0723 SC_ANGLE= 4.2116 SC_DIHED = 4.5371 - SC_14NB= 1.3097 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 297.61 PRESS = 0.0 - Etot = -15594.4950 EKtot = 3512.6711 EPtot = -19107.1661 - BOND = 17.7931 ANGLE = 21.2989 DIHED = 11.3709 - 1-4 NB = 15.7732 1-4 EEL = -638.0710 VDWAALS = 2818.5744 - EELEC = -21353.9056 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59451.7609 - Density = 0.9985 - DV/DL = -21.9036 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 297.65 PRESS = 0.0 - Etot = -15587.7914 EKtot = 3519.3748 EPtot = -19107.1661 - BOND = 17.7931 ANGLE = 21.2989 DIHED = 11.3709 - 1-4 NB = 15.7732 1-4 EEL = -638.0710 VDWAALS = 2818.5744 - EELEC = -21353.9056 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59451.7609 - Density = 0.9997 - DV/DL = -21.9036 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 401.47 - SC_Etot= 8.3768 SC_EKtot= 8.3768 SC_EPtot = 0.0000 - SC_BOND= 4.9560 SC_ANGLE= 1.3347 SC_DIHED = 5.4185 - SC_14NB= 0.4102 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 299.32 PRESS = 0.0 - Etot = -15413.2428 EKtot = 3532.8000 EPtot = -18946.0428 - BOND = 18.1719 ANGLE = 19.9478 DIHED = 17.5159 - 1-4 NB = 13.3144 1-4 EEL = -640.9469 VDWAALS = 2700.8224 - EELEC = -21074.8683 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60794.5642 - Density = 0.9764 - DV/DL = -24.8973 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 299.02 PRESS = 0.0 - Etot = -15410.4430 EKtot = 3535.5999 EPtot = -18946.0428 - BOND = 18.1719 ANGLE = 19.9478 DIHED = 17.5159 - 1-4 NB = 13.3144 1-4 EEL = -640.9469 VDWAALS = 2700.8224 - EELEC = -21074.8683 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60794.5642 - Density = 0.9776 - DV/DL = -24.8973 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 194.35 - SC_Etot= 4.0552 SC_EKtot= 4.0552 SC_EPtot = 0.0000 - SC_BOND= 2.1915 SC_ANGLE= 2.1187 SC_DIHED = 4.1502 - SC_14NB= 0.6915 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 300.16 PRESS = 0.0 - Etot = -15607.7110 EKtot = 3542.7515 EPtot = -19150.4625 - BOND = 24.2281 ANGLE = 22.2636 DIHED = 11.6162 - 1-4 NB = 13.9369 1-4 EEL = -633.6767 VDWAALS = 2792.2353 - EELEC = -21381.0658 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60169.3905 - Density = 0.9865 - DV/DL = -42.8898 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 300.02 PRESS = 0.0 - Etot = -15603.0365 EKtot = 3547.4260 EPtot = -19150.4625 - BOND = 24.2281 ANGLE = 22.2636 DIHED = 11.6162 - 1-4 NB = 13.9369 1-4 EEL = -633.6767 VDWAALS = 2792.2353 - EELEC = -21381.0658 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60169.3905 - Density = 0.9878 - DV/DL = -42.8898 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 237.70 - SC_Etot= 4.9596 SC_EKtot= 4.9596 SC_EPtot = 0.0000 - SC_BOND= 2.8391 SC_ANGLE= 5.7245 SC_DIHED = 5.5318 - SC_14NB= 1.3535 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 292.98 PRESS = 0.0 - Etot = -15534.5710 EKtot = 3458.0356 EPtot = -18992.6067 - BOND = 24.8246 ANGLE = 23.8945 DIHED = 16.4291 - 1-4 NB = 13.9769 1-4 EEL = -639.2044 VDWAALS = 2775.8924 - EELEC = -21208.4199 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59806.2957 - Density = 0.9925 - DV/DL = -26.7076 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 292.87 PRESS = 0.0 - Etot = -15529.7983 EKtot = 3462.8083 EPtot = -18992.6067 - BOND = 24.8246 ANGLE = 23.8945 DIHED = 16.4291 - 1-4 NB = 13.9769 1-4 EEL = -639.2044 VDWAALS = 2775.8924 - EELEC = -21208.4199 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59806.2957 - Density = 0.9938 - DV/DL = -26.7076 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 237.84 - SC_Etot= 4.9627 SC_EKtot= 4.9627 SC_EPtot = 0.0000 - SC_BOND= 2.9424 SC_ANGLE= 2.9926 SC_DIHED = 8.0227 - SC_14NB= 0.9050 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 294.92 PRESS = 0.0 - Etot = -15655.0109 EKtot = 3480.9233 EPtot = -19135.9342 - BOND = 22.7304 ANGLE = 14.5699 DIHED = 19.7917 - 1-4 NB = 15.5519 1-4 EEL = -637.4320 VDWAALS = 2801.8991 - EELEC = -21373.0453 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59983.4895 - Density = 0.9896 - DV/DL = -35.8821 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 295.19 PRESS = 0.0 - Etot = -15645.6354 EKtot = 3490.2988 EPtot = -19135.9342 - BOND = 22.7304 ANGLE = 14.5699 DIHED = 19.7917 - 1-4 NB = 15.5519 1-4 EEL = -637.4320 VDWAALS = 2801.8991 - EELEC = -21373.0453 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59983.4895 - Density = 0.9908 - DV/DL = -35.8821 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 505.42 - SC_Etot= 10.5459 SC_EKtot= 10.5459 SC_EPtot = 0.0000 - SC_BOND= 1.4637 SC_ANGLE= 5.8469 SC_DIHED = 3.2500 - SC_14NB= 0.5998 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 302.91 PRESS = 0.0 - Etot = -15400.3943 EKtot = 3575.1765 EPtot = -18975.5708 - BOND = 21.9032 ANGLE = 20.3684 DIHED = 17.0905 - 1-4 NB = 16.6726 1-4 EEL = -645.3125 VDWAALS = 2897.0421 - EELEC = -21303.3351 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60163.9965 - Density = 0.9866 - DV/DL = -40.2542 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 302.97 PRESS = 0.0 - Etot = -15393.3296 EKtot = 3582.2412 EPtot = -18975.5708 - BOND = 21.9032 ANGLE = 20.3684 DIHED = 17.0905 - 1-4 NB = 16.6726 1-4 EEL = -645.3125 VDWAALS = 2897.0421 - EELEC = -21303.3351 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60163.9965 - Density = 0.9878 - DV/DL = -40.2542 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 392.46 - SC_Etot= 8.1888 SC_EKtot= 8.1888 SC_EPtot = 0.0000 - SC_BOND= 2.9487 SC_ANGLE= 3.0923 SC_DIHED = 6.0142 - SC_14NB= 0.3480 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 295.41 PRESS = 0.0 - Etot = -15471.0361 EKtot = 3486.7112 EPtot = -18957.7473 - BOND = 31.3639 ANGLE = 20.6298 DIHED = 22.2938 - 1-4 NB = 16.8498 1-4 EEL = -647.7949 VDWAALS = 2722.4175 - EELEC = -21123.5073 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60266.1340 - Density = 0.9850 - DV/DL = -31.7955 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 295.37 PRESS = 0.0 - Etot = -15465.3940 EKtot = 3492.3533 EPtot = -18957.7473 - BOND = 31.3639 ANGLE = 20.6298 DIHED = 22.2938 - 1-4 NB = 16.8498 1-4 EEL = -647.7949 VDWAALS = 2722.4175 - EELEC = -21123.5073 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60266.1340 - Density = 0.9862 - DV/DL = -31.7955 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 300.64 - SC_Etot= 6.2730 SC_EKtot= 6.2730 SC_EPtot = 0.0000 - SC_BOND= 1.4429 SC_ANGLE= 2.3589 SC_DIHED = 5.7515 - SC_14NB= 1.1554 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 303.24 PRESS = 0.0 - Etot = -15422.2091 EKtot = 3579.1213 EPtot = -19001.3305 - BOND = 23.2287 ANGLE = 23.1447 DIHED = 20.9182 - 1-4 NB = 14.3029 1-4 EEL = -640.2729 VDWAALS = 2808.5284 - EELEC = -21251.1806 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59545.9763 - Density = 0.9969 - DV/DL = -34.1709 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 303.15 PRESS = 0.0 - Etot = -15416.9167 EKtot = 3584.4138 EPtot = -19001.3305 - BOND = 23.2287 ANGLE = 23.1447 DIHED = 20.9182 - 1-4 NB = 14.3029 1-4 EEL = -640.2729 VDWAALS = 2808.5284 - EELEC = -21251.1806 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59545.9763 - Density = 0.9981 - DV/DL = -34.1709 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 254.85 - SC_Etot= 5.3175 SC_EKtot= 5.3175 SC_EPtot = 0.0000 - SC_BOND= 2.3073 SC_ANGLE= 1.6863 SC_DIHED = 7.8238 - SC_14NB= 0.6701 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 303.69 PRESS = 0.0 - Etot = -15451.6222 EKtot = 3584.4446 EPtot = -19036.0668 - BOND = 25.5120 ANGLE = 18.0179 DIHED = 14.7678 - 1-4 NB = 18.7155 1-4 EEL = -647.2990 VDWAALS = 2829.8205 - EELEC = -21295.6014 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60199.7890 - Density = 0.9860 - DV/DL = -29.0656 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 303.45 PRESS = 0.0 - Etot = -15448.1574 EKtot = 3587.9094 EPtot = -19036.0668 - BOND = 25.5120 ANGLE = 18.0179 DIHED = 14.7678 - 1-4 NB = 18.7155 1-4 EEL = -647.2990 VDWAALS = 2829.8205 - EELEC = -21295.6014 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60199.7890 - Density = 0.9873 - DV/DL = -29.0656 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 254.38 - SC_Etot= 5.3078 SC_EKtot= 5.3078 SC_EPtot = 0.0000 - SC_BOND= 1.9855 SC_ANGLE= 2.3472 SC_DIHED = 4.3986 - SC_14NB= 0.5475 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 305.99 PRESS = 0.0 - Etot = -15400.4766 EKtot = 3611.6111 EPtot = -19012.0877 - BOND = 15.1205 ANGLE = 17.8682 DIHED = 19.3798 - 1-4 NB = 16.0849 1-4 EEL = -639.0305 VDWAALS = 2741.4963 - EELEC = -21183.0070 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59686.2200 - Density = 0.9945 - DV/DL = -34.2208 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 305.85 PRESS = 0.0 - Etot = -15395.8386 EKtot = 3616.2490 EPtot = -19012.0877 - BOND = 15.1205 ANGLE = 17.8682 DIHED = 19.3798 - 1-4 NB = 16.0849 1-4 EEL = -639.0305 VDWAALS = 2741.4963 - EELEC = -21183.0070 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59686.2200 - Density = 0.9958 - DV/DL = -34.2208 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 244.90 - SC_Etot= 5.1099 SC_EKtot= 5.1099 SC_EPtot = 0.0000 - SC_BOND= 1.9945 SC_ANGLE= 3.2962 SC_DIHED = 3.6741 - SC_14NB= 0.2758 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 301.79 PRESS = 0.0 - Etot = -15606.6592 EKtot = 3561.9502 EPtot = -19168.6094 - BOND = 26.7820 ANGLE = 29.8644 DIHED = 18.0314 - 1-4 NB = 12.7229 1-4 EEL = -639.0297 VDWAALS = 2763.5121 - EELEC = -21380.4925 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59546.8427 - Density = 0.9969 - DV/DL = -28.4615 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 301.65 PRESS = 0.0 - Etot = -15601.9531 EKtot = 3566.6562 EPtot = -19168.6094 - BOND = 26.7820 ANGLE = 29.8644 DIHED = 18.0314 - 1-4 NB = 12.7229 1-4 EEL = -639.0297 VDWAALS = 2763.5121 - EELEC = -21380.4925 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59546.8427 - Density = 0.9981 - DV/DL = -28.4615 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 252.49 - SC_Etot= 5.2683 SC_EKtot= 5.2683 SC_EPtot = 0.0000 - SC_BOND= 2.3633 SC_ANGLE= 5.2204 SC_DIHED = 3.8910 - SC_14NB= 0.2769 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 299.43 PRESS = 0.0 - Etot = -15418.5890 EKtot = 3534.1274 EPtot = -18952.7164 - BOND = 20.2442 ANGLE = 20.2869 DIHED = 17.8385 - 1-4 NB = 14.7237 1-4 EEL = -637.8831 VDWAALS = 2794.9133 - EELEC = -21182.8401 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59871.8852 - Density = 0.9914 - DV/DL = -34.4692 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 299.25 PRESS = 0.0 - Etot = -15414.4811 EKtot = 3538.2354 EPtot = -18952.7164 - BOND = 20.2442 ANGLE = 20.2869 DIHED = 17.8385 - 1-4 NB = 14.7237 1-4 EEL = -637.8831 VDWAALS = 2794.9133 - EELEC = -21182.8401 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59871.8852 - Density = 0.9927 - DV/DL = -34.4692 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 212.42 - SC_Etot= 4.4322 SC_EKtot= 4.4322 SC_EPtot = 0.0000 - SC_BOND= 2.0368 SC_ANGLE= 3.9451 SC_DIHED = 4.8844 - SC_14NB= 0.4288 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 303.22 PRESS = 0.0 - Etot = -15503.6154 EKtot = 3578.8296 EPtot = -19082.4450 - BOND = 22.5200 ANGLE = 18.6852 DIHED = 16.3295 - 1-4 NB = 14.0457 1-4 EEL = -638.9118 VDWAALS = 2671.3168 - EELEC = -21186.4305 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60152.1464 - Density = 0.9868 - DV/DL = -31.8972 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 303.28 PRESS = 0.0 - Etot = -15496.4997 EKtot = 3585.9453 EPtot = -19082.4450 - BOND = 22.5200 ANGLE = 18.6852 DIHED = 16.3295 - 1-4 NB = 14.0457 1-4 EEL = -638.9118 VDWAALS = 2671.3168 - EELEC = -21186.4305 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60152.1464 - Density = 0.9880 - DV/DL = -31.8972 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 344.66 - SC_Etot= 7.1915 SC_EKtot= 7.1915 SC_EPtot = 0.0000 - SC_BOND= 1.9677 SC_ANGLE= 1.6772 SC_DIHED = 4.4344 - SC_14NB= 0.3182 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 293.98 PRESS = 0.0 - Etot = -15478.8896 EKtot = 3469.8345 EPtot = -18948.7240 - BOND = 24.6052 ANGLE = 20.7145 DIHED = 11.2351 - 1-4 NB = 13.7207 1-4 EEL = -639.7275 VDWAALS = 2686.8018 - EELEC = -21066.0738 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60126.8631 - Density = 0.9872 - DV/DL = -25.4706 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 293.96 PRESS = 0.0 - Etot = -15473.0146 EKtot = 3475.7095 EPtot = -18948.7240 - BOND = 24.6052 ANGLE = 20.7145 DIHED = 11.2351 - 1-4 NB = 13.7207 1-4 EEL = -639.7275 VDWAALS = 2686.8018 - EELEC = -21066.0738 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60126.8631 - Density = 0.9885 - DV/DL = -25.4706 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 320.06 - SC_Etot= 6.6783 SC_EKtot= 6.6783 SC_EPtot = 0.0000 - SC_BOND= 2.3364 SC_ANGLE= 5.7708 SC_DIHED = 4.1992 - SC_14NB= 0.7420 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 299.04 PRESS = 0.0 - Etot = -15489.8323 EKtot = 3529.5198 EPtot = -19019.3521 - BOND = 21.7966 ANGLE = 19.2192 DIHED = 14.7482 - 1-4 NB = 15.3738 1-4 EEL = -646.7191 VDWAALS = 2797.1552 - EELEC = -21240.9261 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60157.9470 - Density = 0.9867 - DV/DL = -33.8097 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 299.10 PRESS = 0.0 - Etot = -15482.8580 EKtot = 3536.4941 EPtot = -19019.3521 - BOND = 21.7966 ANGLE = 19.2192 DIHED = 14.7482 - 1-4 NB = 15.3738 1-4 EEL = -646.7191 VDWAALS = 2797.1552 - EELEC = -21240.9261 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60157.9470 - Density = 0.9879 - DV/DL = -33.8097 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 379.05 - SC_Etot= 7.9092 SC_EKtot= 7.9092 SC_EPtot = 0.0000 - SC_BOND= 2.0096 SC_ANGLE= 4.3770 SC_DIHED = 6.0477 - SC_14NB= 0.4828 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 298.42 PRESS = 0.0 - Etot = -15557.0525 EKtot = 3522.2664 EPtot = -19079.3188 - BOND = 15.8665 ANGLE = 21.6846 DIHED = 16.6361 - 1-4 NB = 15.1539 1-4 EEL = -645.7338 VDWAALS = 2698.0414 - EELEC = -21200.9674 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60762.7718 - Density = 0.9769 - DV/DL = -35.1915 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 298.23 PRESS = 0.0 - Etot = -15553.0522 EKtot = 3526.2666 EPtot = -19079.3188 - BOND = 15.8665 ANGLE = 21.6846 DIHED = 16.6361 - 1-4 NB = 15.1539 1-4 EEL = -645.7338 VDWAALS = 2698.0414 - EELEC = -21200.9674 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60762.7718 - Density = 0.9781 - DV/DL = -35.1915 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 252.27 - SC_Etot= 5.2637 SC_EKtot= 5.2637 SC_EPtot = 0.0000 - SC_BOND= 1.7446 SC_ANGLE= 1.6258 SC_DIHED = 6.9767 - SC_14NB= 0.5531 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 297.79 PRESS = 0.0 - Etot = -15511.6870 EKtot = 3514.8459 EPtot = -19026.5330 - BOND = 25.6371 ANGLE = 22.4929 DIHED = 15.4644 - 1-4 NB = 14.0103 1-4 EEL = -643.4640 VDWAALS = 2794.1724 - EELEC = -21254.8461 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61044.6027 - Density = 0.9724 - DV/DL = -31.2824 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 297.64 PRESS = 0.0 - Etot = -15507.3545 EKtot = 3519.1785 EPtot = -19026.5330 - BOND = 25.6371 ANGLE = 22.4929 DIHED = 15.4644 - 1-4 NB = 14.0103 1-4 EEL = -643.4640 VDWAALS = 2794.1724 - EELEC = -21254.8461 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61044.6027 - Density = 0.9736 - DV/DL = -31.2824 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 234.62 - SC_Etot= 4.8954 SC_EKtot= 4.8954 SC_EPtot = 0.0000 - SC_BOND= 2.5218 SC_ANGLE= 5.3620 SC_DIHED = 4.0500 - SC_14NB= 0.3913 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 300.17 PRESS = 0.0 - Etot = -15484.4421 EKtot = 3542.8286 EPtot = -19027.2707 - BOND = 20.4844 ANGLE = 14.3034 DIHED = 12.1169 - 1-4 NB = 14.6314 1-4 EEL = -631.0289 VDWAALS = 2795.5184 - EELEC = -21253.2963 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60755.4411 - Density = 0.9770 - DV/DL = -34.0923 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 300.24 PRESS = 0.0 - Etot = -15477.2707 EKtot = 3550.0000 EPtot = -19027.2707 - BOND = 20.4844 ANGLE = 14.3034 DIHED = 12.1169 - 1-4 NB = 14.6314 1-4 EEL = -631.0289 VDWAALS = 2795.5184 - EELEC = -21253.2963 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60755.4411 - Density = 0.9782 - DV/DL = -34.0923 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 361.23 - SC_Etot= 7.5373 SC_EKtot= 7.5373 SC_EPtot = 0.0000 - SC_BOND= 2.1671 SC_ANGLE= 1.7797 SC_DIHED = 6.6809 - SC_14NB= 0.4659 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 292.51 PRESS = 0.0 - Etot = -15634.4004 EKtot = 3452.5322 EPtot = -19086.9326 - BOND = 19.6619 ANGLE = 21.9840 DIHED = 16.2108 - 1-4 NB = 15.9654 1-4 EEL = -648.0511 VDWAALS = 2965.0748 - EELEC = -21477.7784 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60089.7262 - Density = 0.9879 - DV/DL = -34.5963 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 292.35 PRESS = 0.0 - Etot = -15630.2436 EKtot = 3456.6890 EPtot = -19086.9326 - BOND = 19.6619 ANGLE = 21.9840 DIHED = 16.2108 - 1-4 NB = 15.9654 1-4 EEL = -648.0511 VDWAALS = 2965.0748 - EELEC = -21477.7784 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60089.7262 - Density = 0.9891 - DV/DL = -34.5963 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 201.38 - SC_Etot= 4.2020 SC_EKtot= 4.2020 SC_EPtot = 0.0000 - SC_BOND= 1.1687 SC_ANGLE= 3.4140 SC_DIHED = 5.7820 - SC_14NB= 0.6256 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 298.51 PRESS = 0.0 - Etot = -15511.8920 EKtot = 3523.2476 EPtot = -19035.1395 - BOND = 21.2586 ANGLE = 23.3169 DIHED = 21.3582 - 1-4 NB = 14.9175 1-4 EEL = -642.1939 VDWAALS = 2802.6000 - EELEC = -21276.3968 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60199.4131 - Density = 0.9861 - DV/DL = -42.7839 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 298.80 PRESS = 0.0 - Etot = -15502.2294 EKtot = 3532.9102 EPtot = -19035.1395 - BOND = 21.2586 ANGLE = 23.3169 DIHED = 21.3582 - 1-4 NB = 14.9175 1-4 EEL = -642.1939 VDWAALS = 2802.6000 - EELEC = -21276.3968 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60199.4131 - Density = 0.9873 - DV/DL = -42.7839 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 493.49 - SC_Etot= 10.2970 SC_EKtot= 10.2970 SC_EPtot = 0.0000 - SC_BOND= 1.0873 SC_ANGLE= 3.0419 SC_DIHED = 3.5229 - SC_14NB= 0.7493 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 298.37 PRESS = 0.0 - Etot = -15524.8443 EKtot = 3521.6885 EPtot = -19046.5328 - BOND = 24.2111 ANGLE = 17.3105 DIHED = 20.2501 - 1-4 NB = 12.5472 1-4 EEL = -638.7168 VDWAALS = 2883.3497 - EELEC = -21365.4845 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60003.4517 - Density = 0.9893 - DV/DL = -36.8786 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 298.26 PRESS = 0.0 - Etot = -15520.0013 EKtot = 3526.5315 EPtot = -19046.5328 - BOND = 24.2111 ANGLE = 17.3105 DIHED = 20.2501 - 1-4 NB = 12.5472 1-4 EEL = -638.7168 VDWAALS = 2883.3497 - EELEC = -21365.4845 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60003.4517 - Density = 0.9905 - DV/DL = -36.8786 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 262.93 - SC_Etot= 5.4861 SC_EKtot= 5.4861 SC_EPtot = 0.0000 - SC_BOND= 5.1453 SC_ANGLE= 6.1477 SC_DIHED = 5.3424 - SC_14NB= 0.1686 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 301.19 PRESS = 0.0 - Etot = -15564.9381 EKtot = 3554.9536 EPtot = -19119.8917 - BOND = 26.8634 ANGLE = 20.3799 DIHED = 15.3324 - 1-4 NB = 14.6561 1-4 EEL = -640.3998 VDWAALS = 2844.2747 - EELEC = -21400.9983 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59998.6672 - Density = 0.9893 - DV/DL = -38.1498 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 300.96 PRESS = 0.0 - Etot = -15561.3687 EKtot = 3558.5229 EPtot = -19119.8917 - BOND = 26.8634 ANGLE = 20.3799 DIHED = 15.3324 - 1-4 NB = 14.6561 1-4 EEL = -640.3998 VDWAALS = 2844.2747 - EELEC = -21400.9983 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59998.6672 - Density = 0.9906 - DV/DL = -38.1498 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 192.30 - SC_Etot= 4.0124 SC_EKtot= 4.0124 SC_EPtot = 0.0000 - SC_BOND= 3.1871 SC_ANGLE= 3.0667 SC_DIHED = 4.5454 - SC_14NB= 0.6464 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 295.62 PRESS = 0.0 - Etot = -15516.1073 EKtot = 3489.2373 EPtot = -19005.3446 - BOND = 28.8885 ANGLE = 23.5572 DIHED = 20.2766 - 1-4 NB = 16.0239 1-4 EEL = -654.6129 VDWAALS = 2841.1691 - EELEC = -21280.6470 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60417.4534 - Density = 0.9825 - DV/DL = -38.2458 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 295.45 PRESS = 0.0 - Etot = -15512.0077 EKtot = 3493.3369 EPtot = -19005.3446 - BOND = 28.8885 ANGLE = 23.5572 DIHED = 20.2766 - 1-4 NB = 16.0239 1-4 EEL = -654.6129 VDWAALS = 2841.1691 - EELEC = -21280.6470 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60417.4534 - Density = 0.9837 - DV/DL = -38.2458 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 226.15 - SC_Etot= 4.7188 SC_EKtot= 4.7188 SC_EPtot = 0.0000 - SC_BOND= 5.0630 SC_ANGLE= 3.2089 SC_DIHED = 4.6044 - SC_14NB= 0.5770 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 293.32 PRESS = 0.0 - Etot = -15502.9642 EKtot = 3462.0488 EPtot = -18965.0131 - BOND = 23.0876 ANGLE = 21.8308 DIHED = 19.6638 - 1-4 NB = 15.8201 1-4 EEL = -644.5228 VDWAALS = 2738.2945 - EELEC = -21139.1871 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60312.1801 - Density = 0.9842 - DV/DL = -24.4993 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 293.31 PRESS = 0.0 - Etot = -15496.9481 EKtot = 3468.0649 EPtot = -18965.0131 - BOND = 23.0876 ANGLE = 21.8308 DIHED = 19.6638 - 1-4 NB = 15.8201 1-4 EEL = -644.5228 VDWAALS = 2738.2945 - EELEC = -21139.1871 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60312.1801 - Density = 0.9854 - DV/DL = -24.4993 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 347.79 - SC_Etot= 7.2568 SC_EKtot= 7.2568 SC_EPtot = 0.0000 - SC_BOND= 3.7611 SC_ANGLE= 2.9746 SC_DIHED = 2.8724 - SC_14NB= 1.1105 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 294.70 PRESS = 0.0 - Etot = -15520.1427 EKtot = 3478.3037 EPtot = -18998.4464 - BOND = 30.7634 ANGLE = 21.2366 DIHED = 23.0853 - 1-4 NB = 15.0233 1-4 EEL = -652.1571 VDWAALS = 2853.1354 - EELEC = -21289.5334 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60229.0438 - Density = 0.9856 - DV/DL = -35.4142 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 294.65 PRESS = 0.0 - Etot = -15514.5230 EKtot = 3483.9233 EPtot = -18998.4464 - BOND = 30.7634 ANGLE = 21.2366 DIHED = 23.0853 - 1-4 NB = 15.0233 1-4 EEL = -652.1571 VDWAALS = 2853.1354 - EELEC = -21289.5334 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60229.0438 - Density = 0.9868 - DV/DL = -35.4142 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 293.66 - SC_Etot= 6.1274 SC_EKtot= 6.1274 SC_EPtot = 0.0000 - SC_BOND= 2.3128 SC_ANGLE= 6.4229 SC_DIHED = 4.1931 - SC_14NB= 0.5859 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 298.51 PRESS = 0.0 - Etot = -15501.8250 EKtot = 3523.3085 EPtot = -19025.1335 - BOND = 22.9175 ANGLE = 20.5307 DIHED = 17.6570 - 1-4 NB = 14.9971 1-4 EEL = -640.6569 VDWAALS = 2782.1712 - EELEC = -21242.7501 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60076.6378 - Density = 0.9881 - DV/DL = -31.9117 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.87 PRESS = 0.0 - Etot = 78.1034 EKtot = 45.7246 EPtot = 64.6222 - BOND = 4.0053 ANGLE = 3.6274 DIHED = 3.6934 - 1-4 NB = 1.3976 1-4 EEL = 4.5374 VDWAALS = 69.6737 - EELEC = 107.6219 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 331.5108 - Density = 0.0054 - DV/DL = 7.5062 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 298.46 PRESS = 0.0 - Etot = -15496.1542 EKtot = 3528.9794 EPtot = -19025.1335 - BOND = 22.9175 ANGLE = 20.5307 DIHED = 17.6570 - 1-4 NB = 14.9971 1-4 EEL = -640.6569 VDWAALS = 2782.1712 - EELEC = -21242.7501 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60076.6378 - Density = 0.9893 - DV/DL = -31.9117 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 306.46 - SC_Etot= 18.1215 SC_EKtot= 6.3945 SC_EPtot = 11.7270 - SC_BOND= 2.8466 SC_ANGLE= 3.4510 SC_DIHED = 4.9467 - SC_14NB= 0.6008 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.87 PRESS = 0.0 - Etot = 78.1434 EKtot = 45.7395 EPtot = 64.6222 - BOND = 4.0053 ANGLE = 3.6274 DIHED = 3.6934 - 1-4 NB = 1.3976 1-4 EEL = 4.5374 VDWAALS = 69.6737 - EELEC = 107.6219 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 331.5108 - Density = 0.0055 - DV/DL = 7.5062 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 94.09 - SC_Etot= 3.3611 SC_EKtot= 1.9633 SC_EPtot = 2.7208 - SC_BOND= 1.5944 SC_ANGLE= 1.4558 SC_DIHED = 1.4132 - SC_14NB= 0.2801 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.87 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -31.5908 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3358 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -31.5908 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 295.28 PRESS = 0.0 - Etot = -15498.1184 EKtot = 3485.1960 EPtot = -18983.3145 - BOND = 23.5311 ANGLE = 19.1725 DIHED = 19.7777 - 1-4 NB = 13.5771 1-4 EEL = -643.3541 VDWAALS = 2748.0383 - EELEC = -21164.0572 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60606.6811 - Density = 0.9794 - DV/DL = -29.1549 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 295.29 PRESS = 0.0 - Etot = -15491.9002 EKtot = 3491.4143 EPtot = -18983.3145 - BOND = 23.5311 ANGLE = 19.1725 DIHED = 19.7777 - 1-4 NB = 13.5771 1-4 EEL = -643.3541 VDWAALS = 2748.0383 - EELEC = -21164.0572 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60606.6811 - Density = 0.9806 - DV/DL = -29.1549 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 344.65 - SC_Etot= 7.1913 SC_EKtot= 7.1913 SC_EPtot = 0.0000 - SC_BOND= 0.3212 SC_ANGLE= 3.2257 SC_DIHED = 4.2039 - SC_14NB= 1.0194 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 299.00 PRESS = 0.0 - Etot = -15491.0147 EKtot = 3529.0376 EPtot = -19020.0523 - BOND = 23.1741 ANGLE = 27.4870 DIHED = 25.3413 - 1-4 NB = 14.3446 1-4 EEL = -646.1647 VDWAALS = 2753.6207 - EELEC = -21217.8554 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59928.8950 - Density = 0.9905 - DV/DL = 10.4069 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 298.93 PRESS = 0.0 - Etot = -15485.5450 EKtot = 3534.5073 EPtot = -19020.0523 - BOND = 23.1741 ANGLE = 27.4870 DIHED = 25.3413 - 1-4 NB = 14.3446 1-4 EEL = -646.1647 VDWAALS = 2753.6207 - EELEC = -21217.8554 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59928.8950 - Density = 0.9917 - DV/DL = 10.4069 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 377.82 - SC_Etot= 7.8833 SC_EKtot= 7.8833 SC_EPtot = 0.0000 - SC_BOND= 3.6941 SC_ANGLE= 1.9203 SC_DIHED = 3.9233 - SC_14NB= 1.0233 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 299.36 PRESS = 0.0 - Etot = -15487.9728 EKtot = 3533.3508 EPtot = -19021.3236 - BOND = 23.0101 ANGLE = 21.6617 DIHED = 24.9128 - 1-4 NB = 15.2945 1-4 EEL = -652.9768 VDWAALS = 2800.7585 - EELEC = -21253.9844 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60103.3025 - Density = 0.9876 - DV/DL = -28.9228 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 299.31 PRESS = 0.0 - Etot = -15482.4039 EKtot = 3538.9197 EPtot = -19021.3236 - BOND = 23.0101 ANGLE = 21.6617 DIHED = 24.9128 - 1-4 NB = 15.2945 1-4 EEL = -652.9768 VDWAALS = 2800.7585 - EELEC = -21253.9844 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60103.3025 - Density = 0.9888 - DV/DL = -28.9228 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 318.06 - SC_Etot= 6.6364 SC_EKtot= 6.6364 SC_EPtot = 0.0000 - SC_BOND= 3.3578 SC_ANGLE= 4.2682 SC_DIHED = 6.9959 - SC_14NB= 0.4260 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 294.49 PRESS = 0.0 - Etot = -15485.5549 EKtot = 3475.8855 EPtot = -18961.4404 - BOND = 14.5551 ANGLE = 20.4329 DIHED = 23.7895 - 1-4 NB = 14.9934 1-4 EEL = -646.4988 VDWAALS = 2857.6780 - EELEC = -21246.3905 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60495.7159 - Density = 0.9812 - DV/DL = -26.9707 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 294.18 PRESS = 0.0 - Etot = -15483.0666 EKtot = 3478.3738 EPtot = -18961.4404 - BOND = 14.5551 ANGLE = 20.4329 DIHED = 23.7895 - 1-4 NB = 14.9934 1-4 EEL = -646.4988 VDWAALS = 2857.6780 - EELEC = -21246.3905 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60495.7159 - Density = 0.9824 - DV/DL = -26.9707 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 182.69 - SC_Etot= 3.8120 SC_EKtot= 3.8120 SC_EPtot = 0.0000 - SC_BOND= 1.1010 SC_ANGLE= 3.4196 SC_DIHED = 7.6940 - SC_14NB= 0.4665 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 299.60 PRESS = 0.0 - Etot = -15389.9940 EKtot = 3536.1016 EPtot = -18926.0956 - BOND = 23.1831 ANGLE = 19.1373 DIHED = 16.1471 - 1-4 NB = 15.7816 1-4 EEL = -646.0450 VDWAALS = 2682.2628 - EELEC = -21036.5625 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60630.6151 - Density = 0.9790 - DV/DL = -31.6166 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 299.61 PRESS = 0.0 - Etot = -15383.6268 EKtot = 3542.4688 EPtot = -18926.0956 - BOND = 23.1831 ANGLE = 19.1373 DIHED = 16.1471 - 1-4 NB = 15.7816 1-4 EEL = -646.0450 VDWAALS = 2682.2628 - EELEC = -21036.5625 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60630.6151 - Density = 0.9802 - DV/DL = -31.6166 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 308.39 - SC_Etot= 6.4347 SC_EKtot= 6.4347 SC_EPtot = 0.0000 - SC_BOND= 1.8949 SC_ANGLE= 3.3697 SC_DIHED = 3.3563 - SC_14NB= 0.8464 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 298.63 PRESS = 0.0 - Etot = -15490.3367 EKtot = 3524.6946 EPtot = -19015.0313 - BOND = 21.9952 ANGLE = 19.4436 DIHED = 16.3752 - 1-4 NB = 14.3890 1-4 EEL = -641.7416 VDWAALS = 2797.3668 - EELEC = -21242.8595 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59898.6381 - Density = 0.9910 - DV/DL = -38.5967 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 298.72 PRESS = 0.0 - Etot = -15483.0628 EKtot = 3531.9685 EPtot = -19015.0313 - BOND = 21.9952 ANGLE = 19.4436 DIHED = 16.3752 - 1-4 NB = 14.3890 1-4 EEL = -641.7416 VDWAALS = 2797.3668 - EELEC = -21242.8595 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59898.6381 - Density = 0.9922 - DV/DL = -38.5967 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 356.34 - SC_Etot= 7.4351 SC_EKtot= 7.4351 SC_EPtot = 0.0000 - SC_BOND= 1.9386 SC_ANGLE= 4.1097 SC_DIHED = 4.8098 - SC_14NB= 0.3219 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 289.70 PRESS = 0.0 - Etot = -15585.8409 EKtot = 3419.3262 EPtot = -19005.1671 - BOND = 17.6828 ANGLE = 30.5392 DIHED = 19.7053 - 1-4 NB = 17.0608 1-4 EEL = -642.2209 VDWAALS = 2770.6371 - EELEC = -21218.5714 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59961.3597 - Density = 0.9900 - DV/DL = -39.6907 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 289.78 PRESS = 0.0 - Etot = -15578.9156 EKtot = 3426.2515 EPtot = -19005.1671 - BOND = 17.6828 ANGLE = 30.5392 DIHED = 19.7053 - 1-4 NB = 17.0608 1-4 EEL = -642.2209 VDWAALS = 2770.6371 - EELEC = -21218.5714 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59961.3597 - Density = 0.9912 - DV/DL = -39.6907 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 398.65 - SC_Etot= 8.3181 SC_EKtot= 8.3181 SC_EPtot = 0.0000 - SC_BOND= 1.1284 SC_ANGLE= 6.3106 SC_DIHED = 5.6552 - SC_14NB= 0.7067 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 297.24 PRESS = 0.0 - Etot = -15541.7559 EKtot = 3508.3069 EPtot = -19050.0628 - BOND = 20.0203 ANGLE = 19.5867 DIHED = 23.5078 - 1-4 NB = 14.3085 1-4 EEL = -645.5663 VDWAALS = 2819.4428 - EELEC = -21301.3626 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59471.1508 - Density = 0.9981 - DV/DL = -18.2405 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 297.02 PRESS = 0.0 - Etot = -15538.1758 EKtot = 3511.8870 EPtot = -19050.0628 - BOND = 20.0203 ANGLE = 19.5867 DIHED = 23.5078 - 1-4 NB = 14.3085 1-4 EEL = -645.5663 VDWAALS = 2819.4428 - EELEC = -21301.3626 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59471.1508 - Density = 0.9994 - DV/DL = -18.2405 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 285.43 - SC_Etot= 5.9555 SC_EKtot= 5.9555 SC_EPtot = 0.0000 - SC_BOND= 2.0337 SC_ANGLE= 1.3057 SC_DIHED = 4.6250 - SC_14NB= 0.7859 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 297.28 PRESS = 0.0 - Etot = -15640.4234 EKtot = 3508.8137 EPtot = -19149.2371 - BOND = 18.2925 ANGLE = 24.8601 DIHED = 17.8989 - 1-4 NB = 12.8287 1-4 EEL = -631.4680 VDWAALS = 2917.5338 - EELEC = -21509.1832 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59284.7548 - Density = 1.0013 - DV/DL = -34.6127 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 297.01 PRESS = 0.0 - Etot = -15637.4121 EKtot = 3511.8250 EPtot = -19149.2371 - BOND = 18.2925 ANGLE = 24.8601 DIHED = 17.8989 - 1-4 NB = 12.8287 1-4 EEL = -631.4680 VDWAALS = 2917.5338 - EELEC = -21509.1832 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59284.7548 - Density = 1.0025 - DV/DL = -34.6127 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 196.40 - SC_Etot= 4.0980 SC_EKtot= 4.0980 SC_EPtot = 0.0000 - SC_BOND= 3.0508 SC_ANGLE= 2.6382 SC_DIHED = 4.8989 - SC_14NB= 0.4002 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 307.71 PRESS = 0.0 - Etot = -15492.3389 EKtot = 3631.8376 EPtot = -19124.1765 - BOND = 20.7598 ANGLE = 18.8702 DIHED = 19.9336 - 1-4 NB = 14.3599 1-4 EEL = -635.2725 VDWAALS = 2827.5424 - EELEC = -21390.3700 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59538.8928 - Density = 0.9970 - DV/DL = -11.3685 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 307.62 PRESS = 0.0 - Etot = -15486.9478 EKtot = 3637.2288 EPtot = -19124.1765 - BOND = 20.7598 ANGLE = 18.8702 DIHED = 19.9336 - 1-4 NB = 14.3599 1-4 EEL = -635.2725 VDWAALS = 2827.5424 - EELEC = -21390.3700 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59538.8928 - Density = 0.9982 - DV/DL = -11.3685 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 277.42 - SC_Etot= 5.7885 SC_EKtot= 5.7885 SC_EPtot = 0.0000 - SC_BOND= 1.8540 SC_ANGLE= 4.9885 SC_DIHED = 3.0835 - SC_14NB= 0.4555 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 306.58 PRESS = 0.0 - Etot = -15519.7791 EKtot = 3618.5566 EPtot = -19138.3358 - BOND = 20.6694 ANGLE = 23.3439 DIHED = 25.3377 - 1-4 NB = 15.1366 1-4 EEL = -643.8611 VDWAALS = 2951.7458 - EELEC = -21530.7081 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59995.9726 - Density = 0.9894 - DV/DL = -33.9976 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 306.43 PRESS = 0.0 - Etot = -15515.2020 EKtot = 3623.1338 EPtot = -19138.3358 - BOND = 20.6694 ANGLE = 23.3439 DIHED = 25.3377 - 1-4 NB = 15.1366 1-4 EEL = -643.8611 VDWAALS = 2951.7458 - EELEC = -21530.7081 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59995.9726 - Density = 0.9906 - DV/DL = -33.9976 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 261.38 - SC_Etot= 5.4537 SC_EKtot= 5.4537 SC_EPtot = 0.0000 - SC_BOND= 2.2820 SC_ANGLE= 2.1696 SC_DIHED = 6.1468 - SC_14NB= 0.3280 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 308.83 PRESS = 0.0 - Etot = -15353.5061 EKtot = 3645.0522 EPtot = -18998.5583 - BOND = 22.0949 ANGLE = 19.5621 DIHED = 15.2580 - 1-4 NB = 17.5045 1-4 EEL = -638.7392 VDWAALS = 2953.4632 - EELEC = -21387.7019 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60425.8216 - Density = 0.9824 - DV/DL = -31.9651 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 308.93 PRESS = 0.0 - Etot = -15345.8445 EKtot = 3652.7139 EPtot = -18998.5583 - BOND = 22.0949 ANGLE = 19.5621 DIHED = 15.2580 - 1-4 NB = 17.5045 1-4 EEL = -638.7392 VDWAALS = 2953.4632 - EELEC = -21387.7019 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60425.8216 - Density = 0.9836 - DV/DL = -31.9651 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 391.66 - SC_Etot= 8.1721 SC_EKtot= 8.1721 SC_EPtot = 0.0000 - SC_BOND= 2.3318 SC_ANGLE= 6.1009 SC_DIHED = 3.1397 - SC_14NB= 0.2317 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 294.18 PRESS = 0.0 - Etot = -15486.9797 EKtot = 3472.1423 EPtot = -18959.1220 - BOND = 26.3460 ANGLE = 18.4800 DIHED = 21.9315 - 1-4 NB = 14.3376 1-4 EEL = -637.6991 VDWAALS = 2836.9255 - EELEC = -21239.4434 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60109.0643 - Density = 0.9875 - DV/DL = -22.8143 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 294.23 PRESS = 0.0 - Etot = -15480.1557 EKtot = 3478.9663 EPtot = -18959.1220 - BOND = 26.3460 ANGLE = 18.4800 DIHED = 21.9315 - 1-4 NB = 14.3376 1-4 EEL = -637.6991 VDWAALS = 2836.9255 - EELEC = -21239.4434 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60109.0643 - Density = 0.9887 - DV/DL = -22.8143 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 342.15 - SC_Etot= 7.1392 SC_EKtot= 7.1392 SC_EPtot = 0.0000 - SC_BOND= 2.8717 SC_ANGLE= 3.7500 SC_DIHED = 4.6733 - SC_14NB= 0.5171 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 300.95 PRESS = 0.0 - Etot = -15481.1342 EKtot = 3552.1245 EPtot = -19033.2587 - BOND = 24.0831 ANGLE = 20.1573 DIHED = 17.7672 - 1-4 NB = 13.3339 1-4 EEL = -633.6345 VDWAALS = 2656.5893 - EELEC = -21131.5549 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60239.0827 - Density = 0.9854 - DV/DL = -27.3875 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 300.82 PRESS = 0.0 - Etot = -15476.3991 EKtot = 3556.8596 EPtot = -19033.2587 - BOND = 24.0831 ANGLE = 20.1573 DIHED = 17.7672 - 1-4 NB = 13.3339 1-4 EEL = -633.6345 VDWAALS = 2656.5893 - EELEC = -21131.5549 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60239.0827 - Density = 0.9866 - DV/DL = -27.3875 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 238.26 - SC_Etot= 4.9714 SC_EKtot= 4.9714 SC_EPtot = 0.0000 - SC_BOND= 1.9439 SC_ANGLE= 4.7611 SC_DIHED = 3.6288 - SC_14NB= 0.5504 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 296.43 PRESS = 0.0 - Etot = -15573.4727 EKtot = 3498.7712 EPtot = -19072.2439 - BOND = 25.9599 ANGLE = 23.2003 DIHED = 17.5516 - 1-4 NB = 15.7954 1-4 EEL = -647.7753 VDWAALS = 2787.1355 - EELEC = -21294.1113 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60959.2131 - Density = 0.9738 - DV/DL = -26.1468 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 296.33 PRESS = 0.0 - Etot = -15568.5203 EKtot = 3503.7236 EPtot = -19072.2439 - BOND = 25.9599 ANGLE = 23.2003 DIHED = 17.5516 - 1-4 NB = 15.7954 1-4 EEL = -647.7753 VDWAALS = 2787.1355 - EELEC = -21294.1113 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60959.2131 - Density = 0.9750 - DV/DL = -26.1468 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 261.16 - SC_Etot= 5.4492 SC_EKtot= 5.4492 SC_EPtot = 0.0000 - SC_BOND= 3.1223 SC_ANGLE= 2.5810 SC_DIHED = 3.6641 - SC_14NB= 0.7940 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 298.10 PRESS = 0.0 - Etot = -15459.5369 EKtot = 3518.5049 EPtot = -18978.0418 - BOND = 27.5768 ANGLE = 21.8527 DIHED = 21.2570 - 1-4 NB = 11.8370 1-4 EEL = -638.0179 VDWAALS = 2762.1564 - EELEC = -21184.7038 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60783.9736 - Density = 0.9766 - DV/DL = -37.9984 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 298.22 PRESS = 0.0 - Etot = -15451.9642 EKtot = 3526.0776 EPtot = -18978.0418 - BOND = 27.5768 ANGLE = 21.8527 DIHED = 21.2570 - 1-4 NB = 11.8370 1-4 EEL = -638.0179 VDWAALS = 2762.1564 - EELEC = -21184.7038 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60783.9736 - Density = 0.9778 - DV/DL = -37.9984 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 388.25 - SC_Etot= 8.1010 SC_EKtot= 8.1010 SC_EPtot = 0.0000 - SC_BOND= 10.9712 SC_ANGLE= 4.4466 SC_DIHED = 4.1633 - SC_14NB= 0.2130 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 299.84 PRESS = 0.0 - Etot = -15601.0426 EKtot = 3538.9836 EPtot = -19140.0263 - BOND = 18.1361 ANGLE = 15.8880 DIHED = 18.6666 - 1-4 NB = 15.6148 1-4 EEL = -640.2974 VDWAALS = 2780.9463 - EELEC = -21348.9806 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60196.4110 - Density = 0.9861 - DV/DL = -36.0774 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 299.67 PRESS = 0.0 - Etot = -15596.8156 EKtot = 3543.2107 EPtot = -19140.0263 - BOND = 18.1361 ANGLE = 15.8880 DIHED = 18.6666 - 1-4 NB = 15.6148 1-4 EEL = -640.2974 VDWAALS = 2780.9463 - EELEC = -21348.9806 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60196.4110 - Density = 0.9873 - DV/DL = -36.0774 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 227.48 - SC_Etot= 4.7465 SC_EKtot= 4.7465 SC_EPtot = 0.0000 - SC_BOND= 2.6541 SC_ANGLE= 5.8753 SC_DIHED = 7.6466 - SC_14NB= 0.7133 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 294.01 PRESS = 0.0 - Etot = -15528.1678 EKtot = 3470.1565 EPtot = -18998.3243 - BOND = 24.3046 ANGLE = 25.1228 DIHED = 16.3497 - 1-4 NB = 14.6924 1-4 EEL = -650.0033 VDWAALS = 2710.3352 - EELEC = -21139.1257 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60097.6021 - Density = 0.9877 - DV/DL = -31.4670 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 293.89 PRESS = 0.0 - Etot = -15523.4764 EKtot = 3474.8479 EPtot = -18998.3243 - BOND = 24.3046 ANGLE = 25.1228 DIHED = 16.3497 - 1-4 NB = 14.6924 1-4 EEL = -650.0033 VDWAALS = 2710.3352 - EELEC = -21139.1257 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60097.6021 - Density = 0.9889 - DV/DL = -31.4670 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 241.94 - SC_Etot= 5.0481 SC_EKtot= 5.0481 SC_EPtot = 0.0000 - SC_BOND= 5.0645 SC_ANGLE= 2.9508 SC_DIHED = 9.1171 - SC_14NB= 0.2196 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 301.38 PRESS = 0.0 - Etot = -15379.4571 EKtot = 3557.1228 EPtot = -18936.5799 - BOND = 20.1844 ANGLE = 15.5634 DIHED = 22.6195 - 1-4 NB = 16.3934 1-4 EEL = -650.1663 VDWAALS = 2833.2129 - EELEC = -21194.3872 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.9854 - Density = 0.9879 - DV/DL = -20.1533 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 301.16 PRESS = 0.0 - Etot = -15375.7493 EKtot = 3560.8306 EPtot = -18936.5799 - BOND = 20.1844 ANGLE = 15.5634 DIHED = 22.6195 - 1-4 NB = 16.3934 1-4 EEL = -650.1663 VDWAALS = 2833.2129 - EELEC = -21194.3872 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.9854 - Density = 0.9892 - DV/DL = -20.1533 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 243.66 - SC_Etot= 5.0841 SC_EKtot= 5.0841 SC_EPtot = 0.0000 - SC_BOND= 1.9862 SC_ANGLE= 2.8611 SC_DIHED = 6.3176 - SC_14NB= 0.5210 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 299.79 PRESS = 0.0 - Etot = -15472.0623 EKtot = 3538.3564 EPtot = -19010.4187 - BOND = 24.3787 ANGLE = 17.7195 DIHED = 19.6507 - 1-4 NB = 17.7850 1-4 EEL = -647.3966 VDWAALS = 2700.4568 - EELEC = -21143.0128 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60213.4447 - Density = 0.9858 - DV/DL = -33.2342 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 299.71 PRESS = 0.0 - Etot = -15466.6543 EKtot = 3543.7644 EPtot = -19010.4187 - BOND = 24.3787 ANGLE = 17.7195 DIHED = 19.6507 - 1-4 NB = 17.7850 1-4 EEL = -647.3966 VDWAALS = 2700.4568 - EELEC = -21143.0128 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60213.4447 - Density = 0.9870 - DV/DL = -33.2342 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 319.96 - SC_Etot= 6.6762 SC_EKtot= 6.6762 SC_EPtot = 0.0000 - SC_BOND= 4.5391 SC_ANGLE= 5.5862 SC_DIHED = 4.2070 - SC_14NB= 0.1909 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 296.77 PRESS = 0.0 - Etot = -15520.6811 EKtot = 3502.7627 EPtot = -19023.4438 - BOND = 16.8016 ANGLE = 24.6033 DIHED = 27.5804 - 1-4 NB = 18.0542 1-4 EEL = -645.5269 VDWAALS = 2865.6630 - EELEC = -21330.6193 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59898.2191 - Density = 0.9910 - DV/DL = -40.4153 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 297.19 PRESS = 0.0 - Etot = -15509.5360 EKtot = 3513.9077 EPtot = -19023.4438 - BOND = 16.8016 ANGLE = 24.6033 DIHED = 27.5804 - 1-4 NB = 18.0542 1-4 EEL = -645.5269 VDWAALS = 2865.6630 - EELEC = -21330.6193 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59898.2191 - Density = 0.9922 - DV/DL = -40.4153 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 557.65 - SC_Etot= 11.6357 SC_EKtot= 11.6357 SC_EPtot = 0.0000 - SC_BOND= 2.8448 SC_ANGLE= 4.2762 SC_DIHED = 7.1224 - SC_14NB= 0.3803 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 299.95 PRESS = 0.0 - Etot = -15609.0535 EKtot = 3540.2537 EPtot = -19149.3072 - BOND = 23.4592 ANGLE = 18.6086 DIHED = 19.5060 - 1-4 NB = 16.4711 1-4 EEL = -646.4594 VDWAALS = 2834.4065 - EELEC = -21415.2992 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59800.5754 - Density = 0.9926 - DV/DL = -34.8438 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 300.18 PRESS = 0.0 - Etot = -15600.0169 EKtot = 3549.2903 EPtot = -19149.3072 - BOND = 23.4592 ANGLE = 18.6086 DIHED = 19.5060 - 1-4 NB = 16.4711 1-4 EEL = -646.4594 VDWAALS = 2834.4065 - EELEC = -21415.2992 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59800.5754 - Density = 0.9939 - DV/DL = -34.8438 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 459.65 - SC_Etot= 9.5909 SC_EKtot= 9.5909 SC_EPtot = 0.0000 - SC_BOND= 2.4818 SC_ANGLE= 4.3018 SC_DIHED = 7.6182 - SC_14NB= 1.2251 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 299.40 PRESS = 0.0 - Etot = -15436.4538 EKtot = 3533.8450 EPtot = -18970.2988 - BOND = 25.0859 ANGLE = 27.3196 DIHED = 17.7237 - 1-4 NB = 16.3724 1-4 EEL = -637.3900 VDWAALS = 2764.6332 - EELEC = -21184.0435 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59800.5754 - Density = 0.9926 - DV/DL = -30.9114 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 299.32 PRESS = 0.0 - Etot = -15431.1965 EKtot = 3539.1023 EPtot = -18970.2988 - BOND = 25.0859 ANGLE = 27.3196 DIHED = 17.7237 - 1-4 NB = 16.3724 1-4 EEL = -637.3900 VDWAALS = 2764.6332 - EELEC = -21184.0435 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59800.5754 - Density = 0.9939 - DV/DL = -30.9114 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 262.76 - SC_Etot= 5.4826 SC_EKtot= 5.4826 SC_EPtot = 0.0000 - SC_BOND= 1.9298 SC_ANGLE= 2.4999 SC_DIHED = 4.0203 - SC_14NB= 0.3536 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 305.48 PRESS = 0.0 - Etot = -15381.2311 EKtot = 3605.5713 EPtot = -18986.8024 - BOND = 22.7456 ANGLE = 18.3627 DIHED = 20.6932 - 1-4 NB = 18.4086 1-4 EEL = -651.6146 VDWAALS = 2914.8687 - EELEC = -21330.2666 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59888.2113 - Density = 0.9912 - DV/DL = -33.6428 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 305.77 PRESS = 0.0 - Etot = -15371.4426 EKtot = 3615.3599 EPtot = -18986.8024 - BOND = 22.7456 ANGLE = 18.3627 DIHED = 20.6932 - 1-4 NB = 18.4086 1-4 EEL = -651.6146 VDWAALS = 2914.8687 - EELEC = -21330.2666 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59888.2113 - Density = 0.9924 - DV/DL = -33.6428 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 498.74 - SC_Etot= 10.4065 SC_EKtot= 10.4065 SC_EPtot = 0.0000 - SC_BOND= 2.5873 SC_ANGLE= 2.5643 SC_DIHED = 5.7870 - SC_14NB= 0.6216 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 295.74 PRESS = 0.0 - Etot = -15427.3245 EKtot = 3490.6248 EPtot = -18917.9492 - BOND = 19.6133 ANGLE = 17.9041 DIHED = 15.7820 - 1-4 NB = 16.3353 1-4 EEL = -647.4796 VDWAALS = 2755.8760 - EELEC = -21095.9803 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60517.0162 - Density = 0.9809 - DV/DL = -25.6640 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 295.71 PRESS = 0.0 - Etot = -15421.5183 EKtot = 3496.4309 EPtot = -18917.9492 - BOND = 19.6133 ANGLE = 17.9041 DIHED = 15.7820 - 1-4 NB = 16.3353 1-4 EEL = -647.4796 VDWAALS = 2755.8760 - EELEC = -21095.9803 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60517.0162 - Density = 0.9821 - DV/DL = -25.6640 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 300.73 - SC_Etot= 6.2748 SC_EKtot= 6.2748 SC_EPtot = 0.0000 - SC_BOND= 7.1240 SC_ANGLE= 3.1499 SC_DIHED = 3.2549 - SC_14NB= 0.3239 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 290.73 PRESS = 0.0 - Etot = -15472.8296 EKtot = 3431.5225 EPtot = -18904.3521 - BOND = 22.8869 ANGLE = 17.7985 DIHED = 16.3740 - 1-4 NB = 13.9884 1-4 EEL = -639.4433 VDWAALS = 2701.3241 - EELEC = -21037.2806 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60646.7329 - Density = 0.9788 - DV/DL = -25.5033 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 290.67 PRESS = 0.0 - Etot = -15467.4942 EKtot = 3436.8579 EPtot = -18904.3521 - BOND = 22.8869 ANGLE = 17.7985 DIHED = 16.3740 - 1-4 NB = 13.9884 1-4 EEL = -639.4433 VDWAALS = 2701.3241 - EELEC = -21037.2806 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60646.7329 - Density = 0.9800 - DV/DL = -25.5033 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 275.11 - SC_Etot= 5.7402 SC_EKtot= 5.7402 SC_EPtot = 0.0000 - SC_BOND= 1.0950 SC_ANGLE= 1.5544 SC_DIHED = 5.2701 - SC_14NB= 0.6042 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 300.80 PRESS = 0.0 - Etot = -15453.8938 EKtot = 3550.3208 EPtot = -19004.2146 - BOND = 27.2644 ANGLE = 15.9827 DIHED = 18.7423 - 1-4 NB = 13.4336 1-4 EEL = -639.0328 VDWAALS = 2855.4842 - EELEC = -21296.0889 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60017.9193 - Density = 0.9890 - DV/DL = -40.9899 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 300.86 PRESS = 0.0 - Etot = -15446.9402 EKtot = 3557.2744 EPtot = -19004.2146 - BOND = 27.2644 ANGLE = 15.9827 DIHED = 18.7423 - 1-4 NB = 13.4336 1-4 EEL = -639.0328 VDWAALS = 2855.4842 - EELEC = -21296.0889 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60017.9193 - Density = 0.9903 - DV/DL = -40.9899 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 365.45 - SC_Etot= 7.6253 SC_EKtot= 7.6253 SC_EPtot = 0.0000 - SC_BOND= 1.6418 SC_ANGLE= 6.9262 SC_DIHED = 3.3012 - SC_14NB= 0.7435 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 298.91 PRESS = 0.0 - Etot = -15544.3617 EKtot = 3527.9905 EPtot = -19072.3521 - BOND = 24.9225 ANGLE = 21.0430 DIHED = 20.7695 - 1-4 NB = 12.9239 1-4 EEL = -638.9296 VDWAALS = 2744.0095 - EELEC = -21257.0910 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60024.0426 - Density = 0.9889 - DV/DL = -45.1339 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 299.44 PRESS = 0.0 - Etot = -15531.8416 EKtot = 3540.5105 EPtot = -19072.3521 - BOND = 24.9225 ANGLE = 21.0430 DIHED = 20.7695 - 1-4 NB = 12.9239 1-4 EEL = -638.9296 VDWAALS = 2744.0095 - EELEC = -21257.0910 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60024.0426 - Density = 0.9902 - DV/DL = -45.1339 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 655.19 - SC_Etot= 13.6709 SC_EKtot= 13.6709 SC_EPtot = 0.0000 - SC_BOND= 1.6866 SC_ANGLE= 1.2210 SC_DIHED = 6.1771 - SC_14NB= 0.5562 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 297.73 PRESS = 0.0 - Etot = -15522.9107 EKtot = 3514.0959 EPtot = -19037.0066 - BOND = 26.1324 ANGLE = 21.0444 DIHED = 18.1792 - 1-4 NB = 14.7126 1-4 EEL = -641.5743 VDWAALS = 2838.2864 - EELEC = -21313.7874 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60340.9569 - Density = 0.9837 - DV/DL = -40.4474 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 297.66 PRESS = 0.0 - Etot = -15517.5633 EKtot = 3519.4434 EPtot = -19037.0066 - BOND = 26.1324 ANGLE = 21.0444 DIHED = 18.1792 - 1-4 NB = 14.7126 1-4 EEL = -641.5743 VDWAALS = 2838.2864 - EELEC = -21313.7874 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60340.9569 - Density = 0.9849 - DV/DL = -40.4474 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 286.48 - SC_Etot= 5.9775 SC_EKtot= 5.9775 SC_EPtot = 0.0000 - SC_BOND= 2.5326 SC_ANGLE= 3.9492 SC_DIHED = 3.5060 - SC_14NB= 0.2600 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 299.94 PRESS = 0.0 - Etot = -15362.9616 EKtot = 3540.1934 EPtot = -18903.1550 - BOND = 26.6877 ANGLE = 29.1661 DIHED = 16.4652 - 1-4 NB = 16.0857 1-4 EEL = -639.1243 VDWAALS = 2733.1957 - EELEC = -21085.6310 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60468.5325 - Density = 0.9817 - DV/DL = -25.7716 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 299.75 PRESS = 0.0 - Etot = -15358.9308 EKtot = 3544.2241 EPtot = -18903.1550 - BOND = 26.6877 ANGLE = 29.1661 DIHED = 16.4652 - 1-4 NB = 16.0857 1-4 EEL = -639.1243 VDWAALS = 2733.1957 - EELEC = -21085.6310 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60468.5325 - Density = 0.9829 - DV/DL = -25.7716 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 199.69 - SC_Etot= 4.1666 SC_EKtot= 4.1666 SC_EPtot = 0.0000 - SC_BOND= 5.3825 SC_ANGLE= 2.2452 SC_DIHED = 5.5991 - SC_14NB= 0.2409 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 293.00 PRESS = 0.0 - Etot = -15517.3186 EKtot = 3458.2158 EPtot = -18975.5344 - BOND = 21.7918 ANGLE = 16.8836 DIHED = 17.7525 - 1-4 NB = 14.9520 1-4 EEL = -639.7276 VDWAALS = 2861.5725 - EELEC = -21268.7592 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60394.0007 - Density = 0.9829 - DV/DL = -36.9998 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 292.83 PRESS = 0.0 - Etot = -15513.2107 EKtot = 3462.3237 EPtot = -18975.5344 - BOND = 21.7918 ANGLE = 16.8836 DIHED = 17.7525 - 1-4 NB = 14.9520 1-4 EEL = -639.7276 VDWAALS = 2861.5725 - EELEC = -21268.7592 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60394.0007 - Density = 0.9841 - DV/DL = -36.9998 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 242.50 - SC_Etot= 5.0599 SC_EKtot= 5.0599 SC_EPtot = 0.0000 - SC_BOND= 3.2587 SC_ANGLE= 1.1435 SC_DIHED = 5.3665 - SC_14NB= 0.6865 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 295.82 PRESS = 0.0 - Etot = -15540.0868 EKtot = 3491.5591 EPtot = -19031.6459 - BOND = 19.5686 ANGLE = 17.7989 DIHED = 17.3913 - 1-4 NB = 15.7563 1-4 EEL = -643.1158 VDWAALS = 2954.1904 - EELEC = -21413.2357 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60234.7464 - Density = 0.9855 - DV/DL = -26.2060 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 295.94 PRESS = 0.0 - Etot = -15532.5055 EKtot = 3499.1404 EPtot = -19031.6459 - BOND = 19.5686 ANGLE = 17.7989 DIHED = 17.3913 - 1-4 NB = 15.7563 1-4 EEL = -643.1158 VDWAALS = 2954.1904 - EELEC = -21413.2357 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60234.7464 - Density = 0.9867 - DV/DL = -26.2060 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 384.72 - SC_Etot= 8.0273 SC_EKtot= 8.0273 SC_EPtot = 0.0000 - SC_BOND= 4.2320 SC_ANGLE= 0.9037 SC_DIHED = 6.7418 - SC_14NB= 0.2048 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 293.51 PRESS = 0.0 - Etot = -15707.5198 EKtot = 3464.3220 EPtot = -19171.8418 - BOND = 26.3290 ANGLE = 16.1962 DIHED = 12.2770 - 1-4 NB = 16.8823 1-4 EEL = -646.1985 VDWAALS = 2796.9516 - EELEC = -21394.2795 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59784.6530 - Density = 0.9929 - DV/DL = -36.5767 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 293.74 PRESS = 0.0 - Etot = -15698.6980 EKtot = 3473.1438 EPtot = -19171.8418 - BOND = 26.3290 ANGLE = 16.1962 DIHED = 12.2770 - 1-4 NB = 16.8823 1-4 EEL = -646.1985 VDWAALS = 2796.9516 - EELEC = -21394.2795 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59784.6530 - Density = 0.9941 - DV/DL = -36.5767 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 455.16 - SC_Etot= 9.4972 SC_EKtot= 9.4972 SC_EPtot = 0.0000 - SC_BOND= 5.6464 SC_ANGLE= 3.6429 SC_DIHED = 6.2996 - SC_14NB= 0.2315 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 296.80 PRESS = 0.0 - Etot = -15522.7705 EKtot = 3503.0752 EPtot = -19025.8457 - BOND = 25.6480 ANGLE = 20.9155 DIHED = 13.2514 - 1-4 NB = 14.2153 1-4 EEL = -638.5011 VDWAALS = 2765.8572 - EELEC = -21227.2321 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.1910 - Density = 0.9898 - DV/DL = -31.9176 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 296.68 PRESS = 0.0 - Etot = -15517.9487 EKtot = 3507.8970 EPtot = -19025.8457 - BOND = 25.6480 ANGLE = 20.9155 DIHED = 13.2514 - 1-4 NB = 14.2153 1-4 EEL = -638.5011 VDWAALS = 2765.8572 - EELEC = -21227.2321 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.1910 - Density = 0.9910 - DV/DL = -31.9176 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 233.77 - SC_Etot= 4.8778 SC_EKtot= 4.8778 SC_EPtot = 0.0000 - SC_BOND= 2.5284 SC_ANGLE= 3.4812 SC_DIHED = 4.1511 - SC_14NB= 0.7363 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 301.50 PRESS = 0.0 - Etot = -15421.2996 EKtot = 3558.5972 EPtot = -18979.8967 - BOND = 24.5784 ANGLE = 19.1404 DIHED = 16.0579 - 1-4 NB = 15.0102 1-4 EEL = -638.8310 VDWAALS = 2798.5724 - EELEC = -21214.4251 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60187.1922 - Density = 0.9863 - DV/DL = -36.4357 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 301.37 PRESS = 0.0 - Etot = -15416.5423 EKtot = 3563.3545 EPtot = -18979.8967 - BOND = 24.5784 ANGLE = 19.1404 DIHED = 16.0579 - 1-4 NB = 15.0102 1-4 EEL = -638.8310 VDWAALS = 2798.5724 - EELEC = -21214.4251 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60187.1922 - Density = 0.9875 - DV/DL = -36.4357 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 256.58 - SC_Etot= 5.3536 SC_EKtot= 5.3536 SC_EPtot = 0.0000 - SC_BOND= 1.6355 SC_ANGLE= 4.3578 SC_DIHED = 5.9332 - SC_14NB= 1.2283 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 300.17 PRESS = 0.0 - Etot = -15555.2688 EKtot = 3542.8501 EPtot = -19098.1189 - BOND = 19.1344 ANGLE = 17.6636 DIHED = 16.5022 - 1-4 NB = 17.1674 1-4 EEL = -638.4325 VDWAALS = 2841.8675 - EELEC = -21372.0215 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60252.8834 - Density = 0.9852 - DV/DL = -23.3284 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 300.08 PRESS = 0.0 - Etot = -15550.0617 EKtot = 3548.0571 EPtot = -19098.1189 - BOND = 19.1344 ANGLE = 17.6636 DIHED = 16.5022 - 1-4 NB = 17.1674 1-4 EEL = -638.4325 VDWAALS = 2841.8675 - EELEC = -21372.0215 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60252.8834 - Density = 0.9864 - DV/DL = -23.3284 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 305.12 - SC_Etot= 6.3664 SC_EKtot= 6.3664 SC_EPtot = 0.0000 - SC_BOND= 4.0076 SC_ANGLE= 4.1058 SC_DIHED = 3.0545 - SC_14NB= 0.5996 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 300.58 PRESS = 0.0 - Etot = -15480.9095 EKtot = 3547.7598 EPtot = -19028.6693 - BOND = 22.3071 ANGLE = 20.9769 DIHED = 17.0329 - 1-4 NB = 14.2236 1-4 EEL = -639.3328 VDWAALS = 2757.5824 - EELEC = -21221.4593 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60214.9274 - Density = 0.9858 - DV/DL = -33.8891 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 300.57 PRESS = 0.0 - Etot = -15474.7786 EKtot = 3553.8906 EPtot = -19028.6693 - BOND = 22.3071 ANGLE = 20.9769 DIHED = 17.0329 - 1-4 NB = 14.2236 1-4 EEL = -639.3328 VDWAALS = 2757.5824 - EELEC = -21221.4593 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60214.9274 - Density = 0.9870 - DV/DL = -33.8891 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 339.28 - SC_Etot= 7.0793 SC_EKtot= 7.0793 SC_EPtot = 0.0000 - SC_BOND= 3.5423 SC_ANGLE= 3.0083 SC_DIHED = 7.7965 - SC_14NB= 1.2855 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 295.88 PRESS = 0.0 - Etot = -15479.7520 EKtot = 3492.2861 EPtot = -18972.0382 - BOND = 26.4438 ANGLE = 16.0794 DIHED = 21.5451 - 1-4 NB = 18.1130 1-4 EEL = -645.5159 VDWAALS = 2749.5333 - EELEC = -21158.2368 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60732.6487 - Density = 0.9774 - DV/DL = -34.8043 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 295.89 PRESS = 0.0 - Etot = -15473.5304 EKtot = 3498.5078 EPtot = -18972.0382 - BOND = 26.4438 ANGLE = 16.0794 DIHED = 21.5451 - 1-4 NB = 18.1130 1-4 EEL = -645.5159 VDWAALS = 2749.5333 - EELEC = -21158.2368 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60732.6487 - Density = 0.9786 - DV/DL = -34.8043 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 313.45 - SC_Etot= 6.5402 SC_EKtot= 6.5402 SC_EPtot = 0.0000 - SC_BOND= 2.2372 SC_ANGLE= 3.3940 SC_DIHED = 4.6330 - SC_14NB= 0.9914 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 292.13 PRESS = 0.0 - Etot = -15589.4320 EKtot = 3448.0054 EPtot = -19037.4374 - BOND = 27.1036 ANGLE = 15.4840 DIHED = 16.3475 - 1-4 NB = 15.9215 1-4 EEL = -638.9696 VDWAALS = 2751.7263 - EELEC = -21225.0507 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60357.3364 - Density = 0.9835 - DV/DL = -34.3759 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 292.22 PRESS = 0.0 - Etot = -15582.2431 EKtot = 3455.1943 EPtot = -19037.4374 - BOND = 27.1036 ANGLE = 15.4840 DIHED = 16.3475 - 1-4 NB = 15.9215 1-4 EEL = -638.9696 VDWAALS = 2751.7263 - EELEC = -21225.0507 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60357.3364 - Density = 0.9847 - DV/DL = -34.3759 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 374.58 - SC_Etot= 7.8157 SC_EKtot= 7.8157 SC_EPtot = 0.0000 - SC_BOND= 1.2682 SC_ANGLE= 0.5501 SC_DIHED = 8.4879 - SC_14NB= 0.9023 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 293.58 PRESS = 0.0 - Etot = -15463.6925 EKtot = 3465.0898 EPtot = -18928.7823 - BOND = 27.9243 ANGLE = 23.3023 DIHED = 15.2591 - 1-4 NB = 14.8724 1-4 EEL = -651.7571 VDWAALS = 2876.7772 - EELEC = -21235.1605 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60883.5481 - Density = 0.9750 - DV/DL = -26.0185 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 293.59 PRESS = 0.0 - Etot = -15457.4322 EKtot = 3471.3501 EPtot = -18928.7823 - BOND = 27.9243 ANGLE = 23.3023 DIHED = 15.2591 - 1-4 NB = 14.8724 1-4 EEL = -651.7571 VDWAALS = 2876.7772 - EELEC = -21235.1605 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60883.5481 - Density = 0.9762 - DV/DL = -26.0185 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 336.68 - SC_Etot= 7.0250 SC_EKtot= 7.0250 SC_EPtot = 0.0000 - SC_BOND= 7.8278 SC_ANGLE= 3.2753 SC_DIHED = 5.0628 - SC_14NB= 0.5655 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 300.00 PRESS = 0.0 - Etot = -15489.4538 EKtot = 3540.8647 EPtot = -19030.3185 - BOND = 23.3488 ANGLE = 19.5496 DIHED = 15.6320 - 1-4 NB = 15.7604 1-4 EEL = -632.7487 VDWAALS = 2848.9250 - EELEC = -21320.7857 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60992.4846 - Density = 0.9732 - DV/DL = -40.2452 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 300.01 PRESS = 0.0 - Etot = -15483.0790 EKtot = 3547.2395 EPtot = -19030.3185 - BOND = 23.3488 ANGLE = 19.5496 DIHED = 15.6320 - 1-4 NB = 15.7604 1-4 EEL = -632.7487 VDWAALS = 2848.9250 - EELEC = -21320.7857 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60992.4846 - Density = 0.9744 - DV/DL = -40.2452 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 329.84 - SC_Etot= 6.8824 SC_EKtot= 6.8824 SC_EPtot = 0.0000 - SC_BOND= 4.4191 SC_ANGLE= 2.9253 SC_DIHED = 8.5867 - SC_14NB= 0.2993 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 294.60 PRESS = 0.0 - Etot = -15428.0388 EKtot = 3477.1589 EPtot = -18905.1978 - BOND = 23.1440 ANGLE = 25.5540 DIHED = 16.3684 - 1-4 NB = 15.9798 1-4 EEL = -639.2563 VDWAALS = 2814.8864 - EELEC = -21161.8741 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60382.5773 - Density = 0.9831 - DV/DL = -31.1385 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 294.69 PRESS = 0.0 - Etot = -15420.8860 EKtot = 3484.3118 EPtot = -18905.1978 - BOND = 23.1440 ANGLE = 25.5540 DIHED = 16.3684 - 1-4 NB = 15.9798 1-4 EEL = -639.2563 VDWAALS = 2814.8864 - EELEC = -21161.8741 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60382.5773 - Density = 0.9843 - DV/DL = -31.1385 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 349.92 - SC_Etot= 7.3013 SC_EKtot= 7.3013 SC_EPtot = 0.0000 - SC_BOND= 1.1757 SC_ANGLE= 3.1127 SC_DIHED = 3.9299 - SC_14NB= 0.3865 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 299.30 PRESS = 0.0 - Etot = -15426.7970 EKtot = 3532.6343 EPtot = -18959.4313 - BOND = 22.8000 ANGLE = 23.7221 DIHED = 19.4725 - 1-4 NB = 15.0906 1-4 EEL = -636.6135 VDWAALS = 2766.7657 - EELEC = -21170.6687 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60202.4641 - Density = 0.9860 - DV/DL = -34.4909 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 299.32 PRESS = 0.0 - Etot = -15420.3410 EKtot = 3539.0903 EPtot = -18959.4313 - BOND = 22.8000 ANGLE = 23.7221 DIHED = 19.4725 - 1-4 NB = 15.0906 1-4 EEL = -636.6135 VDWAALS = 2766.7657 - EELEC = -21170.6687 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60202.4641 - Density = 0.9872 - DV/DL = -34.4909 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 312.45 - SC_Etot= 6.5195 SC_EKtot= 6.5195 SC_EPtot = 0.0000 - SC_BOND= 2.7043 SC_ANGLE= 2.9557 SC_DIHED = 3.3503 - SC_14NB= 0.8102 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 308.11 PRESS = 0.0 - Etot = -15366.0044 EKtot = 3636.5610 EPtot = -19002.5654 - BOND = 16.8732 ANGLE = 21.4896 DIHED = 11.4642 - 1-4 NB = 13.1779 1-4 EEL = -641.7835 VDWAALS = 2713.7261 - EELEC = -21137.5128 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59590.1302 - Density = 0.9961 - DV/DL = -37.5233 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 307.99 PRESS = 0.0 - Etot = -15360.9043 EKtot = 3641.6611 EPtot = -19002.5654 - BOND = 16.8732 ANGLE = 21.4896 DIHED = 11.4642 - 1-4 NB = 13.1779 1-4 EEL = -641.7835 VDWAALS = 2713.7261 - EELEC = -21137.5128 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59590.1302 - Density = 0.9974 - DV/DL = -37.5233 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 284.12 - SC_Etot= 5.9283 SC_EKtot= 5.9283 SC_EPtot = 0.0000 - SC_BOND= 1.9018 SC_ANGLE= 4.0297 SC_DIHED = 8.6270 - SC_14NB= 0.4269 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 295.32 PRESS = 0.0 - Etot = -15459.2769 EKtot = 3485.6851 EPtot = -18944.9620 - BOND = 24.7529 ANGLE = 12.4577 DIHED = 17.6364 - 1-4 NB = 18.9025 1-4 EEL = -647.5385 VDWAALS = 2666.9325 - EELEC = -21038.1054 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60068.2951 - Density = 0.9882 - DV/DL = -35.1746 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 295.75 PRESS = 0.0 - Etot = -15448.1016 EKtot = 3496.8604 EPtot = -18944.9620 - BOND = 24.7529 ANGLE = 12.4577 DIHED = 17.6364 - 1-4 NB = 18.9025 1-4 EEL = -647.5385 VDWAALS = 2666.9325 - EELEC = -21038.1054 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60068.2951 - Density = 0.9894 - DV/DL = -35.1746 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 560.34 - SC_Etot= 11.6917 SC_EKtot= 11.6917 SC_EPtot = 0.0000 - SC_BOND= 3.2172 SC_ANGLE= 2.1358 SC_DIHED = 4.7511 - SC_14NB= 0.6360 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 303.67 PRESS = 0.0 - Etot = -15316.0005 EKtot = 3584.1785 EPtot = -18900.1789 - BOND = 21.2550 ANGLE = 17.2652 DIHED = 18.1445 - 1-4 NB = 14.6971 1-4 EEL = -639.9153 VDWAALS = 2771.9017 - EELEC = -21103.5272 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60972.4969 - Density = 0.9735 - DV/DL = -34.7684 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 303.70 PRESS = 0.0 - Etot = -15309.3054 EKtot = 3590.8735 EPtot = -18900.1789 - BOND = 21.2550 ANGLE = 17.2652 DIHED = 18.1445 - 1-4 NB = 14.6971 1-4 EEL = -639.9153 VDWAALS = 2771.9017 - EELEC = -21103.5272 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60972.4969 - Density = 0.9747 - DV/DL = -34.7684 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 331.27 - SC_Etot= 6.9122 SC_EKtot= 6.9122 SC_EPtot = 0.0000 - SC_BOND= 7.2445 SC_ANGLE= 4.7769 SC_DIHED = 4.5858 - SC_14NB= 0.4345 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 290.75 PRESS = 0.0 - Etot = -15558.6536 EKtot = 3431.6965 EPtot = -18990.3502 - BOND = 22.1516 ANGLE = 19.7958 DIHED = 16.3481 - 1-4 NB = 16.7183 1-4 EEL = -640.9417 VDWAALS = 2747.2280 - EELEC = -21171.6503 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60275.6568 - Density = 0.9848 - DV/DL = -30.9367 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 290.52 PRESS = 0.0 - Etot = -15555.3133 EKtot = 3435.0369 EPtot = -18990.3502 - BOND = 22.1516 ANGLE = 19.7958 DIHED = 16.3481 - 1-4 NB = 16.7183 1-4 EEL = -640.9417 VDWAALS = 2747.2280 - EELEC = -21171.6503 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60275.6568 - Density = 0.9860 - DV/DL = -30.9367 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 210.76 - SC_Etot= 4.3977 SC_EKtot= 4.3977 SC_EPtot = 0.0000 - SC_BOND= 1.0378 SC_ANGLE= 3.5703 SC_DIHED = 5.4353 - SC_14NB= 0.9838 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 312.93 PRESS = 0.0 - Etot = -15271.8238 EKtot = 3693.4873 EPtot = -18965.3111 - BOND = 15.0904 ANGLE = 22.7527 DIHED = 14.1004 - 1-4 NB = 15.4687 1-4 EEL = -637.2063 VDWAALS = 2715.7441 - EELEC = -21111.2611 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59537.5125 - Density = 0.9970 - DV/DL = -36.6575 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 312.74 PRESS = 0.0 - Etot = -15267.5182 EKtot = 3697.7930 EPtot = -18965.3111 - BOND = 15.0904 ANGLE = 22.7527 DIHED = 14.1004 - 1-4 NB = 15.4687 1-4 EEL = -637.2063 VDWAALS = 2715.7441 - EELEC = -21111.2611 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59537.5125 - Density = 0.9982 - DV/DL = -36.6575 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 285.12 - SC_Etot= 5.9492 SC_EKtot= 5.9492 SC_EPtot = 0.0000 - SC_BOND= 1.1680 SC_ANGLE= 6.0176 SC_DIHED = 3.1914 - SC_14NB= 0.4519 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 299.96 PRESS = 0.0 - Etot = -15343.3037 EKtot = 3540.4214 EPtot = -18883.7250 - BOND = 16.4964 ANGLE = 25.5783 DIHED = 18.9532 - 1-4 NB = 14.7142 1-4 EEL = -637.7036 VDWAALS = 2659.2912 - EELEC = -20981.0549 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60141.1376 - Density = 0.9870 - DV/DL = -26.7206 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 299.63 PRESS = 0.0 - Etot = -15340.9924 EKtot = 3542.7327 EPtot = -18883.7250 - BOND = 16.4964 ANGLE = 25.5783 DIHED = 18.9532 - 1-4 NB = 14.7142 1-4 EEL = -637.7036 VDWAALS = 2659.2912 - EELEC = -20981.0549 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60141.1376 - Density = 0.9882 - DV/DL = -26.7206 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 157.38 - SC_Etot= 3.2837 SC_EKtot= 3.2837 SC_EPtot = 0.0000 - SC_BOND= 1.2264 SC_ANGLE= 6.0543 SC_DIHED = 3.5116 - SC_14NB= 0.8239 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 297.30 PRESS = 0.0 - Etot = -15485.8077 EKtot = 3509.0244 EPtot = -18994.8321 - BOND = 22.6463 ANGLE = 17.1824 DIHED = 17.3442 - 1-4 NB = 15.9099 1-4 EEL = -639.7191 VDWAALS = 2831.9468 - EELEC = -21260.1425 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60729.3722 - Density = 0.9774 - DV/DL = -29.4700 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 297.18 PRESS = 0.0 - Etot = -15481.0430 EKtot = 3513.7891 EPtot = -18994.8321 - BOND = 22.6463 ANGLE = 17.1824 DIHED = 17.3442 - 1-4 NB = 15.9099 1-4 EEL = -639.7191 VDWAALS = 2831.9468 - EELEC = -21260.1425 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60729.3722 - Density = 0.9787 - DV/DL = -29.4700 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 256.64 - SC_Etot= 5.3549 SC_EKtot= 5.3549 SC_EPtot = 0.0000 - SC_BOND= 2.7578 SC_ANGLE= 3.7022 SC_DIHED = 5.9617 - SC_14NB= 0.4088 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 298.71 PRESS = 0.0 - Etot = -15485.7020 EKtot = 3525.6760 EPtot = -19011.3780 - BOND = 23.2329 ANGLE = 20.5350 DIHED = 18.8796 - 1-4 NB = 15.1960 1-4 EEL = -641.4039 VDWAALS = 2780.5160 - EELEC = -21228.3336 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60192.4024 - Density = 0.9862 - DV/DL = -32.4786 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.90 PRESS = 0.0 - Etot = 81.5409 EKtot = 46.0245 EPtot = 67.9970 - BOND = 3.9194 ANGLE = 3.5610 DIHED = 3.7614 - 1-4 NB = 1.5006 1-4 EEL = 4.6569 VDWAALS = 69.3729 - EELEC = 110.4572 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 402.4850 - Density = 0.0066 - DV/DL = 7.6956 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 298.67 PRESS = 0.0 - Etot = -15480.0223 EKtot = 3531.3557 EPtot = -19011.3780 - BOND = 23.2329 ANGLE = 20.5350 DIHED = 18.8796 - 1-4 NB = 15.1960 1-4 EEL = -641.4039 VDWAALS = 2780.5160 - EELEC = -21228.3336 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60192.4024 - Density = 0.9874 - DV/DL = -32.4786 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 308.44 - SC_Etot= 18.5889 SC_EKtot= 6.4358 SC_EPtot = 12.1531 - SC_BOND= 2.9226 SC_ANGLE= 3.3675 SC_DIHED = 5.3737 - SC_14NB= 0.6131 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.89 PRESS = 0.0 - Etot = 81.4561 EKtot = 45.9874 EPtot = 67.9970 - BOND = 3.9194 ANGLE = 3.5610 DIHED = 3.7614 - 1-4 NB = 1.5006 1-4 EEL = 4.6569 VDWAALS = 69.3729 - EELEC = 110.4572 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 402.4850 - Density = 0.0066 - DV/DL = 7.6956 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 94.01 - SC_Etot= 3.4881 SC_EKtot= 1.9616 SC_EPtot = 2.8784 - SC_BOND= 1.5537 SC_ANGLE= 1.4777 SC_DIHED = 1.6523 - SC_14NB= 0.2965 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.89 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -32.1560 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3351 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -32.1560 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 201000 TIME(PS) = 422.000 TEMP(K) = 298.23 PRESS = 0.0 - Etot = -15457.3636 EKtot = 3519.9329 EPtot = -18977.2965 - BOND = 24.4204 ANGLE = 15.5221 DIHED = 16.5204 - 1-4 NB = 15.7849 1-4 EEL = -637.3666 VDWAALS = 2778.5099 - EELEC = -21190.6876 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60253.3980 - Density = 0.9852 - DV/DL = -29.4382 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 201000 TIME(PS) = 422.000 TEMP(K) = 298.09 PRESS = 0.0 - Etot = -15452.7015 EKtot = 3524.5950 EPtot = -18977.2965 - BOND = 24.4204 ANGLE = 15.5221 DIHED = 16.5204 - 1-4 NB = 15.7849 1-4 EEL = -637.3666 VDWAALS = 2778.5099 - EELEC = -21190.6876 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60253.3980 - Density = 0.9864 - DV/DL = -29.4382 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 259.03 - SC_Etot= 5.4049 SC_EKtot= 5.4049 SC_EPtot = 0.0000 - SC_BOND= 1.1216 SC_ANGLE= 3.1712 SC_DIHED = 6.0810 - SC_14NB= 0.3384 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 202000 TIME(PS) = 424.000 TEMP(K) = 292.78 PRESS = 0.0 - Etot = -15580.3935 EKtot = 3455.6943 EPtot = -19036.0879 - BOND = 21.6422 ANGLE = 23.0663 DIHED = 15.0335 - 1-4 NB = 13.5779 1-4 EEL = -639.5820 VDWAALS = 2816.6907 - EELEC = -21286.5164 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60507.4922 - Density = 0.9810 - DV/DL = -30.0566 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 202000 TIME(PS) = 424.000 TEMP(K) = 292.69 PRESS = 0.0 - Etot = -15575.3652 EKtot = 3460.7227 EPtot = -19036.0879 - BOND = 21.6422 ANGLE = 23.0663 DIHED = 15.0335 - 1-4 NB = 13.5779 1-4 EEL = -639.5820 VDWAALS = 2816.6907 - EELEC = -21286.5164 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60507.4922 - Density = 0.9822 - DV/DL = -30.0566 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 246.53 - SC_Etot= 5.1439 SC_EKtot= 5.1439 SC_EPtot = 0.0000 - SC_BOND= 2.5180 SC_ANGLE= 6.9009 SC_DIHED = 4.0174 - SC_14NB= 1.0914 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 203000 TIME(PS) = 426.000 TEMP(K) = 297.28 PRESS = 0.0 - Etot = -15500.1001 EKtot = 3508.7297 EPtot = -19008.8298 - BOND = 24.2061 ANGLE = 25.6489 DIHED = 18.1655 - 1-4 NB = 14.3973 1-4 EEL = -640.3397 VDWAALS = 2782.8425 - EELEC = -21233.7503 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60093.8500 - Density = 0.9878 - DV/DL = -13.5433 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 203000 TIME(PS) = 426.000 TEMP(K) = 297.33 PRESS = 0.0 - Etot = -15493.3110 EKtot = 3515.5188 EPtot = -19008.8298 - BOND = 24.2061 ANGLE = 25.6489 DIHED = 18.1655 - 1-4 NB = 14.3973 1-4 EEL = -640.3397 VDWAALS = 2782.8425 - EELEC = -21233.7503 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60093.8500 - Density = 0.9890 - DV/DL = -13.5433 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 353.32 - SC_Etot= 7.3722 SC_EKtot= 7.3722 SC_EPtot = 0.0000 - SC_BOND= 3.9718 SC_ANGLE= 2.8069 SC_DIHED = 3.1127 - SC_14NB= 0.2910 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 204000 TIME(PS) = 428.000 TEMP(K) = 293.63 PRESS = 0.0 - Etot = -15549.6056 EKtot = 3465.6809 EPtot = -19015.2865 - BOND = 22.9752 ANGLE = 18.5721 DIHED = 20.0716 - 1-4 NB = 15.9100 1-4 EEL = -642.2699 VDWAALS = 2827.4706 - EELEC = -21278.0161 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60659.1023 - Density = 0.9786 - DV/DL = -32.8419 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 204000 TIME(PS) = 428.000 TEMP(K) = 293.36 PRESS = 0.0 - Etot = -15546.6920 EKtot = 3468.5945 EPtot = -19015.2865 - BOND = 22.9752 ANGLE = 18.5721 DIHED = 20.0716 - 1-4 NB = 15.9100 1-4 EEL = -642.2699 VDWAALS = 2827.4706 - EELEC = -21278.0161 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60659.1023 - Density = 0.9798 - DV/DL = -32.8419 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 158.76 - SC_Etot= 3.3126 SC_EKtot= 3.3126 SC_EPtot = 0.0000 - SC_BOND= 0.6829 SC_ANGLE= 8.1886 SC_DIHED = 4.1531 - SC_14NB= 0.4489 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 205000 TIME(PS) = 430.000 TEMP(K) = 292.13 PRESS = 0.0 - Etot = -15452.1348 EKtot = 3448.0317 EPtot = -18900.1665 - BOND = 21.9531 ANGLE = 21.9528 DIHED = 17.0739 - 1-4 NB = 13.6104 1-4 EEL = -632.7621 VDWAALS = 2740.4434 - EELEC = -21082.4380 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61042.9719 - Density = 0.9724 - DV/DL = -43.4510 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 205000 TIME(PS) = 430.000 TEMP(K) = 292.23 PRESS = 0.0 - Etot = -15444.9561 EKtot = 3455.2104 EPtot = -18900.1665 - BOND = 21.9531 ANGLE = 21.9528 DIHED = 17.0739 - 1-4 NB = 13.6104 1-4 EEL = -632.7621 VDWAALS = 2740.4434 - EELEC = -21082.4380 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61042.9719 - Density = 0.9736 - DV/DL = -43.4510 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 358.84 - SC_Etot= 7.4874 SC_EKtot= 7.4874 SC_EPtot = 0.0000 - SC_BOND= 1.9304 SC_ANGLE= 1.9163 SC_DIHED = 7.1791 - SC_14NB= 0.6612 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 206000 TIME(PS) = 432.000 TEMP(K) = 289.82 PRESS = 0.0 - Etot = -15548.8810 EKtot = 3420.7205 EPtot = -18969.6015 - BOND = 23.4435 ANGLE = 21.5287 DIHED = 20.2272 - 1-4 NB = 16.7267 1-4 EEL = -642.6962 VDWAALS = 2779.9734 - EELEC = -21188.8048 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60749.9286 - Density = 0.9771 - DV/DL = -43.2278 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 206000 TIME(PS) = 432.000 TEMP(K) = 289.77 PRESS = 0.0 - Etot = -15543.4592 EKtot = 3426.1423 EPtot = -18969.6015 - BOND = 23.4435 ANGLE = 21.5287 DIHED = 20.2272 - 1-4 NB = 16.7267 1-4 EEL = -642.6962 VDWAALS = 2779.9734 - EELEC = -21188.8048 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60749.9286 - Density = 0.9783 - DV/DL = -43.2278 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 317.80 - SC_Etot= 6.6311 SC_EKtot= 6.6311 SC_EPtot = 0.0000 - SC_BOND= 4.2668 SC_ANGLE= 2.6824 SC_DIHED = 3.4961 - SC_14NB= 0.3386 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 207000 TIME(PS) = 434.000 TEMP(K) = 291.97 PRESS = 0.0 - Etot = -15434.4709 EKtot = 3446.0903 EPtot = -18880.5612 - BOND = 27.1519 ANGLE = 20.4986 DIHED = 17.5747 - 1-4 NB = 15.6316 1-4 EEL = -640.1897 VDWAALS = 2768.8932 - EELEC = -21090.1215 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60760.3417 - Density = 0.9769 - DV/DL = -30.3550 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 207000 TIME(PS) = 434.000 TEMP(K) = 291.83 PRESS = 0.0 - Etot = -15430.0221 EKtot = 3450.5391 EPtot = -18880.5612 - BOND = 27.1519 ANGLE = 20.4986 DIHED = 17.5747 - 1-4 NB = 15.6316 1-4 EEL = -640.1897 VDWAALS = 2768.8932 - EELEC = -21090.1215 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60760.3417 - Density = 0.9782 - DV/DL = -30.3550 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 219.73 - SC_Etot= 4.5847 SC_EKtot= 4.5847 SC_EPtot = 0.0000 - SC_BOND= 3.7068 SC_ANGLE= 2.4477 SC_DIHED = 8.2253 - SC_14NB= 0.8177 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 208000 TIME(PS) = 436.000 TEMP(K) = 293.23 PRESS = 0.0 - Etot = -15432.1333 EKtot = 3460.9805 EPtot = -18893.1138 - BOND = 30.1355 ANGLE = 22.2690 DIHED = 17.3989 - 1-4 NB = 15.6662 1-4 EEL = -639.9376 VDWAALS = 2876.0266 - EELEC = -21214.6723 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60344.9837 - Density = 0.9837 - DV/DL = -39.2642 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 208000 TIME(PS) = 436.000 TEMP(K) = 292.95 PRESS = 0.0 - Etot = -15429.3155 EKtot = 3463.7983 EPtot = -18893.1138 - BOND = 30.1355 ANGLE = 22.2690 DIHED = 17.3989 - 1-4 NB = 15.6662 1-4 EEL = -639.9376 VDWAALS = 2876.0266 - EELEC = -21214.6723 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60344.9837 - Density = 0.9849 - DV/DL = -39.2642 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 139.83 - SC_Etot= 2.9177 SC_EKtot= 2.9177 SC_EPtot = 0.0000 - SC_BOND= 1.1107 SC_ANGLE= 3.3361 SC_DIHED = 4.6103 - SC_14NB= 0.8376 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 209000 TIME(PS) = 438.000 TEMP(K) = 293.12 PRESS = 0.0 - Etot = -15484.9672 EKtot = 3459.7048 EPtot = -18944.6721 - BOND = 21.8511 ANGLE = 19.4707 DIHED = 14.5046 - 1-4 NB = 15.3211 1-4 EEL = -641.0916 VDWAALS = 2778.6119 - EELEC = -21153.3400 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60399.9040 - Density = 0.9828 - DV/DL = -32.9460 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 209000 TIME(PS) = 438.000 TEMP(K) = 293.63 PRESS = 0.0 - Etot = -15472.8286 EKtot = 3471.8435 EPtot = -18944.6721 - BOND = 21.8511 ANGLE = 19.4707 DIHED = 14.5046 - 1-4 NB = 15.3211 1-4 EEL = -641.0916 VDWAALS = 2778.6119 - EELEC = -21153.3400 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60399.9040 - Density = 0.9840 - DV/DL = -32.9460 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 604.61 - SC_Etot= 12.6155 SC_EKtot= 12.6155 SC_EPtot = 0.0000 - SC_BOND= 2.9814 SC_ANGLE= 7.2308 SC_DIHED = 3.6461 - SC_14NB= 0.5494 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 210000 TIME(PS) = 440.000 TEMP(K) = 299.85 PRESS = 0.0 - Etot = -15444.3411 EKtot = 3539.0786 EPtot = -18983.4198 - BOND = 17.6164 ANGLE = 16.4476 DIHED = 18.4080 - 1-4 NB = 15.9700 1-4 EEL = -635.5164 VDWAALS = 2671.5190 - EELEC = -21087.8644 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60199.0418 - Density = 0.9861 - DV/DL = -24.0295 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 210000 TIME(PS) = 440.000 TEMP(K) = 299.88 PRESS = 0.0 - Etot = -15437.7122 EKtot = 3545.7075 EPtot = -18983.4198 - BOND = 17.6164 ANGLE = 16.4476 DIHED = 18.4080 - 1-4 NB = 15.9700 1-4 EEL = -635.5164 VDWAALS = 2671.5190 - EELEC = -21087.8644 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60199.0418 - Density = 0.9873 - DV/DL = -24.0295 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 327.92 - SC_Etot= 6.8423 SC_EKtot= 6.8423 SC_EPtot = 0.0000 - SC_BOND= 1.8355 SC_ANGLE= 4.2852 SC_DIHED = 5.6827 - SC_14NB= 0.6126 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 211000 TIME(PS) = 442.000 TEMP(K) = 301.53 PRESS = 0.0 - Etot = -15480.2070 EKtot = 3558.8870 EPtot = -19039.0940 - BOND = 24.9860 ANGLE = 23.2276 DIHED = 19.1456 - 1-4 NB = 16.5161 1-4 EEL = -646.0326 VDWAALS = 2745.9466 - EELEC = -21222.8832 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59932.0903 - Density = 0.9904 - DV/DL = -46.7502 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 211000 TIME(PS) = 442.000 TEMP(K) = 301.43 PRESS = 0.0 - Etot = -15475.0058 EKtot = 3564.0881 EPtot = -19039.0940 - BOND = 24.9860 ANGLE = 23.2276 DIHED = 19.1456 - 1-4 NB = 16.5161 1-4 EEL = -646.0326 VDWAALS = 2745.9466 - EELEC = -21222.8832 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59932.0903 - Density = 0.9917 - DV/DL = -46.7502 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 253.65 - SC_Etot= 5.2925 SC_EKtot= 5.2925 SC_EPtot = 0.0000 - SC_BOND= 2.7838 SC_ANGLE= 3.6798 SC_DIHED = 5.0404 - SC_14NB= 0.4292 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 212000 TIME(PS) = 444.000 TEMP(K) = 295.60 PRESS = 0.0 - Etot = -15547.7252 EKtot = 3488.9351 EPtot = -19036.6602 - BOND = 29.4763 ANGLE = 18.6836 DIHED = 18.8918 - 1-4 NB = 13.7867 1-4 EEL = -638.8640 VDWAALS = 2699.9989 - EELEC = -21178.6335 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59848.3351 - Density = 0.9918 - DV/DL = -27.9274 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 212000 TIME(PS) = 444.000 TEMP(K) = 295.37 PRESS = 0.0 - Etot = -15544.2352 EKtot = 3492.4250 EPtot = -19036.6602 - BOND = 29.4763 ANGLE = 18.6836 DIHED = 18.8918 - 1-4 NB = 13.7867 1-4 EEL = -638.8640 VDWAALS = 2699.9989 - EELEC = -21178.6335 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59848.3351 - Density = 0.9931 - DV/DL = -27.9274 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 188.88 - SC_Etot= 3.9411 SC_EKtot= 3.9411 SC_EPtot = 0.0000 - SC_BOND= 1.2428 SC_ANGLE= 2.4806 SC_DIHED = 5.3424 - SC_14NB= 0.8049 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 213000 TIME(PS) = 446.000 TEMP(K) = 299.41 PRESS = 0.0 - Etot = -15530.0536 EKtot = 3533.8611 EPtot = -19063.9147 - BOND = 19.5918 ANGLE = 16.3491 DIHED = 19.8719 - 1-4 NB = 14.5711 1-4 EEL = -637.4981 VDWAALS = 2866.3019 - EELEC = -21363.1023 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60102.5882 - Density = 0.9876 - DV/DL = -41.1442 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 213000 TIME(PS) = 446.000 TEMP(K) = 299.24 PRESS = 0.0 - Etot = -15525.7987 EKtot = 3538.1160 EPtot = -19063.9147 - BOND = 19.5918 ANGLE = 16.3491 DIHED = 19.8719 - 1-4 NB = 14.5711 1-4 EEL = -637.4981 VDWAALS = 2866.3019 - EELEC = -21363.1023 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60102.5882 - Density = 0.9889 - DV/DL = -41.1442 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 240.36 - SC_Etot= 5.0152 SC_EKtot= 5.0152 SC_EPtot = 0.0000 - SC_BOND= 1.3453 SC_ANGLE= 2.4035 SC_DIHED = 7.0383 - SC_14NB= 1.2617 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 214000 TIME(PS) = 448.000 TEMP(K) = 299.96 PRESS = 0.0 - Etot = -15447.3204 EKtot = 3540.4331 EPtot = -18987.7535 - BOND = 20.6088 ANGLE = 19.2686 DIHED = 16.9407 - 1-4 NB = 16.2164 1-4 EEL = -644.1979 VDWAALS = 2671.9034 - EELEC = -21088.4933 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60181.2037 - Density = 0.9863 - DV/DL = -30.7928 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 214000 TIME(PS) = 448.000 TEMP(K) = 299.79 PRESS = 0.0 - Etot = -15443.1373 EKtot = 3544.6162 EPtot = -18987.7535 - BOND = 20.6088 ANGLE = 19.2686 DIHED = 16.9407 - 1-4 NB = 16.2164 1-4 EEL = -644.1979 VDWAALS = 2671.9034 - EELEC = -21088.4933 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60181.2037 - Density = 0.9876 - DV/DL = -30.7928 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 202.01 - SC_Etot= 4.2150 SC_EKtot= 4.2150 SC_EPtot = 0.0000 - SC_BOND= 1.8195 SC_ANGLE= 1.5435 SC_DIHED = 6.9926 - SC_14NB= 0.4205 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 215000 TIME(PS) = 450.000 TEMP(K) = 310.29 PRESS = 0.0 - Etot = -15348.5609 EKtot = 3662.3843 EPtot = -19010.9452 - BOND = 31.9884 ANGLE = 18.4980 DIHED = 18.9047 - 1-4 NB = 12.7974 1-4 EEL = -640.5976 VDWAALS = 2691.4768 - EELEC = -21144.0129 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60131.8331 - Density = 0.9872 - DV/DL = -24.6119 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 215000 TIME(PS) = 450.000 TEMP(K) = 310.49 PRESS = 0.0 - Etot = -15339.8319 EKtot = 3671.1133 EPtot = -19010.9452 - BOND = 31.9884 ANGLE = 18.4980 DIHED = 18.9047 - 1-4 NB = 12.7974 1-4 EEL = -640.5976 VDWAALS = 2691.4768 - EELEC = -21144.0129 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60131.8331 - Density = 0.9884 - DV/DL = -24.6119 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 420.74 - SC_Etot= 8.7790 SC_EKtot= 8.7790 SC_EPtot = 0.0000 - SC_BOND= 2.3136 SC_ANGLE= 3.5452 SC_DIHED = 3.4560 - SC_14NB= 0.3640 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 216000 TIME(PS) = 452.000 TEMP(K) = 296.06 PRESS = 0.0 - Etot = -15565.9062 EKtot = 3494.3391 EPtot = -19060.2453 - BOND = 22.8386 ANGLE = 24.6800 DIHED = 22.2013 - 1-4 NB = 14.9638 1-4 EEL = -640.1494 VDWAALS = 2856.0309 - EELEC = -21360.8106 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59999.2165 - Density = 0.9893 - DV/DL = -25.4000 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 216000 TIME(PS) = 452.000 TEMP(K) = 296.20 PRESS = 0.0 - Etot = -15558.0473 EKtot = 3502.1980 EPtot = -19060.2453 - BOND = 22.8386 ANGLE = 24.6800 DIHED = 22.2013 - 1-4 NB = 14.9638 1-4 EEL = -640.1494 VDWAALS = 2856.0309 - EELEC = -21360.8106 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59999.2165 - Density = 0.9906 - DV/DL = -25.4000 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 472.03 - SC_Etot= 9.8491 SC_EKtot= 9.8491 SC_EPtot = 0.0000 - SC_BOND= 4.9407 SC_ANGLE= 2.2097 SC_DIHED = 3.0983 - SC_14NB= 0.9433 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 217000 TIME(PS) = 454.000 TEMP(K) = 297.93 PRESS = 0.0 - Etot = -15551.0732 EKtot = 3516.3967 EPtot = -19067.4700 - BOND = 26.1377 ANGLE = 23.8446 DIHED = 15.6210 - 1-4 NB = 15.6011 1-4 EEL = -648.8590 VDWAALS = 2854.0887 - EELEC = -21353.9041 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59966.8393 - Density = 0.9899 - DV/DL = -36.3764 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 217000 TIME(PS) = 454.000 TEMP(K) = 297.50 PRESS = 0.0 - Etot = -15549.8826 EKtot = 3517.5874 EPtot = -19067.4700 - BOND = 26.1377 ANGLE = 23.8446 DIHED = 15.6210 - 1-4 NB = 15.6011 1-4 EEL = -648.8590 VDWAALS = 2854.0887 - EELEC = -21353.9041 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59966.8393 - Density = 0.9911 - DV/DL = -36.3764 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 169.24 - SC_Etot= 3.5312 SC_EKtot= 3.5312 SC_EPtot = 0.0000 - SC_BOND= 2.7262 SC_ANGLE= 5.4210 SC_DIHED = 3.0443 - SC_14NB= 0.1620 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 218000 TIME(PS) = 456.000 TEMP(K) = 302.79 PRESS = 0.0 - Etot = -15447.2790 EKtot = 3573.8516 EPtot = -19021.1306 - BOND = 28.5403 ANGLE = 20.5221 DIHED = 14.4441 - 1-4 NB = 15.9531 1-4 EEL = -640.1416 VDWAALS = 2862.5866 - EELEC = -21323.0351 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59593.8402 - Density = 0.9961 - DV/DL = -22.1209 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 218000 TIME(PS) = 456.000 TEMP(K) = 302.47 PRESS = 0.0 - Etot = -15444.7790 EKtot = 3576.3516 EPtot = -19021.1306 - BOND = 28.5403 ANGLE = 20.5221 DIHED = 14.4441 - 1-4 NB = 15.9531 1-4 EEL = -640.1416 VDWAALS = 2862.5866 - EELEC = -21323.0351 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59593.8402 - Density = 0.9973 - DV/DL = -22.1209 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 195.87 - SC_Etot= 4.0869 SC_EKtot= 4.0869 SC_EPtot = 0.0000 - SC_BOND= 1.1992 SC_ANGLE= 5.0753 SC_DIHED = 3.9705 - SC_14NB= 0.5662 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 219000 TIME(PS) = 458.000 TEMP(K) = 301.37 PRESS = 0.0 - Etot = -15422.5768 EKtot = 3557.0969 EPtot = -18979.6737 - BOND = 24.9922 ANGLE = 19.7841 DIHED = 15.3026 - 1-4 NB = 16.5099 1-4 EEL = -648.4930 VDWAALS = 2657.2287 - EELEC = -21064.9982 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60298.3648 - Density = 0.9844 - DV/DL = -34.9421 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 219000 TIME(PS) = 458.000 TEMP(K) = 301.27 PRESS = 0.0 - Etot = -15417.5089 EKtot = 3562.1648 EPtot = -18979.6737 - BOND = 24.9922 ANGLE = 19.7841 DIHED = 15.3026 - 1-4 NB = 16.5099 1-4 EEL = -648.4930 VDWAALS = 2657.2287 - EELEC = -21064.9982 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60298.3648 - Density = 0.9856 - DV/DL = -34.9421 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 249.34 - SC_Etot= 5.2025 SC_EKtot= 5.2025 SC_EPtot = 0.0000 - SC_BOND= 3.2188 SC_ANGLE= 4.3338 SC_DIHED = 5.3613 - SC_14NB= 0.5546 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 220000 TIME(PS) = 460.000 TEMP(K) = 294.82 PRESS = 0.0 - Etot = -15518.1057 EKtot = 3479.7817 EPtot = -18997.8874 - BOND = 23.0374 ANGLE = 19.6659 DIHED = 15.1253 - 1-4 NB = 13.1389 1-4 EEL = -632.4790 VDWAALS = 2896.1516 - EELEC = -21332.5275 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60529.1519 - Density = 0.9807 - DV/DL = -27.2309 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 220000 TIME(PS) = 460.000 TEMP(K) = 294.83 PRESS = 0.0 - Etot = -15511.8798 EKtot = 3486.0076 EPtot = -18997.8874 - BOND = 23.0374 ANGLE = 19.6659 DIHED = 15.1253 - 1-4 NB = 13.1389 1-4 EEL = -632.4790 VDWAALS = 2896.1516 - EELEC = -21332.5275 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60529.1519 - Density = 0.9819 - DV/DL = -27.2309 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 346.47 - SC_Etot= 7.2292 SC_EKtot= 7.2292 SC_EPtot = 0.0000 - SC_BOND= 1.9837 SC_ANGLE= 2.8153 SC_DIHED = 6.2882 - SC_14NB= 0.7499 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 221000 TIME(PS) = 462.000 TEMP(K) = 296.35 PRESS = 0.0 - Etot = -15510.9129 EKtot = 3497.8149 EPtot = -19008.7278 - BOND = 16.7150 ANGLE = 18.6928 DIHED = 15.1949 - 1-4 NB = 14.5927 1-4 EEL = -639.4814 VDWAALS = 2782.9233 - EELEC = -21217.3652 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60161.7696 - Density = 0.9867 - DV/DL = -26.0260 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 221000 TIME(PS) = 462.000 TEMP(K) = 296.46 PRESS = 0.0 - Etot = -15503.4837 EKtot = 3505.2441 EPtot = -19008.7278 - BOND = 16.7150 ANGLE = 18.6928 DIHED = 15.1949 - 1-4 NB = 14.5927 1-4 EEL = -639.4814 VDWAALS = 2782.9233 - EELEC = -21217.3652 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60161.7696 - Density = 0.9879 - DV/DL = -26.0260 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 375.72 - SC_Etot= 7.8397 SC_EKtot= 7.8397 SC_EPtot = 0.0000 - SC_BOND= 2.9508 SC_ANGLE= 4.6828 SC_DIHED = 3.1249 - SC_14NB= 0.4243 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 222000 TIME(PS) = 464.000 TEMP(K) = 302.85 PRESS = 0.0 - Etot = -15410.1627 EKtot = 3574.4800 EPtot = -18984.6427 - BOND = 31.1788 ANGLE = 20.4320 DIHED = 17.8109 - 1-4 NB = 15.2768 1-4 EEL = -645.3447 VDWAALS = 2746.8276 - EELEC = -21170.8240 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60039.4922 - Density = 0.9887 - DV/DL = -36.0404 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 222000 TIME(PS) = 464.000 TEMP(K) = 302.94 PRESS = 0.0 - Etot = -15402.7779 EKtot = 3581.8647 EPtot = -18984.6427 - BOND = 31.1788 ANGLE = 20.4320 DIHED = 17.8109 - 1-4 NB = 15.2768 1-4 EEL = -645.3447 VDWAALS = 2746.8276 - EELEC = -21170.8240 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60039.4922 - Density = 0.9899 - DV/DL = -36.0404 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 381.99 - SC_Etot= 7.9703 SC_EKtot= 7.9703 SC_EPtot = 0.0000 - SC_BOND= 4.8421 SC_ANGLE= 1.8555 SC_DIHED = 5.2681 - SC_14NB= 0.6301 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 223000 TIME(PS) = 466.000 TEMP(K) = 302.22 PRESS = 0.0 - Etot = -15533.9253 EKtot = 3567.0930 EPtot = -19101.0183 - BOND = 19.8655 ANGLE = 17.5419 DIHED = 12.4952 - 1-4 NB = 13.5747 1-4 EEL = -634.7047 VDWAALS = 2734.0472 - EELEC = -21263.8382 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59521.8649 - Density = 0.9973 - DV/DL = -33.6818 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 223000 TIME(PS) = 466.000 TEMP(K) = 301.99 PRESS = 0.0 - Etot = -15530.4092 EKtot = 3570.6091 EPtot = -19101.0183 - BOND = 19.8655 ANGLE = 17.5419 DIHED = 12.4952 - 1-4 NB = 13.5747 1-4 EEL = -634.7047 VDWAALS = 2734.0472 - EELEC = -21263.8382 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59521.8649 - Density = 0.9985 - DV/DL = -33.6818 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 208.39 - SC_Etot= 4.3482 SC_EKtot= 4.3482 SC_EPtot = 0.0000 - SC_BOND= 3.5073 SC_ANGLE= 6.5503 SC_DIHED = 2.9188 - SC_14NB= 0.2062 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 224000 TIME(PS) = 468.000 TEMP(K) = 298.91 PRESS = 0.0 - Etot = -15451.0209 EKtot = 3527.9790 EPtot = -18978.9999 - BOND = 26.5269 ANGLE = 25.3189 DIHED = 11.8175 - 1-4 NB = 16.1783 1-4 EEL = -644.6129 VDWAALS = 2649.4037 - EELEC = -21063.6323 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59612.3332 - Density = 0.9958 - DV/DL = -36.5877 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 224000 TIME(PS) = 468.000 TEMP(K) = 298.81 PRESS = 0.0 - Etot = -15445.9662 EKtot = 3533.0337 EPtot = -18978.9999 - BOND = 26.5269 ANGLE = 25.3189 DIHED = 11.8175 - 1-4 NB = 16.1783 1-4 EEL = -644.6129 VDWAALS = 2649.4037 - EELEC = -21063.6323 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59612.3332 - Density = 0.9970 - DV/DL = -36.5877 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 255.02 - SC_Etot= 5.3212 SC_EKtot= 5.3212 SC_EPtot = 0.0000 - SC_BOND= 3.5016 SC_ANGLE= 4.3110 SC_DIHED = 4.6476 - SC_14NB= 0.4056 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 225000 TIME(PS) = 470.000 TEMP(K) = 296.56 PRESS = 0.0 - Etot = -15489.9437 EKtot = 3500.3145 EPtot = -18990.2581 - BOND = 22.6113 ANGLE = 26.5019 DIHED = 13.2532 - 1-4 NB = 13.5971 1-4 EEL = -638.8669 VDWAALS = 2710.3042 - EELEC = -21137.6589 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59677.2817 - Density = 0.9947 - DV/DL = -37.4178 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 225000 TIME(PS) = 470.000 TEMP(K) = 296.27 PRESS = 0.0 - Etot = -15487.1678 EKtot = 3503.0903 EPtot = -18990.2581 - BOND = 22.6113 ANGLE = 26.5019 DIHED = 13.2532 - 1-4 NB = 13.5971 1-4 EEL = -638.8669 VDWAALS = 2710.3042 - EELEC = -21137.6589 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59677.2817 - Density = 0.9959 - DV/DL = -37.4178 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 169.15 - SC_Etot= 3.5295 SC_EKtot= 3.5295 SC_EPtot = 0.0000 - SC_BOND= 1.7683 SC_ANGLE= 1.8174 SC_DIHED = 7.2155 - SC_14NB= 0.8639 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 226000 TIME(PS) = 472.000 TEMP(K) = 301.04 PRESS = 0.0 - Etot = -15489.7562 EKtot = 3553.0989 EPtot = -19042.8550 - BOND = 30.3827 ANGLE = 17.3543 DIHED = 16.1313 - 1-4 NB = 17.5476 1-4 EEL = -650.5452 VDWAALS = 2863.2625 - EELEC = -21336.9882 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59595.0456 - Density = 0.9961 - DV/DL = -41.6248 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 226000 TIME(PS) = 472.000 TEMP(K) = 301.18 PRESS = 0.0 - Etot = -15481.7674 EKtot = 3561.0876 EPtot = -19042.8550 - BOND = 30.3827 ANGLE = 17.3543 DIHED = 16.1313 - 1-4 NB = 17.5476 1-4 EEL = -650.5452 VDWAALS = 2863.2625 - EELEC = -21336.9882 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59595.0456 - Density = 0.9973 - DV/DL = -41.6248 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 468.88 - SC_Etot= 9.7834 SC_EKtot= 9.7834 SC_EPtot = 0.0000 - SC_BOND= 1.4404 SC_ANGLE= 0.9580 SC_DIHED = 5.7824 - SC_14NB= 0.4766 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 227000 TIME(PS) = 474.000 TEMP(K) = 305.75 PRESS = 0.0 - Etot = -15494.8586 EKtot = 3608.7136 EPtot = -19103.5722 - BOND = 19.9220 ANGLE = 15.2656 DIHED = 14.3323 - 1-4 NB = 15.7400 1-4 EEL = -647.1096 VDWAALS = 2752.7063 - EELEC = -21274.4288 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59658.6183 - Density = 0.9950 - DV/DL = -36.7847 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 227000 TIME(PS) = 474.000 TEMP(K) = 305.66 PRESS = 0.0 - Etot = -15489.4609 EKtot = 3614.1113 EPtot = -19103.5722 - BOND = 19.9220 ANGLE = 15.2656 DIHED = 14.3323 - 1-4 NB = 15.7400 1-4 EEL = -647.1096 VDWAALS = 2752.7063 - EELEC = -21274.4288 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59658.6183 - Density = 0.9962 - DV/DL = -36.7847 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 328.26 - SC_Etot= 6.8493 SC_EKtot= 6.8493 SC_EPtot = 0.0000 - SC_BOND= 3.4989 SC_ANGLE= 2.8393 SC_DIHED = 7.1260 - SC_14NB= 0.5310 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 228000 TIME(PS) = 476.000 TEMP(K) = 294.21 PRESS = 0.0 - Etot = -15525.3817 EKtot = 3472.5679 EPtot = -18997.9496 - BOND = 25.4247 ANGLE = 17.3504 DIHED = 18.9381 - 1-4 NB = 16.1871 1-4 EEL = -642.1173 VDWAALS = 2807.2762 - EELEC = -21241.0088 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60259.1457 - Density = 0.9851 - DV/DL = -49.5990 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 228000 TIME(PS) = 476.000 TEMP(K) = 294.26 PRESS = 0.0 - Etot = -15518.6957 EKtot = 3479.2539 EPtot = -18997.9496 - BOND = 25.4247 ANGLE = 17.3504 DIHED = 18.9381 - 1-4 NB = 16.1871 1-4 EEL = -642.1173 VDWAALS = 2807.2762 - EELEC = -21241.0088 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60259.1457 - Density = 0.9863 - DV/DL = -49.5990 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 347.44 - SC_Etot= 7.2495 SC_EKtot= 7.2495 SC_EPtot = 0.0000 - SC_BOND= 1.9828 SC_ANGLE= 1.5768 SC_DIHED = 8.1510 - SC_14NB= 0.6575 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 229000 TIME(PS) = 478.000 TEMP(K) = 304.03 PRESS = 0.0 - Etot = -15410.4888 EKtot = 3588.4695 EPtot = -18998.9583 - BOND = 22.4094 ANGLE = 23.8961 DIHED = 16.2644 - 1-4 NB = 15.4451 1-4 EEL = -639.3711 VDWAALS = 2757.8339 - EELEC = -21195.4362 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60259.1457 - Density = 0.9851 - DV/DL = -33.6910 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 229000 TIME(PS) = 478.000 TEMP(K) = 303.88 PRESS = 0.0 - Etot = -15405.8983 EKtot = 3593.0601 EPtot = -18998.9583 - BOND = 22.4094 ANGLE = 23.8961 DIHED = 16.2644 - 1-4 NB = 15.4451 1-4 EEL = -639.3711 VDWAALS = 2757.8339 - EELEC = -21195.4362 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60259.1457 - Density = 0.9863 - DV/DL = -33.6910 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 256.05 - SC_Etot= 5.3425 SC_EKtot= 5.3425 SC_EPtot = 0.0000 - SC_BOND= 6.5208 SC_ANGLE= 5.3260 SC_DIHED = 5.6453 - SC_14NB= 1.1929 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 230000 TIME(PS) = 480.000 TEMP(K) = 302.41 PRESS = 0.0 - Etot = -15542.7347 EKtot = 3569.3091 EPtot = -19112.0437 - BOND = 18.2721 ANGLE = 22.7340 DIHED = 12.8360 - 1-4 NB = 14.9140 1-4 EEL = -643.0485 VDWAALS = 2748.2851 - EELEC = -21286.0364 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60025.4944 - Density = 0.9889 - DV/DL = -32.5948 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 230000 TIME(PS) = 480.000 TEMP(K) = 302.27 PRESS = 0.0 - Etot = -15538.0501 EKtot = 3573.9937 EPtot = -19112.0437 - BOND = 18.2721 ANGLE = 22.7340 DIHED = 12.8360 - 1-4 NB = 14.9140 1-4 EEL = -643.0485 VDWAALS = 2748.2851 - EELEC = -21286.0364 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60025.4944 - Density = 0.9901 - DV/DL = -32.5948 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 264.29 - SC_Etot= 5.5145 SC_EKtot= 5.5145 SC_EPtot = 0.0000 - SC_BOND= 3.0578 SC_ANGLE= 3.7984 SC_DIHED = 4.7069 - SC_14NB= 0.3059 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 231000 TIME(PS) = 482.000 TEMP(K) = 301.48 PRESS = 0.0 - Etot = -15570.2706 EKtot = 3558.3052 EPtot = -19128.5758 - BOND = 18.1520 ANGLE = 12.8170 DIHED = 17.7096 - 1-4 NB = 14.3998 1-4 EEL = -628.5819 VDWAALS = 2832.2506 - EELEC = -21395.3228 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60317.8278 - Density = 0.9841 - DV/DL = -22.4752 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 231000 TIME(PS) = 482.000 TEMP(K) = 301.60 PRESS = 0.0 - Etot = -15562.5299 EKtot = 3566.0459 EPtot = -19128.5758 - BOND = 18.1520 ANGLE = 12.8170 DIHED = 17.7096 - 1-4 NB = 14.3998 1-4 EEL = -628.5819 VDWAALS = 2832.2506 - EELEC = -21395.3228 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60317.8278 - Density = 0.9853 - DV/DL = -22.4752 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 388.81 - SC_Etot= 8.1128 SC_EKtot= 8.1128 SC_EPtot = 0.0000 - SC_BOND= 4.4778 SC_ANGLE= 4.1956 SC_DIHED = 3.4531 - SC_14NB= 0.1803 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 232000 TIME(PS) = 484.000 TEMP(K) = 304.16 PRESS = 0.0 - Etot = -15366.8646 EKtot = 3589.9614 EPtot = -18956.8260 - BOND = 20.2059 ANGLE = 24.7993 DIHED = 15.4217 - 1-4 NB = 16.4119 1-4 EEL = -637.6364 VDWAALS = 2710.5361 - EELEC = -21106.5647 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60950.8229 - Density = 0.9739 - DV/DL = -25.8142 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 232000 TIME(PS) = 484.000 TEMP(K) = 304.09 PRESS = 0.0 - Etot = -15361.3343 EKtot = 3595.4917 EPtot = -18956.8260 - BOND = 20.2059 ANGLE = 24.7993 DIHED = 15.4217 - 1-4 NB = 16.4119 1-4 EEL = -637.6364 VDWAALS = 2710.5361 - EELEC = -21106.5647 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60950.8229 - Density = 0.9751 - DV/DL = -25.8142 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 281.09 - SC_Etot= 5.8651 SC_EKtot= 5.8651 SC_EPtot = 0.0000 - SC_BOND= 1.6106 SC_ANGLE= 3.6804 SC_DIHED = 5.0463 - SC_14NB= 0.5036 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 233000 TIME(PS) = 486.000 TEMP(K) = 296.96 PRESS = 0.0 - Etot = -15530.2712 EKtot = 3504.9521 EPtot = -19035.2234 - BOND = 18.2888 ANGLE = 24.8469 DIHED = 17.2760 - 1-4 NB = 14.0059 1-4 EEL = -634.8795 VDWAALS = 2786.0988 - EELEC = -21260.8603 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59702.9416 - Density = 0.9943 - DV/DL = -26.4243 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 233000 TIME(PS) = 486.000 TEMP(K) = 296.85 PRESS = 0.0 - Etot = -15525.3620 EKtot = 3509.8613 EPtot = -19035.2234 - BOND = 18.2888 ANGLE = 24.8469 DIHED = 17.2760 - 1-4 NB = 14.0059 1-4 EEL = -634.8795 VDWAALS = 2786.0988 - EELEC = -21260.8603 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59702.9416 - Density = 0.9955 - DV/DL = -26.4243 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 270.41 - SC_Etot= 5.6422 SC_EKtot= 5.6422 SC_EPtot = 0.0000 - SC_BOND= 5.0430 SC_ANGLE= 3.5445 SC_DIHED = 3.1196 - SC_14NB= 0.3384 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 234000 TIME(PS) = 488.000 TEMP(K) = 291.54 PRESS = 0.0 - Etot = -15632.9018 EKtot = 3441.0208 EPtot = -19073.9225 - BOND = 27.8352 ANGLE = 17.0382 DIHED = 20.9803 - 1-4 NB = 14.3766 1-4 EEL = -635.0527 VDWAALS = 2769.0272 - EELEC = -21288.1273 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59853.8134 - Density = 0.9917 - DV/DL = -35.9492 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 234000 TIME(PS) = 488.000 TEMP(K) = 291.52 PRESS = 0.0 - Etot = -15627.0934 EKtot = 3446.8291 EPtot = -19073.9225 - BOND = 27.8352 ANGLE = 17.0382 DIHED = 20.9803 - 1-4 NB = 14.3766 1-4 EEL = -635.0527 VDWAALS = 2769.0272 - EELEC = -21288.1273 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59853.8134 - Density = 0.9930 - DV/DL = -35.9492 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 300.24 - SC_Etot= 6.2647 SC_EKtot= 6.2647 SC_EPtot = 0.0000 - SC_BOND= 3.7232 SC_ANGLE= 5.1671 SC_DIHED = 3.1503 - SC_14NB= 0.3939 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 235000 TIME(PS) = 490.000 TEMP(K) = 299.45 PRESS = 0.0 - Etot = -15409.8024 EKtot = 3534.4158 EPtot = -18944.2182 - BOND = 36.3933 ANGLE = 20.6084 DIHED = 22.6672 - 1-4 NB = 11.8652 1-4 EEL = -635.2652 VDWAALS = 2745.8134 - EELEC = -21146.3005 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60442.9677 - Density = 0.9821 - DV/DL = -39.1885 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 235000 TIME(PS) = 490.000 TEMP(K) = 299.82 PRESS = 0.0 - Etot = -15399.2328 EKtot = 3544.9854 EPtot = -18944.2182 - BOND = 36.3933 ANGLE = 20.6084 DIHED = 22.6672 - 1-4 NB = 11.8652 1-4 EEL = -635.2652 VDWAALS = 2745.8134 - EELEC = -21146.3005 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60442.9677 - Density = 0.9833 - DV/DL = -39.1885 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 516.85 - SC_Etot= 10.7843 SC_EKtot= 10.7843 SC_EPtot = 0.0000 - SC_BOND= 4.3927 SC_ANGLE= 3.8804 SC_DIHED = 5.3160 - SC_14NB= 0.5793 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 236000 TIME(PS) = 492.000 TEMP(K) = 303.42 PRESS = 0.0 - Etot = -15436.9096 EKtot = 3581.2957 EPtot = -19018.2052 - BOND = 23.5730 ANGLE = 28.8171 DIHED = 16.3065 - 1-4 NB = 14.8233 1-4 EEL = -637.4338 VDWAALS = 2770.9460 - EELEC = -21235.2375 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60395.6054 - Density = 0.9828 - DV/DL = -35.3714 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 236000 TIME(PS) = 492.000 TEMP(K) = 303.65 PRESS = 0.0 - Etot = -15427.8607 EKtot = 3590.3445 EPtot = -19018.2052 - BOND = 23.5730 ANGLE = 28.8171 DIHED = 16.3065 - 1-4 NB = 14.8233 1-4 EEL = -637.4338 VDWAALS = 2770.9460 - EELEC = -21235.2375 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60395.6054 - Density = 0.9841 - DV/DL = -35.3714 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 448.23 - SC_Etot= 9.3525 SC_EKtot= 9.3525 SC_EPtot = 0.0000 - SC_BOND= 3.7204 SC_ANGLE= 1.4440 SC_DIHED = 5.3145 - SC_14NB= 0.9694 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 237000 TIME(PS) = 494.000 TEMP(K) = 298.77 PRESS = 0.0 - Etot = -15394.6861 EKtot = 3526.3428 EPtot = -18921.0289 - BOND = 14.4313 ANGLE = 19.1667 DIHED = 14.0231 - 1-4 NB = 16.4670 1-4 EEL = -639.0637 VDWAALS = 2706.8909 - EELEC = -21052.9441 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60278.4817 - Density = 0.9848 - DV/DL = -32.9916 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 237000 TIME(PS) = 494.000 TEMP(K) = 298.95 PRESS = 0.0 - Etot = -15386.2916 EKtot = 3534.7373 EPtot = -18921.0289 - BOND = 14.4313 ANGLE = 19.1667 DIHED = 14.0231 - 1-4 NB = 16.4670 1-4 EEL = -639.0637 VDWAALS = 2706.8909 - EELEC = -21052.9441 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60278.4817 - Density = 0.9860 - DV/DL = -32.9916 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 456.59 - SC_Etot= 9.5269 SC_EKtot= 9.5269 SC_EPtot = 0.0000 - SC_BOND= 2.7847 SC_ANGLE= 4.6495 SC_DIHED = 6.2553 - SC_14NB= 0.4435 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 238000 TIME(PS) = 496.000 TEMP(K) = 296.56 PRESS = 0.0 - Etot = -15532.5049 EKtot = 3500.3315 EPtot = -19032.8364 - BOND = 24.0187 ANGLE = 17.1414 DIHED = 14.8330 - 1-4 NB = 13.5666 1-4 EEL = -636.2197 VDWAALS = 2810.5452 - EELEC = -21276.7217 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59842.3090 - Density = 0.9919 - DV/DL = -30.5985 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 238000 TIME(PS) = 496.000 TEMP(K) = 296.40 PRESS = 0.0 - Etot = -15528.2427 EKtot = 3504.5938 EPtot = -19032.8364 - BOND = 24.0187 ANGLE = 17.1414 DIHED = 14.8330 - 1-4 NB = 13.5666 1-4 EEL = -636.2197 VDWAALS = 2810.5452 - EELEC = -21276.7217 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59842.3090 - Density = 0.9932 - DV/DL = -30.5985 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 263.46 - SC_Etot= 5.4972 SC_EKtot= 5.4972 SC_EPtot = 0.0000 - SC_BOND= 2.1980 SC_ANGLE= 5.4578 SC_DIHED = 5.3054 - SC_14NB= 0.9420 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 239000 TIME(PS) = 498.000 TEMP(K) = 299.04 PRESS = 0.0 - Etot = -15512.1523 EKtot = 3529.5266 EPtot = -19041.6789 - BOND = 26.4579 ANGLE = 20.4207 DIHED = 17.7551 - 1-4 NB = 17.0351 1-4 EEL = -639.0491 VDWAALS = 2821.8104 - EELEC = -21306.1090 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60317.7802 - Density = 0.9841 - DV/DL = -36.2332 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 239000 TIME(PS) = 498.000 TEMP(K) = 299.37 PRESS = 0.0 - Etot = -15502.0449 EKtot = 3539.6340 EPtot = -19041.6789 - BOND = 26.4579 ANGLE = 20.4207 DIHED = 17.7551 - 1-4 NB = 17.0351 1-4 EEL = -639.0491 VDWAALS = 2821.8104 - EELEC = -21306.1090 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60317.7802 - Density = 0.9853 - DV/DL = -36.2332 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 499.28 - SC_Etot= 10.4178 SC_EKtot= 10.4178 SC_EPtot = 0.0000 - SC_BOND= 2.9678 SC_ANGLE= 4.5915 SC_DIHED = 3.6154 - SC_14NB= 0.3958 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 240000 TIME(PS) = 500.000 TEMP(K) = 287.71 PRESS = 0.0 - Etot = -15569.1550 EKtot = 3395.7922 EPtot = -18964.9472 - BOND = 24.0957 ANGLE = 19.4704 DIHED = 23.7135 - 1-4 NB = 14.5690 1-4 EEL = -629.6422 VDWAALS = 2791.2514 - EELEC = -21208.4050 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60454.5313 - Density = 0.9819 - DV/DL = -18.1618 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 240000 TIME(PS) = 500.000 TEMP(K) = 287.76 PRESS = 0.0 - Etot = -15562.5719 EKtot = 3402.3752 EPtot = -18964.9472 - BOND = 24.0957 ANGLE = 19.4704 DIHED = 23.7135 - 1-4 NB = 14.5690 1-4 EEL = -629.6422 VDWAALS = 2791.2514 - EELEC = -21208.4050 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60454.5313 - Density = 0.9831 - DV/DL = -18.1618 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 351.26 - SC_Etot= 7.3292 SC_EKtot= 7.3292 SC_EPtot = 0.0000 - SC_BOND= 2.7181 SC_ANGLE= 2.4018 SC_DIHED = 4.6337 - SC_14NB= 0.5215 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 241000 TIME(PS) = 502.000 TEMP(K) = 300.41 PRESS = 0.0 - Etot = -15425.3577 EKtot = 3545.7173 EPtot = -18971.0750 - BOND = 20.3219 ANGLE = 17.4632 DIHED = 13.4745 - 1-4 NB = 13.8763 1-4 EEL = -635.1701 VDWAALS = 2795.8918 - EELEC = -21196.9325 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60351.1729 - Density = 0.9836 - DV/DL = -45.8240 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 241000 TIME(PS) = 502.000 TEMP(K) = 300.23 PRESS = 0.0 - Etot = -15421.1976 EKtot = 3549.8774 EPtot = -18971.0750 - BOND = 20.3219 ANGLE = 17.4632 DIHED = 13.4745 - 1-4 NB = 13.8763 1-4 EEL = -635.1701 VDWAALS = 2795.8918 - EELEC = -21196.9325 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60351.1729 - Density = 0.9848 - DV/DL = -45.8240 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 254.16 - SC_Etot= 5.3031 SC_EKtot= 5.3031 SC_EPtot = 0.0000 - SC_BOND= 2.4208 SC_ANGLE= 3.0725 SC_DIHED = 7.8562 - SC_14NB= 0.3685 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 242000 TIME(PS) = 504.000 TEMP(K) = 299.19 PRESS = 0.0 - Etot = -15397.3595 EKtot = 3531.3706 EPtot = -18928.7301 - BOND = 23.9215 ANGLE = 14.2574 DIHED = 19.3569 - 1-4 NB = 15.3263 1-4 EEL = -637.2113 VDWAALS = 2836.6115 - EELEC = -21200.9924 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59858.1409 - Density = 0.9917 - DV/DL = -24.2746 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 242000 TIME(PS) = 504.000 TEMP(K) = 299.14 PRESS = 0.0 - Etot = -15391.8195 EKtot = 3536.9106 EPtot = -18928.7301 - BOND = 23.9215 ANGLE = 14.2574 DIHED = 19.3569 - 1-4 NB = 15.3263 1-4 EEL = -637.2113 VDWAALS = 2836.6115 - EELEC = -21200.9924 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59858.1409 - Density = 0.9929 - DV/DL = -24.2746 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 307.61 - SC_Etot= 6.4185 SC_EKtot= 6.4185 SC_EPtot = 0.0000 - SC_BOND= 1.2889 SC_ANGLE= 3.8054 SC_DIHED = 3.9456 - SC_14NB= 0.5345 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 243000 TIME(PS) = 506.000 TEMP(K) = 299.46 PRESS = 0.0 - Etot = -15432.1172 EKtot = 3534.5330 EPtot = -18966.6501 - BOND = 25.3254 ANGLE = 20.1966 DIHED = 16.8410 - 1-4 NB = 18.2042 1-4 EEL = -643.5679 VDWAALS = 2840.8993 - EELEC = -21244.5485 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59636.6526 - Density = 0.9954 - DV/DL = -32.4481 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 243000 TIME(PS) = 506.000 TEMP(K) = 299.53 PRESS = 0.0 - Etot = -15425.0991 EKtot = 3541.5510 EPtot = -18966.6501 - BOND = 25.3254 ANGLE = 20.1966 DIHED = 16.8410 - 1-4 NB = 18.2042 1-4 EEL = -643.5679 VDWAALS = 2840.8993 - EELEC = -21244.5485 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59636.6526 - Density = 0.9966 - DV/DL = -32.4481 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 360.25 - SC_Etot= 7.5168 SC_EKtot= 7.5168 SC_EPtot = 0.0000 - SC_BOND= 3.1864 SC_ANGLE= 2.5580 SC_DIHED = 4.6978 - SC_14NB= 0.7041 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 244000 TIME(PS) = 508.000 TEMP(K) = 294.82 PRESS = 0.0 - Etot = -15436.2842 EKtot = 3479.7175 EPtot = -18916.0017 - BOND = 23.5745 ANGLE = 21.7164 DIHED = 22.7359 - 1-4 NB = 18.8696 1-4 EEL = -648.9688 VDWAALS = 2858.2777 - EELEC = -21212.2070 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60242.4020 - Density = 0.9853 - DV/DL = -41.2873 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 244000 TIME(PS) = 508.000 TEMP(K) = 294.70 PRESS = 0.0 - Etot = -15431.5142 EKtot = 3484.4875 EPtot = -18916.0017 - BOND = 23.5745 ANGLE = 21.7164 DIHED = 22.7359 - 1-4 NB = 18.8696 1-4 EEL = -648.9688 VDWAALS = 2858.2777 - EELEC = -21212.2070 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60242.4020 - Density = 0.9866 - DV/DL = -41.2873 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 260.26 - SC_Etot= 5.4304 SC_EKtot= 5.4304 SC_EPtot = 0.0000 - SC_BOND= 2.5063 SC_ANGLE= 3.7597 SC_DIHED = 7.0561 - SC_14NB= 0.8817 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 245000 TIME(PS) = 510.000 TEMP(K) = 299.78 PRESS = 0.0 - Etot = -15492.1709 EKtot = 3538.3142 EPtot = -19030.4851 - BOND = 23.1881 ANGLE = 22.4678 DIHED = 15.0622 - 1-4 NB = 17.8591 1-4 EEL = -642.5077 VDWAALS = 2787.9428 - EELEC = -21254.4974 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60002.6210 - Density = 0.9893 - DV/DL = -43.8322 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 245000 TIME(PS) = 510.000 TEMP(K) = 299.91 PRESS = 0.0 - Etot = -15484.4536 EKtot = 3546.0315 EPtot = -19030.4851 - BOND = 23.1881 ANGLE = 22.4678 DIHED = 15.0622 - 1-4 NB = 17.8591 1-4 EEL = -642.5077 VDWAALS = 2787.9428 - EELEC = -21254.4974 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60002.6210 - Density = 0.9905 - DV/DL = -43.8322 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 384.09 - SC_Etot= 8.0142 SC_EKtot= 8.0142 SC_EPtot = 0.0000 - SC_BOND= 2.1624 SC_ANGLE= 3.3823 SC_DIHED = 5.4557 - SC_14NB= 0.6696 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 246000 TIME(PS) = 512.000 TEMP(K) = 300.42 PRESS = 0.0 - Etot = -15484.4667 EKtot = 3545.7920 EPtot = -19030.2587 - BOND = 28.8032 ANGLE = 23.0902 DIHED = 16.2504 - 1-4 NB = 17.2321 1-4 EEL = -640.1210 VDWAALS = 2795.6025 - EELEC = -21271.1160 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60205.7304 - Density = 0.9859 - DV/DL = -36.5633 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 246000 TIME(PS) = 512.000 TEMP(K) = 300.26 PRESS = 0.0 - Etot = -15480.0467 EKtot = 3550.2119 EPtot = -19030.2587 - BOND = 28.8032 ANGLE = 23.0902 DIHED = 16.2504 - 1-4 NB = 17.2321 1-4 EEL = -640.1210 VDWAALS = 2795.6025 - EELEC = -21271.1160 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60205.7304 - Density = 0.9872 - DV/DL = -36.5633 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 244.41 - SC_Etot= 5.0997 SC_EKtot= 5.0997 SC_EPtot = 0.0000 - SC_BOND= 5.5362 SC_ANGLE= 2.9347 SC_DIHED = 4.1283 - SC_14NB= 0.4542 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 247000 TIME(PS) = 514.000 TEMP(K) = 301.62 PRESS = 0.0 - Etot = -15392.6207 EKtot = 3559.9443 EPtot = -18952.5650 - BOND = 28.9533 ANGLE = 20.5286 DIHED = 15.8477 - 1-4 NB = 14.2129 1-4 EEL = -631.9594 VDWAALS = 2804.9528 - EELEC = -21205.1009 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60515.6595 - Density = 0.9809 - DV/DL = -33.8198 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 247000 TIME(PS) = 514.000 TEMP(K) = 301.44 PRESS = 0.0 - Etot = -15388.3480 EKtot = 3564.2170 EPtot = -18952.5650 - BOND = 28.9533 ANGLE = 20.5286 DIHED = 15.8477 - 1-4 NB = 14.2129 1-4 EEL = -631.9594 VDWAALS = 2804.9528 - EELEC = -21205.1009 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60515.6595 - Density = 0.9821 - DV/DL = -33.8198 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 215.98 - SC_Etot= 4.5065 SC_EKtot= 4.5065 SC_EPtot = 0.0000 - SC_BOND= 2.5490 SC_ANGLE= 2.9191 SC_DIHED = 6.5459 - SC_14NB= 0.5971 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 248000 TIME(PS) = 516.000 TEMP(K) = 303.97 PRESS = 0.0 - Etot = -15400.5906 EKtot = 3587.6885 EPtot = -18988.2791 - BOND = 20.9105 ANGLE = 20.8618 DIHED = 24.2400 - 1-4 NB = 14.8559 1-4 EEL = -638.9073 VDWAALS = 2755.9072 - EELEC = -21186.1471 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60789.8013 - Density = 0.9765 - DV/DL = -39.1260 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 248000 TIME(PS) = 516.000 TEMP(K) = 303.76 PRESS = 0.0 - Etot = -15396.6522 EKtot = 3591.6270 EPtot = -18988.2791 - BOND = 20.9105 ANGLE = 20.8618 DIHED = 24.2400 - 1-4 NB = 14.8559 1-4 EEL = -638.9073 VDWAALS = 2755.9072 - EELEC = -21186.1471 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60789.8013 - Density = 0.9777 - DV/DL = -39.1260 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 203.52 - SC_Etot= 4.2465 SC_EKtot= 4.2465 SC_EPtot = 0.0000 - SC_BOND= 2.1915 SC_ANGLE= 2.7466 SC_DIHED = 5.5904 - SC_14NB= 0.2275 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 249000 TIME(PS) = 518.000 TEMP(K) = 301.21 PRESS = 0.0 - Etot = -15443.4517 EKtot = 3555.1221 EPtot = -18998.5738 - BOND = 21.8272 ANGLE = 24.7703 DIHED = 16.5067 - 1-4 NB = 15.4660 1-4 EEL = -648.0204 VDWAALS = 2845.4202 - EELEC = -21274.5439 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60247.6342 - Density = 0.9853 - DV/DL = -29.8209 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 249000 TIME(PS) = 518.000 TEMP(K) = 301.04 PRESS = 0.0 - Etot = -15439.1055 EKtot = 3559.4683 EPtot = -18998.5738 - BOND = 21.8272 ANGLE = 24.7703 DIHED = 16.5067 - 1-4 NB = 15.4660 1-4 EEL = -648.0204 VDWAALS = 2845.4202 - EELEC = -21274.5439 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60247.6342 - Density = 0.9865 - DV/DL = -29.8209 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 251.68 - SC_Etot= 5.2513 SC_EKtot= 5.2513 SC_EPtot = 0.0000 - SC_BOND= 4.3447 SC_ANGLE= 4.7196 SC_DIHED = 5.1115 - SC_14NB= 1.1059 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 297.42 PRESS = 0.0 - Etot = -15494.1919 EKtot = 3510.4395 EPtot = -19004.6313 - BOND = 25.9029 ANGLE = 29.8481 DIHED = 19.0208 - 1-4 NB = 13.2877 1-4 EEL = -641.3170 VDWAALS = 2801.6741 - EELEC = -21253.0479 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60644.1817 - Density = 0.9788 - DV/DL = -39.8660 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 297.39 PRESS = 0.0 - Etot = -15488.3393 EKtot = 3516.2920 EPtot = -19004.6313 - BOND = 25.9029 ANGLE = 29.8481 DIHED = 19.0208 - 1-4 NB = 13.2877 1-4 EEL = -641.3170 VDWAALS = 2801.6741 - EELEC = -21253.0479 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60644.1817 - Density = 0.9800 - DV/DL = -39.8660 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 289.52 - SC_Etot= 6.0410 SC_EKtot= 6.0410 SC_EPtot = 0.0000 - SC_BOND= 5.9250 SC_ANGLE= 3.3118 SC_DIHED = 7.6492 - SC_14NB= 0.9059 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 298.63 PRESS = 0.0 - Etot = -15484.9956 EKtot = 3524.6865 EPtot = -19009.6821 - BOND = 23.1303 ANGLE = 20.3065 DIHED = 17.5106 - 1-4 NB = 15.2699 1-4 EEL = -639.8130 VDWAALS = 2775.3751 - EELEC = -21221.4615 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60162.1966 - Density = 0.9867 - DV/DL = -31.9512 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.83 PRESS = 0.0 - Etot = 77.0884 EKtot = 45.2574 EPtot = 64.1595 - BOND = 3.9596 ANGLE = 3.6975 DIHED = 3.4233 - 1-4 NB = 1.4485 1-4 EEL = 4.3168 VDWAALS = 67.8083 - EELEC = 104.1177 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 359.3976 - Density = 0.0059 - DV/DL = 7.6661 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 298.57 PRESS = 0.0 - Etot = -15479.4523 EKtot = 3530.2298 EPtot = -19009.6821 - BOND = 23.1303 ANGLE = 20.3065 DIHED = 17.5106 - 1-4 NB = 15.2699 1-4 EEL = -639.8130 VDWAALS = 2775.3751 - EELEC = -21221.4615 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60162.1966 - Density = 0.9879 - DV/DL = -31.9512 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 301.21 - SC_Etot= 17.8971 SC_EKtot= 6.2848 SC_EPtot = 11.6123 - SC_BOND= 2.8511 SC_ANGLE= 3.3751 SC_DIHED = 4.8947 - SC_14NB= 0.6077 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.83 PRESS = 0.0 - Etot = 77.1560 EKtot = 45.3168 EPtot = 64.1595 - BOND = 3.9596 ANGLE = 3.6975 DIHED = 3.4233 - 1-4 NB = 1.4485 1-4 EEL = 4.3168 VDWAALS = 67.8083 - EELEC = 104.1177 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 359.3976 - Density = 0.0059 - DV/DL = 7.6661 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 93.24 - SC_Etot= 3.2383 SC_EKtot= 1.9454 SC_EPtot = 2.6073 - SC_BOND= 1.5057 SC_ANGLE= 1.4671 SC_DIHED = 1.3311 - SC_14NB= 0.2885 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.83 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -31.6291 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3353 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -31.6291 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 251000 TIME(PS) = 522.000 TEMP(K) = 301.01 PRESS = 0.0 - Etot = -15430.2223 EKtot = 3552.8403 EPtot = -18983.0626 - BOND = 25.8726 ANGLE = 20.1831 DIHED = 18.4975 - 1-4 NB = 12.6736 1-4 EEL = -636.2667 VDWAALS = 2634.1277 - EELEC = -21058.1504 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60630.7145 - Density = 0.9790 - DV/DL = -42.6184 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 251000 TIME(PS) = 522.000 TEMP(K) = 301.17 PRESS = 0.0 - Etot = -15422.1097 EKtot = 3560.9529 EPtot = -18983.0626 - BOND = 25.8726 ANGLE = 20.1831 DIHED = 18.4975 - 1-4 NB = 12.6736 1-4 EEL = -636.2667 VDWAALS = 2634.1277 - EELEC = -21058.1504 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60630.7145 - Density = 0.9802 - DV/DL = -42.6184 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 398.74 - SC_Etot= 8.3199 SC_EKtot= 8.3199 SC_EPtot = 0.0000 - SC_BOND= 2.6095 SC_ANGLE= 3.6122 SC_DIHED = 4.8179 - SC_14NB= 0.5993 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 252000 TIME(PS) = 524.000 TEMP(K) = 300.72 PRESS = 0.0 - Etot = -15429.8196 EKtot = 3549.3796 EPtot = -18979.1992 - BOND = 21.9452 ANGLE = 14.7901 DIHED = 22.6615 - 1-4 NB = 16.1092 1-4 EEL = -637.6281 VDWAALS = 2831.5558 - EELEC = -21248.6329 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60655.0090 - Density = 0.9786 - DV/DL = -33.1686 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 252000 TIME(PS) = 524.000 TEMP(K) = 300.33 PRESS = 0.0 - Etot = -15428.1992 EKtot = 3551.0000 EPtot = -18979.1992 - BOND = 21.9452 ANGLE = 14.7901 DIHED = 22.6615 - 1-4 NB = 16.1092 1-4 EEL = -637.6281 VDWAALS = 2831.5558 - EELEC = -21248.6329 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60655.0090 - Density = 0.9799 - DV/DL = -33.1686 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 155.66 - SC_Etot= 3.2479 SC_EKtot= 3.2479 SC_EPtot = 0.0000 - SC_BOND= 2.9347 SC_ANGLE= 4.3069 SC_DIHED = 3.5381 - SC_14NB= 1.2053 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 253000 TIME(PS) = 526.000 TEMP(K) = 301.60 PRESS = 0.0 - Etot = -15360.2145 EKtot = 3559.7583 EPtot = -18919.9728 - BOND = 21.5431 ANGLE = 16.7079 DIHED = 21.5327 - 1-4 NB = 17.6749 1-4 EEL = -645.3832 VDWAALS = 2751.9269 - EELEC = -21103.9750 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60484.4753 - Density = 0.9814 - DV/DL = -29.5072 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 253000 TIME(PS) = 526.000 TEMP(K) = 301.35 PRESS = 0.0 - Etot = -15356.8917 EKtot = 3563.0811 EPtot = -18919.9728 - BOND = 21.5431 ANGLE = 16.7079 DIHED = 21.5327 - 1-4 NB = 17.6749 1-4 EEL = -645.3832 VDWAALS = 2751.9269 - EELEC = -21103.9750 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60484.4753 - Density = 0.9826 - DV/DL = -29.5072 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 189.68 - SC_Etot= 3.9579 SC_EKtot= 3.9579 SC_EPtot = 0.0000 - SC_BOND= 1.4971 SC_ANGLE= 6.7918 SC_DIHED = 3.9808 - SC_14NB= 0.3558 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 254000 TIME(PS) = 528.000 TEMP(K) = 294.53 PRESS = 0.0 - Etot = -15576.6083 EKtot = 3476.3306 EPtot = -19052.9388 - BOND = 30.6681 ANGLE = 19.4737 DIHED = 20.3727 - 1-4 NB = 13.1192 1-4 EEL = -644.2697 VDWAALS = 2816.2804 - EELEC = -21308.5833 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.8229 - Density = 0.9884 - DV/DL = -39.4095 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 254000 TIME(PS) = 528.000 TEMP(K) = 294.67 PRESS = 0.0 - Etot = -15568.7709 EKtot = 3484.1680 EPtot = -19052.9388 - BOND = 30.6681 ANGLE = 19.4737 DIHED = 20.3727 - 1-4 NB = 13.1192 1-4 EEL = -644.2697 VDWAALS = 2816.2804 - EELEC = -21308.5833 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.8229 - Density = 0.9896 - DV/DL = -39.4095 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 387.57 - SC_Etot= 8.0869 SC_EKtot= 8.0869 SC_EPtot = 0.0000 - SC_BOND= 1.7621 SC_ANGLE= 4.9498 SC_DIHED = 9.0079 - SC_14NB= 0.7477 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 255000 TIME(PS) = 530.000 TEMP(K) = 296.43 PRESS = 0.0 - Etot = -15553.5132 EKtot = 3498.7449 EPtot = -19052.2580 - BOND = 19.6397 ANGLE = 19.6064 DIHED = 16.7460 - 1-4 NB = 18.7083 1-4 EEL = -641.6131 VDWAALS = 2700.6616 - EELEC = -21186.0070 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59862.1522 - Density = 0.9916 - DV/DL = -42.4981 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 255000 TIME(PS) = 530.000 TEMP(K) = 296.50 PRESS = 0.0 - Etot = -15546.5317 EKtot = 3505.7263 EPtot = -19052.2580 - BOND = 19.6397 ANGLE = 19.6064 DIHED = 16.7460 - 1-4 NB = 18.7083 1-4 EEL = -641.6131 VDWAALS = 2700.6616 - EELEC = -21186.0070 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59862.1522 - Density = 0.9928 - DV/DL = -42.4981 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 350.07 - SC_Etot= 7.3043 SC_EKtot= 7.3043 SC_EPtot = 0.0000 - SC_BOND= 3.2767 SC_ANGLE= 0.9245 SC_DIHED = 6.2232 - SC_14NB= 1.2073 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 256000 TIME(PS) = 532.000 TEMP(K) = 299.75 PRESS = 0.0 - Etot = -15405.7345 EKtot = 3537.9395 EPtot = -18943.6739 - BOND = 26.6748 ANGLE = 17.1218 DIHED = 15.8394 - 1-4 NB = 14.1799 1-4 EEL = -637.0844 VDWAALS = 2822.4377 - EELEC = -21202.8430 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60352.5638 - Density = 0.9835 - DV/DL = -27.4439 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 256000 TIME(PS) = 532.000 TEMP(K) = 299.63 PRESS = 0.0 - Etot = -15400.9166 EKtot = 3542.7573 EPtot = -18943.6739 - BOND = 26.6748 ANGLE = 17.1218 DIHED = 15.8394 - 1-4 NB = 14.1799 1-4 EEL = -637.0844 VDWAALS = 2822.4377 - EELEC = -21202.8430 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60352.5638 - Density = 0.9848 - DV/DL = -27.4439 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 237.03 - SC_Etot= 4.9458 SC_EKtot= 4.9458 SC_EPtot = 0.0000 - SC_BOND= 2.6949 SC_ANGLE= 3.6293 SC_DIHED = 5.4942 - SC_14NB= 0.6459 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 257000 TIME(PS) = 534.000 TEMP(K) = 304.32 PRESS = 0.0 - Etot = -15482.1072 EKtot = 3591.9094 EPtot = -19074.0167 - BOND = 20.1154 ANGLE = 16.2923 DIHED = 18.8093 - 1-4 NB = 16.0775 1-4 EEL = -635.0801 VDWAALS = 2743.9528 - EELEC = -21254.1838 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59891.0733 - Density = 0.9911 - DV/DL = -26.6954 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 257000 TIME(PS) = 534.000 TEMP(K) = 304.38 PRESS = 0.0 - Etot = -15475.0821 EKtot = 3598.9346 EPtot = -19074.0167 - BOND = 20.1154 ANGLE = 16.2923 DIHED = 18.8093 - 1-4 NB = 16.0775 1-4 EEL = -635.0801 VDWAALS = 2743.9528 - EELEC = -21254.1838 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59891.0733 - Density = 0.9923 - DV/DL = -26.6954 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 410.49 - SC_Etot= 8.5652 SC_EKtot= 8.5652 SC_EPtot = 0.0000 - SC_BOND= 1.5606 SC_ANGLE= 1.6947 SC_DIHED = 5.3280 - SC_14NB= 0.5230 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 258000 TIME(PS) = 536.000 TEMP(K) = 307.02 PRESS = 0.0 - Etot = -15326.1470 EKtot = 3623.7612 EPtot = -18949.9082 - BOND = 24.8830 ANGLE = 18.0178 DIHED = 15.9371 - 1-4 NB = 16.2829 1-4 EEL = -634.9577 VDWAALS = 2759.3661 - EELEC = -21149.4376 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60330.3652 - Density = 0.9839 - DV/DL = -18.7177 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 258000 TIME(PS) = 536.000 TEMP(K) = 307.03 PRESS = 0.0 - Etot = -15319.6460 EKtot = 3630.2622 EPtot = -18949.9082 - BOND = 24.8830 ANGLE = 18.0178 DIHED = 15.9371 - 1-4 NB = 16.2829 1-4 EEL = -634.9577 VDWAALS = 2759.3661 - EELEC = -21149.4376 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60330.3652 - Density = 0.9851 - DV/DL = -18.7177 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 314.23 - SC_Etot= 6.5565 SC_EKtot= 6.5565 SC_EPtot = 0.0000 - SC_BOND= 6.2246 SC_ANGLE= 1.4637 SC_DIHED = 6.6264 - SC_14NB= 0.6721 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 259000 TIME(PS) = 538.000 TEMP(K) = 298.73 PRESS = 0.0 - Etot = -15433.4258 EKtot = 3525.8369 EPtot = -18959.2627 - BOND = 17.3018 ANGLE = 24.1284 DIHED = 17.2183 - 1-4 NB = 16.1975 1-4 EEL = -637.7752 VDWAALS = 2774.9841 - EELEC = -21171.3177 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60235.2109 - Density = 0.9855 - DV/DL = -25.1292 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 259000 TIME(PS) = 538.000 TEMP(K) = 298.63 PRESS = 0.0 - Etot = -15428.3677 EKtot = 3530.8950 EPtot = -18959.2627 - BOND = 17.3018 ANGLE = 24.1284 DIHED = 17.2183 - 1-4 NB = 16.1975 1-4 EEL = -637.7752 VDWAALS = 2774.9841 - EELEC = -21171.3177 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60235.2109 - Density = 0.9867 - DV/DL = -25.1292 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 246.92 - SC_Etot= 5.1521 SC_EKtot= 5.1521 SC_EPtot = 0.0000 - SC_BOND= 1.2596 SC_ANGLE= 1.6801 SC_DIHED = 4.4759 - SC_14NB= 0.8683 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 260000 TIME(PS) = 540.000 TEMP(K) = 303.42 PRESS = 0.0 - Etot = -15562.7687 EKtot = 3581.1909 EPtot = -19143.9596 - BOND = 20.3833 ANGLE = 16.9030 DIHED = 18.8779 - 1-4 NB = 15.2091 1-4 EEL = -636.4172 VDWAALS = 2779.5026 - EELEC = -21358.4184 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60187.2287 - Density = 0.9863 - DV/DL = -31.2678 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 260000 TIME(PS) = 540.000 TEMP(K) = 303.50 PRESS = 0.0 - Etot = -15555.4128 EKtot = 3588.5469 EPtot = -19143.9596 - BOND = 20.3833 ANGLE = 16.9030 DIHED = 18.8779 - 1-4 NB = 15.2091 1-4 EEL = -636.4172 VDWAALS = 2779.5026 - EELEC = -21358.4184 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60187.2287 - Density = 0.9875 - DV/DL = -31.2678 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 382.30 - SC_Etot= 7.9770 SC_EKtot= 7.9770 SC_EPtot = 0.0000 - SC_BOND= 2.2384 SC_ANGLE= 2.0916 SC_DIHED = 5.9841 - SC_14NB= 1.6061 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 261000 TIME(PS) = 542.000 TEMP(K) = 300.40 PRESS = 0.0 - Etot = -15505.2152 EKtot = 3545.6338 EPtot = -19050.8490 - BOND = 17.2833 ANGLE = 22.6525 DIHED = 23.7280 - 1-4 NB = 13.1934 1-4 EEL = -635.5297 VDWAALS = 2848.1252 - EELEC = -21340.3017 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59821.0104 - Density = 0.9923 - DV/DL = -22.5157 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 261000 TIME(PS) = 542.000 TEMP(K) = 300.42 PRESS = 0.0 - Etot = -15498.7640 EKtot = 3552.0850 EPtot = -19050.8490 - BOND = 17.2833 ANGLE = 22.6525 DIHED = 23.7280 - 1-4 NB = 13.1934 1-4 EEL = -635.5297 VDWAALS = 2848.1252 - EELEC = -21340.3017 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59821.0104 - Density = 0.9935 - DV/DL = -22.5157 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 373.93 - SC_Etot= 7.8023 SC_EKtot= 7.8023 SC_EPtot = 0.0000 - SC_BOND= 1.7173 SC_ANGLE= 2.9072 SC_DIHED = 4.0983 - SC_14NB= 0.6279 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 262000 TIME(PS) = 544.000 TEMP(K) = 305.24 PRESS = 0.0 - Etot = -15426.8243 EKtot = 3602.7600 EPtot = -19029.5843 - BOND = 27.1241 ANGLE = 23.1628 DIHED = 22.4010 - 1-4 NB = 15.1843 1-4 EEL = -646.7384 VDWAALS = 2779.2632 - EELEC = -21249.9812 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59852.3046 - Density = 0.9918 - DV/DL = -10.1840 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 262000 TIME(PS) = 544.000 TEMP(K) = 304.93 PRESS = 0.0 - Etot = -15424.1512 EKtot = 3605.4331 EPtot = -19029.5843 - BOND = 27.1241 ANGLE = 23.1628 DIHED = 22.4010 - 1-4 NB = 15.1843 1-4 EEL = -646.7384 VDWAALS = 2779.2632 - EELEC = -21249.9812 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59852.3046 - Density = 0.9930 - DV/DL = -10.1840 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 197.42 - SC_Etot= 4.1192 SC_EKtot= 4.1192 SC_EPtot = 0.0000 - SC_BOND= 3.5308 SC_ANGLE= 3.5377 SC_DIHED = 4.0290 - SC_14NB= 0.2985 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 263000 TIME(PS) = 546.000 TEMP(K) = 301.92 PRESS = 0.0 - Etot = -15555.6193 EKtot = 3563.5642 EPtot = -19119.1835 - BOND = 23.8094 ANGLE = 24.4150 DIHED = 15.9367 - 1-4 NB = 15.1663 1-4 EEL = -638.5839 VDWAALS = 2766.6659 - EELEC = -21326.5928 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59647.8931 - Density = 0.9952 - DV/DL = -23.2183 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 263000 TIME(PS) = 546.000 TEMP(K) = 301.84 PRESS = 0.0 - Etot = -15550.3459 EKtot = 3568.8376 EPtot = -19119.1835 - BOND = 23.8094 ANGLE = 24.4150 DIHED = 15.9367 - 1-4 NB = 15.1663 1-4 EEL = -638.5839 VDWAALS = 2766.6659 - EELEC = -21326.5928 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59647.8931 - Density = 0.9964 - DV/DL = -23.2183 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 283.74 - SC_Etot= 5.9204 SC_EKtot= 5.9204 SC_EPtot = 0.0000 - SC_BOND= 2.8108 SC_ANGLE= 1.9007 SC_DIHED = 4.6201 - SC_14NB= 0.4211 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 264000 TIME(PS) = 548.000 TEMP(K) = 304.15 PRESS = 0.0 - Etot = -15513.1695 EKtot = 3589.8608 EPtot = -19103.0303 - BOND = 19.2260 ANGLE = 20.9881 DIHED = 24.6314 - 1-4 NB = 15.2786 1-4 EEL = -636.9598 VDWAALS = 2803.7633 - EELEC = -21349.9579 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59658.2225 - Density = 0.9950 - DV/DL = -39.6512 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 264000 TIME(PS) = 548.000 TEMP(K) = 304.03 PRESS = 0.0 - Etot = -15508.1922 EKtot = 3594.8381 EPtot = -19103.0303 - BOND = 19.2260 ANGLE = 20.9881 DIHED = 24.6314 - 1-4 NB = 15.2786 1-4 EEL = -636.9598 VDWAALS = 2803.7633 - EELEC = -21349.9579 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59658.2225 - Density = 0.9962 - DV/DL = -39.6512 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 262.41 - SC_Etot= 5.4753 SC_EKtot= 5.4753 SC_EPtot = 0.0000 - SC_BOND= 5.2704 SC_ANGLE= 1.6707 SC_DIHED = 4.3613 - SC_14NB= 0.2639 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 265000 TIME(PS) = 550.000 TEMP(K) = 300.46 PRESS = 0.0 - Etot = -15487.4598 EKtot = 3546.2871 EPtot = -19033.7469 - BOND = 23.6850 ANGLE = 19.8992 DIHED = 20.8989 - 1-4 NB = 14.7017 1-4 EEL = -636.3443 VDWAALS = 2862.1180 - EELEC = -21338.7054 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59443.4856 - Density = 0.9986 - DV/DL = -35.6580 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 265000 TIME(PS) = 550.000 TEMP(K) = 300.28 PRESS = 0.0 - Etot = -15483.3485 EKtot = 3550.3984 EPtot = -19033.7469 - BOND = 23.6850 ANGLE = 19.8992 DIHED = 20.8989 - 1-4 NB = 14.7017 1-4 EEL = -636.3443 VDWAALS = 2862.1180 - EELEC = -21338.7054 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59443.4856 - Density = 0.9998 - DV/DL = -35.6580 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 243.01 - SC_Etot= 5.0704 SC_EKtot= 5.0704 SC_EPtot = 0.0000 - SC_BOND= 1.3340 SC_ANGLE= 2.1905 SC_DIHED = 3.5002 - SC_14NB= 0.3041 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 266000 TIME(PS) = 552.000 TEMP(K) = 296.43 PRESS = 0.0 - Etot = -15563.6772 EKtot = 3498.7002 EPtot = -19062.3774 - BOND = 21.1620 ANGLE = 19.7493 DIHED = 19.8654 - 1-4 NB = 14.1862 1-4 EEL = -638.1252 VDWAALS = 2752.3706 - EELEC = -21251.5858 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59636.4595 - Density = 0.9954 - DV/DL = -17.4722 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 266000 TIME(PS) = 552.000 TEMP(K) = 296.44 PRESS = 0.0 - Etot = -15557.3456 EKtot = 3505.0317 EPtot = -19062.3774 - BOND = 21.1620 ANGLE = 19.7493 DIHED = 19.8654 - 1-4 NB = 14.1862 1-4 EEL = -638.1252 VDWAALS = 2752.3706 - EELEC = -21251.5858 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59636.4595 - Density = 0.9966 - DV/DL = -17.4722 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 360.94 - SC_Etot= 7.5313 SC_EKtot= 7.5313 SC_EPtot = 0.0000 - SC_BOND= 1.8342 SC_ANGLE= 2.3892 SC_DIHED = 4.1803 - SC_14NB= 0.7018 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 267000 TIME(PS) = 554.000 TEMP(K) = 305.77 PRESS = 0.0 - Etot = -15390.1166 EKtot = 3608.9944 EPtot = -18999.1110 - BOND = 23.7227 ANGLE = 15.0675 DIHED = 14.6321 - 1-4 NB = 15.9287 1-4 EEL = -639.4471 VDWAALS = 2709.3021 - EELEC = -21138.3169 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59761.6178 - Density = 0.9933 - DV/DL = -32.6272 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 267000 TIME(PS) = 554.000 TEMP(K) = 305.86 PRESS = 0.0 - Etot = -15382.6838 EKtot = 3616.4272 EPtot = -18999.1110 - BOND = 23.7227 ANGLE = 15.0675 DIHED = 14.6321 - 1-4 NB = 15.9287 1-4 EEL = -639.4471 VDWAALS = 2709.3021 - EELEC = -21138.3169 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59761.6178 - Density = 0.9945 - DV/DL = -32.6272 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 432.17 - SC_Etot= 9.0175 SC_EKtot= 9.0175 SC_EPtot = 0.0000 - SC_BOND= 1.4617 SC_ANGLE= 4.7541 SC_DIHED = 5.6326 - SC_14NB= 0.3686 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 268000 TIME(PS) = 556.000 TEMP(K) = 299.18 PRESS = 0.0 - Etot = -15480.1604 EKtot = 3531.2317 EPtot = -19011.3920 - BOND = 27.1520 ANGLE = 18.1762 DIHED = 13.9373 - 1-4 NB = 17.3046 1-4 EEL = -640.3053 VDWAALS = 2856.1585 - EELEC = -21303.8153 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60259.4981 - Density = 0.9851 - DV/DL = -37.1813 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 268000 TIME(PS) = 556.000 TEMP(K) = 299.08 PRESS = 0.0 - Etot = -15475.1359 EKtot = 3536.2561 EPtot = -19011.3920 - BOND = 27.1520 ANGLE = 18.1762 DIHED = 13.9373 - 1-4 NB = 17.3046 1-4 EEL = -640.3053 VDWAALS = 2856.1585 - EELEC = -21303.8153 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60259.4981 - Density = 0.9863 - DV/DL = -37.1813 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 296.71 - SC_Etot= 6.1911 SC_EKtot= 6.1911 SC_EPtot = 0.0000 - SC_BOND= 2.8451 SC_ANGLE= 4.3684 SC_DIHED = 4.4619 - SC_14NB= 0.3100 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 269000 TIME(PS) = 558.000 TEMP(K) = 300.34 PRESS = 0.0 - Etot = -15515.6262 EKtot = 3544.8735 EPtot = -19060.4997 - BOND = 22.0379 ANGLE = 24.6066 DIHED = 17.5756 - 1-4 NB = 16.3373 1-4 EEL = -644.5138 VDWAALS = 2815.3094 - EELEC = -21311.8527 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60211.9596 - Density = 0.9858 - DV/DL = -35.0821 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 269000 TIME(PS) = 558.000 TEMP(K) = 300.36 PRESS = 0.0 - Etot = -15509.0793 EKtot = 3551.4204 EPtot = -19060.4997 - BOND = 22.0379 ANGLE = 24.6066 DIHED = 17.5756 - 1-4 NB = 16.3373 1-4 EEL = -644.5138 VDWAALS = 2815.3094 - EELEC = -21311.8527 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60211.9596 - Density = 0.9871 - DV/DL = -35.0821 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 321.15 - SC_Etot= 6.7009 SC_EKtot= 6.7009 SC_EPtot = 0.0000 - SC_BOND= 3.5121 SC_ANGLE= 1.8230 SC_DIHED = 4.8315 - SC_14NB= 0.2191 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 270000 TIME(PS) = 560.000 TEMP(K) = 297.28 PRESS = 0.0 - Etot = -15526.4189 EKtot = 3508.7827 EPtot = -19035.2016 - BOND = 20.2090 ANGLE = 16.7328 DIHED = 17.4773 - 1-4 NB = 15.0362 1-4 EEL = -637.8570 VDWAALS = 2778.1309 - EELEC = -21244.9308 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60085.4918 - Density = 0.9879 - DV/DL = -38.8954 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 270000 TIME(PS) = 560.000 TEMP(K) = 297.29 PRESS = 0.0 - Etot = -15520.0859 EKtot = 3515.1157 EPtot = -19035.2016 - BOND = 20.2090 ANGLE = 16.7328 DIHED = 17.4773 - 1-4 NB = 15.0362 1-4 EEL = -637.8570 VDWAALS = 2778.1309 - EELEC = -21244.9308 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60085.4918 - Density = 0.9891 - DV/DL = -38.8954 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 360.78 - SC_Etot= 7.5279 SC_EKtot= 7.5279 SC_EPtot = 0.0000 - SC_BOND= 1.8838 SC_ANGLE= 4.5224 SC_DIHED = 6.2081 - SC_14NB= 1.3953 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 271000 TIME(PS) = 562.000 TEMP(K) = 302.49 PRESS = 0.0 - Etot = -15395.2733 EKtot = 3570.2915 EPtot = -18965.5648 - BOND = 26.2806 ANGLE = 15.3320 DIHED = 19.7794 - 1-4 NB = 17.8824 1-4 EEL = -647.3076 VDWAALS = 2748.5937 - EELEC = -21146.1253 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59647.0006 - Density = 0.9952 - DV/DL = -39.1596 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 271000 TIME(PS) = 562.000 TEMP(K) = 302.38 PRESS = 0.0 - Etot = -15390.2913 EKtot = 3575.2734 EPtot = -18965.5648 - BOND = 26.2806 ANGLE = 15.3320 DIHED = 19.7794 - 1-4 NB = 17.8824 1-4 EEL = -647.3076 VDWAALS = 2748.5937 - EELEC = -21146.1253 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59647.0006 - Density = 0.9964 - DV/DL = -39.1596 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 268.66 - SC_Etot= 5.6057 SC_EKtot= 5.6057 SC_EPtot = 0.0000 - SC_BOND= 2.7055 SC_ANGLE= 3.6337 SC_DIHED = 4.4223 - SC_14NB= 1.0617 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 272000 TIME(PS) = 564.000 TEMP(K) = 297.86 PRESS = 0.0 - Etot = -15562.3035 EKtot = 3515.5703 EPtot = -19077.8738 - BOND = 22.1715 ANGLE = 30.6926 DIHED = 21.5508 - 1-4 NB = 15.0787 1-4 EEL = -642.0848 VDWAALS = 2714.8985 - EELEC = -21240.1811 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59139.6678 - Density = 1.0037 - DV/DL = -33.2094 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 272000 TIME(PS) = 564.000 TEMP(K) = 297.82 PRESS = 0.0 - Etot = -15556.4881 EKtot = 3521.3857 EPtot = -19077.8738 - BOND = 22.1715 ANGLE = 30.6926 DIHED = 21.5508 - 1-4 NB = 15.0787 1-4 EEL = -642.0848 VDWAALS = 2714.8985 - EELEC = -21240.1811 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59139.6678 - Density = 1.0050 - DV/DL = -33.2094 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 289.70 - SC_Etot= 6.0447 SC_EKtot= 6.0447 SC_EPtot = 0.0000 - SC_BOND= 4.1037 SC_ANGLE= 6.1356 SC_DIHED = 5.7741 - SC_14NB= 1.2100 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 273000 TIME(PS) = 566.000 TEMP(K) = 293.85 PRESS = 0.0 - Etot = -15554.7444 EKtot = 3468.2681 EPtot = -19023.0125 - BOND = 22.2305 ANGLE = 25.0782 DIHED = 24.3145 - 1-4 NB = 15.0185 1-4 EEL = -642.9441 VDWAALS = 2893.9929 - EELEC = -21360.7030 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59379.6688 - Density = 0.9997 - DV/DL = -23.7151 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 273000 TIME(PS) = 566.000 TEMP(K) = 293.63 PRESS = 0.0 - Etot = -15551.2034 EKtot = 3471.8091 EPtot = -19023.0125 - BOND = 22.2305 ANGLE = 25.0782 DIHED = 24.3145 - 1-4 NB = 15.0185 1-4 EEL = -642.9441 VDWAALS = 2893.9929 - EELEC = -21360.7030 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59379.6688 - Density = 1.0009 - DV/DL = -23.7151 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 187.80 - SC_Etot= 3.9185 SC_EKtot= 3.9185 SC_EPtot = 0.0000 - SC_BOND= 3.6719 SC_ANGLE= 5.2082 SC_DIHED = 2.6438 - SC_14NB= 0.3420 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 274000 TIME(PS) = 568.000 TEMP(K) = 292.90 PRESS = 0.0 - Etot = -15642.1806 EKtot = 3457.0210 EPtot = -19099.2016 - BOND = 19.4316 ANGLE = 17.4877 DIHED = 21.9670 - 1-4 NB = 13.2773 1-4 EEL = -638.2954 VDWAALS = 2864.4474 - EELEC = -21397.5172 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59805.2294 - Density = 0.9925 - DV/DL = -23.2776 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 274000 TIME(PS) = 568.000 TEMP(K) = 292.84 PRESS = 0.0 - Etot = -15636.7463 EKtot = 3462.4553 EPtot = -19099.2016 - BOND = 19.4316 ANGLE = 17.4877 DIHED = 21.9670 - 1-4 NB = 13.2773 1-4 EEL = -638.2954 VDWAALS = 2864.4474 - EELEC = -21397.5172 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59805.2294 - Density = 0.9938 - DV/DL = -23.2776 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 288.88 - SC_Etot= 6.0277 SC_EKtot= 6.0277 SC_EPtot = 0.0000 - SC_BOND= 3.6670 SC_ANGLE= 4.2060 SC_DIHED = 4.5652 - SC_14NB= 0.6418 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 275000 TIME(PS) = 570.000 TEMP(K) = 298.30 PRESS = 0.0 - Etot = -15515.6851 EKtot = 3520.7683 EPtot = -19036.4534 - BOND = 22.3775 ANGLE = 17.9462 DIHED = 15.4918 - 1-4 NB = 18.3105 1-4 EEL = -643.8415 VDWAALS = 2711.7031 - EELEC = -21178.4410 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59823.6992 - Density = 0.9922 - DV/DL = -34.0228 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 275000 TIME(PS) = 570.000 TEMP(K) = 298.59 PRESS = 0.0 - Etot = -15505.9695 EKtot = 3530.4839 EPtot = -19036.4534 - BOND = 22.3775 ANGLE = 17.9462 DIHED = 15.4918 - 1-4 NB = 18.3105 1-4 EEL = -643.8415 VDWAALS = 2711.7031 - EELEC = -21178.4410 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59823.6992 - Density = 0.9935 - DV/DL = -34.0228 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 467.90 - SC_Etot= 9.7629 SC_EKtot= 9.7629 SC_EPtot = 0.0000 - SC_BOND= 0.7511 SC_ANGLE= 2.4803 SC_DIHED = 3.7507 - SC_14NB= 0.6433 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 276000 TIME(PS) = 572.000 TEMP(K) = 302.88 PRESS = 0.0 - Etot = -15471.8806 EKtot = 3574.9077 EPtot = -19046.7883 - BOND = 31.9244 ANGLE = 22.9751 DIHED = 12.1120 - 1-4 NB = 17.4771 1-4 EEL = -649.1639 VDWAALS = 2776.6443 - EELEC = -21258.7573 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59765.1630 - Density = 0.9932 - DV/DL = -28.1469 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 276000 TIME(PS) = 572.000 TEMP(K) = 302.72 PRESS = 0.0 - Etot = -15467.5320 EKtot = 3579.2563 EPtot = -19046.7883 - BOND = 31.9244 ANGLE = 22.9751 DIHED = 12.1120 - 1-4 NB = 17.4771 1-4 EEL = -649.1639 VDWAALS = 2776.6443 - EELEC = -21258.7573 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59765.1630 - Density = 0.9944 - DV/DL = -28.1469 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 222.48 - SC_Etot= 4.6422 SC_EKtot= 4.6422 SC_EPtot = 0.0000 - SC_BOND= 2.1347 SC_ANGLE= 4.7643 SC_DIHED = 5.5111 - SC_14NB= 0.7433 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 277000 TIME(PS) = 574.000 TEMP(K) = 292.70 PRESS = 0.0 - Etot = -15509.3880 EKtot = 3454.6665 EPtot = -18964.0545 - BOND = 15.7647 ANGLE = 19.2451 DIHED = 17.6077 - 1-4 NB = 13.3045 1-4 EEL = -637.9714 VDWAALS = 2799.9400 - EELEC = -21191.9451 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60711.2512 - Density = 0.9777 - DV/DL = -29.5585 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 277000 TIME(PS) = 574.000 TEMP(K) = 292.32 PRESS = 0.0 - Etot = -15507.7079 EKtot = 3456.3467 EPtot = -18964.0545 - BOND = 15.7647 ANGLE = 19.2451 DIHED = 17.6077 - 1-4 NB = 13.3045 1-4 EEL = -637.9714 VDWAALS = 2799.9400 - EELEC = -21191.9451 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60711.2512 - Density = 0.9789 - DV/DL = -29.5585 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 192.60 - SC_Etot= 4.0187 SC_EKtot= 4.0187 SC_EPtot = 0.0000 - SC_BOND= 2.3998 SC_ANGLE= 3.9931 SC_DIHED = 5.3587 - SC_14NB= 0.2615 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 278000 TIME(PS) = 576.000 TEMP(K) = 293.17 PRESS = 0.0 - Etot = -15563.5545 EKtot = 3460.2141 EPtot = -19023.7686 - BOND = 22.3971 ANGLE = 28.5204 DIHED = 21.4276 - 1-4 NB = 13.2197 1-4 EEL = -638.5313 VDWAALS = 2735.3521 - EELEC = -21206.1542 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60204.5106 - Density = 0.9860 - DV/DL = -28.0765 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 278000 TIME(PS) = 576.000 TEMP(K) = 293.09 PRESS = 0.0 - Etot = -15558.3338 EKtot = 3465.4348 EPtot = -19023.7686 - BOND = 22.3971 ANGLE = 28.5204 DIHED = 21.4276 - 1-4 NB = 13.2197 1-4 EEL = -638.5313 VDWAALS = 2735.3521 - EELEC = -21206.1542 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60204.5106 - Density = 0.9872 - DV/DL = -28.0765 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 252.72 - SC_Etot= 5.2731 SC_EKtot= 5.2731 SC_EPtot = 0.0000 - SC_BOND= 2.3152 SC_ANGLE= 4.1282 SC_DIHED = 4.8764 - SC_14NB= 0.5563 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 279000 TIME(PS) = 578.000 TEMP(K) = 301.97 PRESS = 0.0 - Etot = -15473.4510 EKtot = 3564.0776 EPtot = -19037.5286 - BOND = 17.9795 ANGLE = 20.4723 DIHED = 13.6999 - 1-4 NB = 15.9578 1-4 EEL = -635.9110 VDWAALS = 2715.6503 - EELEC = -21185.3774 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60384.4724 - Density = 0.9830 - DV/DL = -38.2779 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 279000 TIME(PS) = 578.000 TEMP(K) = 302.18 PRESS = 0.0 - Etot = -15464.6700 EKtot = 3572.8586 EPtot = -19037.5286 - BOND = 17.9795 ANGLE = 20.4723 DIHED = 13.6999 - 1-4 NB = 15.9578 1-4 EEL = -635.9110 VDWAALS = 2715.6503 - EELEC = -21185.3774 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60384.4724 - Density = 0.9842 - DV/DL = -38.2779 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 424.75 - SC_Etot= 8.8627 SC_EKtot= 8.8627 SC_EPtot = 0.0000 - SC_BOND= 3.3808 SC_ANGLE= 4.4655 SC_DIHED = 2.8844 - SC_14NB= 0.5217 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 280000 TIME(PS) = 580.000 TEMP(K) = 302.17 PRESS = 0.0 - Etot = -15453.0951 EKtot = 3566.5081 EPtot = -19019.6032 - BOND = 28.8050 ANGLE = 23.8450 DIHED = 14.3989 - 1-4 NB = 13.2732 1-4 EEL = -643.7159 VDWAALS = 2804.1388 - EELEC = -21260.3481 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60373.1555 - Density = 0.9832 - DV/DL = -29.7445 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 280000 TIME(PS) = 580.000 TEMP(K) = 302.13 PRESS = 0.0 - Etot = -15447.2340 EKtot = 3572.3691 EPtot = -19019.6032 - BOND = 28.8050 ANGLE = 23.8450 DIHED = 14.3989 - 1-4 NB = 13.2732 1-4 EEL = -643.7159 VDWAALS = 2804.1388 - EELEC = -21260.3481 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60373.1555 - Density = 0.9844 - DV/DL = -29.7445 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 306.76 - SC_Etot= 6.4007 SC_EKtot= 6.4007 SC_EPtot = 0.0000 - SC_BOND= 3.8710 SC_ANGLE= 6.5287 SC_DIHED = 4.9001 - SC_14NB= 0.2687 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 281000 TIME(PS) = 582.000 TEMP(K) = 294.19 PRESS = 0.0 - Etot = -15623.6045 EKtot = 3472.2500 EPtot = -19095.8545 - BOND = 26.0180 ANGLE = 20.8217 DIHED = 10.9542 - 1-4 NB = 13.3564 1-4 EEL = -630.1577 VDWAALS = 2634.7799 - EELEC = -21171.6271 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60267.5408 - Density = 0.9849 - DV/DL = -40.8951 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 281000 TIME(PS) = 582.000 TEMP(K) = 294.07 PRESS = 0.0 - Etot = -15618.8716 EKtot = 3476.9829 EPtot = -19095.8545 - BOND = 26.0180 ANGLE = 20.8217 DIHED = 10.9542 - 1-4 NB = 13.3564 1-4 EEL = -630.1577 VDWAALS = 2634.7799 - EELEC = -21171.6271 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60267.5408 - Density = 0.9861 - DV/DL = -40.8951 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 283.45 - SC_Etot= 5.9144 SC_EKtot= 5.9144 SC_EPtot = 0.0000 - SC_BOND= 4.0987 SC_ANGLE= 2.5172 SC_DIHED = 5.3393 - SC_14NB= 0.2864 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 282000 TIME(PS) = 584.000 TEMP(K) = 294.75 PRESS = 0.0 - Etot = -15545.6553 EKtot = 3478.9214 EPtot = -19024.5767 - BOND = 23.5327 ANGLE = 17.7760 DIHED = 14.9733 - 1-4 NB = 13.2425 1-4 EEL = -628.8801 VDWAALS = 2801.1581 - EELEC = -21266.3791 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60628.1985 - Density = 0.9791 - DV/DL = -18.5133 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 282000 TIME(PS) = 584.000 TEMP(K) = 294.95 PRESS = 0.0 - Etot = -15537.1851 EKtot = 3487.3916 EPtot = -19024.5767 - BOND = 23.5327 ANGLE = 17.7760 DIHED = 14.9733 - 1-4 NB = 13.2425 1-4 EEL = -628.8801 VDWAALS = 2801.1581 - EELEC = -21266.3791 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60628.1985 - Density = 0.9803 - DV/DL = -18.5133 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 453.20 - SC_Etot= 9.4562 SC_EKtot= 9.4562 SC_EPtot = 0.0000 - SC_BOND= 3.9672 SC_ANGLE= 1.7491 SC_DIHED = 3.7638 - SC_14NB= 0.2814 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 283000 TIME(PS) = 586.000 TEMP(K) = 298.13 PRESS = 0.0 - Etot = -15555.7213 EKtot = 3518.7839 EPtot = -19074.5052 - BOND = 23.1196 ANGLE = 25.4280 DIHED = 17.5920 - 1-4 NB = 13.1175 1-4 EEL = -634.6218 VDWAALS = 2839.9035 - EELEC = -21359.0441 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60246.5072 - Density = 0.9853 - DV/DL = -33.1271 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 283000 TIME(PS) = 586.000 TEMP(K) = 297.76 PRESS = 0.0 - Etot = -15553.8392 EKtot = 3520.6660 EPtot = -19074.5052 - BOND = 23.1196 ANGLE = 25.4280 DIHED = 17.5920 - 1-4 NB = 13.1175 1-4 EEL = -634.6218 VDWAALS = 2839.9035 - EELEC = -21359.0441 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60246.5072 - Density = 0.9865 - DV/DL = -33.1271 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 173.23 - SC_Etot= 3.6145 SC_EKtot= 3.6145 SC_EPtot = 0.0000 - SC_BOND= 3.7377 SC_ANGLE= 1.0950 SC_DIHED = 7.6273 - SC_14NB= 0.7746 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 284000 TIME(PS) = 588.000 TEMP(K) = 295.23 PRESS = 0.0 - Etot = -15548.1755 EKtot = 3484.5625 EPtot = -19032.7380 - BOND = 18.8685 ANGLE = 21.4365 DIHED = 14.4407 - 1-4 NB = 13.8409 1-4 EEL = -639.5829 VDWAALS = 2722.6011 - EELEC = -21184.3428 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59889.6116 - Density = 0.9912 - DV/DL = -15.0248 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 284000 TIME(PS) = 588.000 TEMP(K) = 295.16 PRESS = 0.0 - Etot = -15542.8220 EKtot = 3489.9160 EPtot = -19032.7380 - BOND = 18.8685 ANGLE = 21.4365 DIHED = 14.4407 - 1-4 NB = 13.8409 1-4 EEL = -639.5829 VDWAALS = 2722.6011 - EELEC = -21184.3428 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59889.6116 - Density = 0.9924 - DV/DL = -15.0248 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 286.17 - SC_Etot= 5.9710 SC_EKtot= 5.9710 SC_EPtot = 0.0000 - SC_BOND= 0.8797 SC_ANGLE= 0.9635 SC_DIHED = 5.1722 - SC_14NB= 0.4663 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 285000 TIME(PS) = 590.000 TEMP(K) = 301.36 PRESS = 0.0 - Etot = -15525.1184 EKtot = 3556.9624 EPtot = -19082.0808 - BOND = 23.5950 ANGLE = 21.3995 DIHED = 11.9282 - 1-4 NB = 14.5548 1-4 EEL = -634.4398 VDWAALS = 2749.7539 - EELEC = -21268.8724 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60293.1245 - Density = 0.9845 - DV/DL = -38.8677 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 285000 TIME(PS) = 590.000 TEMP(K) = 301.69 PRESS = 0.0 - Etot = -15514.9756 EKtot = 3567.1052 EPtot = -19082.0808 - BOND = 23.5950 ANGLE = 21.3995 DIHED = 11.9282 - 1-4 NB = 14.5548 1-4 EEL = -634.4398 VDWAALS = 2749.7539 - EELEC = -21268.8724 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60293.1245 - Density = 0.9857 - DV/DL = -38.8677 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 492.31 - SC_Etot= 10.2723 SC_EKtot= 10.2723 SC_EPtot = 0.0000 - SC_BOND= 1.4274 SC_ANGLE= 3.8683 SC_DIHED = 5.2043 - SC_14NB= 0.6297 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 286000 TIME(PS) = 592.000 TEMP(K) = 297.84 PRESS = 0.0 - Etot = -15586.8252 EKtot = 3515.4326 EPtot = -19102.2578 - BOND = 26.4709 ANGLE = 24.5135 DIHED = 9.3180 - 1-4 NB = 13.2321 1-4 EEL = -633.2391 VDWAALS = 2733.4891 - EELEC = -21276.0423 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60146.3196 - Density = 0.9869 - DV/DL = -27.0835 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 286000 TIME(PS) = 592.000 TEMP(K) = 297.84 PRESS = 0.0 - Etot = -15580.6045 EKtot = 3521.6533 EPtot = -19102.2578 - BOND = 26.4709 ANGLE = 24.5135 DIHED = 9.3180 - 1-4 NB = 13.2321 1-4 EEL = -633.2391 VDWAALS = 2733.4891 - EELEC = -21276.0423 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60146.3196 - Density = 0.9881 - DV/DL = -27.0835 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 321.75 - SC_Etot= 6.7134 SC_EKtot= 6.7134 SC_EPtot = 0.0000 - SC_BOND= 2.6557 SC_ANGLE= 4.5186 SC_DIHED = 6.5850 - SC_14NB= 0.3033 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 287000 TIME(PS) = 594.000 TEMP(K) = 293.36 PRESS = 0.0 - Etot = -15548.3440 EKtot = 3462.4551 EPtot = -19010.7990 - BOND = 29.0866 ANGLE = 22.3800 DIHED = 13.4270 - 1-4 NB = 13.0272 1-4 EEL = -643.5786 VDWAALS = 2852.6392 - EELEC = -21297.7805 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60202.8753 - Density = 0.9860 - DV/DL = -37.2974 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 287000 TIME(PS) = 594.000 TEMP(K) = 293.65 PRESS = 0.0 - Etot = -15538.7895 EKtot = 3472.0095 EPtot = -19010.7990 - BOND = 29.0866 ANGLE = 22.3800 DIHED = 13.4270 - 1-4 NB = 13.0272 1-4 EEL = -643.5786 VDWAALS = 2852.6392 - EELEC = -21297.7805 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60202.8753 - Density = 0.9872 - DV/DL = -37.2974 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 497.77 - SC_Etot= 10.3862 SC_EKtot= 10.3862 SC_EPtot = 0.0000 - SC_BOND= 1.8229 SC_ANGLE= 3.7796 SC_DIHED = 4.2012 - SC_14NB= 0.3527 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 288000 TIME(PS) = 596.000 TEMP(K) = 297.31 PRESS = 0.0 - Etot = -15526.2856 EKtot = 3509.1201 EPtot = -19035.4057 - BOND = 24.5322 ANGLE = 26.1535 DIHED = 12.9216 - 1-4 NB = 13.0319 1-4 EEL = -637.7339 VDWAALS = 2778.6052 - EELEC = -21252.9162 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60412.9716 - Density = 0.9826 - DV/DL = -39.6953 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 288000 TIME(PS) = 596.000 TEMP(K) = 297.30 PRESS = 0.0 - Etot = -15520.2114 EKtot = 3515.1943 EPtot = -19035.4057 - BOND = 24.5322 ANGLE = 26.1535 DIHED = 12.9216 - 1-4 NB = 13.0319 1-4 EEL = -637.7339 VDWAALS = 2778.6052 - EELEC = -21252.9162 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60412.9716 - Density = 0.9838 - DV/DL = -39.6953 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 298.54 - SC_Etot= 6.2293 SC_EKtot= 6.2293 SC_EPtot = 0.0000 - SC_BOND= 1.6102 SC_ANGLE= 2.1541 SC_DIHED = 4.8848 - SC_14NB= 0.3627 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 289000 TIME(PS) = 598.000 TEMP(K) = 296.65 PRESS = 0.0 - Etot = -15465.3399 EKtot = 3501.2869 EPtot = -18966.6267 - BOND = 24.9243 ANGLE = 18.3175 DIHED = 22.9732 - 1-4 NB = 13.9554 1-4 EEL = -633.8779 VDWAALS = 2695.2594 - EELEC = -21108.1787 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59973.8167 - Density = 0.9898 - DV/DL = -29.6552 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 289000 TIME(PS) = 598.000 TEMP(K) = 296.56 PRESS = 0.0 - Etot = -15460.1160 EKtot = 3506.5107 EPtot = -18966.6267 - BOND = 24.9243 ANGLE = 18.3175 DIHED = 22.9732 - 1-4 NB = 13.9554 1-4 EEL = -633.8779 VDWAALS = 2695.2594 - EELEC = -21108.1787 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59973.8167 - Density = 0.9910 - DV/DL = -29.6552 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 280.35 - SC_Etot= 5.8496 SC_EKtot= 5.8496 SC_EPtot = 0.0000 - SC_BOND= 1.1950 SC_ANGLE= 4.9453 SC_DIHED = 5.8212 - SC_14NB= 0.7117 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 290000 TIME(PS) = 600.000 TEMP(K) = 301.23 PRESS = 0.0 - Etot = -15536.8156 EKtot = 3555.4207 EPtot = -19092.2362 - BOND = 20.5774 ANGLE = 23.8978 DIHED = 13.5515 - 1-4 NB = 16.7770 1-4 EEL = -639.4915 VDWAALS = 2847.8840 - EELEC = -21375.4325 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59765.9599 - Density = 0.9932 - DV/DL = -28.9982 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 290000 TIME(PS) = 600.000 TEMP(K) = 301.19 PRESS = 0.0 - Etot = -15531.0356 EKtot = 3561.2007 EPtot = -19092.2362 - BOND = 20.5774 ANGLE = 23.8978 DIHED = 13.5515 - 1-4 NB = 16.7770 1-4 EEL = -639.4915 VDWAALS = 2847.8840 - EELEC = -21375.4325 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59765.9599 - Density = 0.9944 - DV/DL = -28.9982 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 287.63 - SC_Etot= 6.0016 SC_EKtot= 6.0016 SC_EPtot = 0.0000 - SC_BOND= 3.0354 SC_ANGLE= 1.7172 SC_DIHED = 6.9614 - SC_14NB= 1.3061 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 291000 TIME(PS) = 602.000 TEMP(K) = 296.64 PRESS = 0.0 - Etot = -15494.0525 EKtot = 3501.1838 EPtot = -18995.2363 - BOND = 22.1962 ANGLE = 21.1878 DIHED = 12.8736 - 1-4 NB = 15.4698 1-4 EEL = -639.5054 VDWAALS = 2667.2900 - EELEC = -21094.7482 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60339.3072 - Density = 0.9838 - DV/DL = -23.1476 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 291000 TIME(PS) = 602.000 TEMP(K) = 296.94 PRESS = 0.0 - Etot = -15484.2671 EKtot = 3510.9692 EPtot = -18995.2363 - BOND = 22.1962 ANGLE = 21.1878 DIHED = 12.8736 - 1-4 NB = 15.4698 1-4 EEL = -639.5054 VDWAALS = 2667.2900 - EELEC = -21094.7482 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60339.3072 - Density = 0.9850 - DV/DL = -23.1476 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 471.39 - SC_Etot= 9.8359 SC_EKtot= 9.8359 SC_EPtot = 0.0000 - SC_BOND= 1.7108 SC_ANGLE= 3.3833 SC_DIHED = 3.8422 - SC_14NB= 0.5243 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 292000 TIME(PS) = 604.000 TEMP(K) = 295.53 PRESS = 0.0 - Etot = -15443.0941 EKtot = 3488.0940 EPtot = -18931.1881 - BOND = 23.6396 ANGLE = 18.1274 DIHED = 11.5177 - 1-4 NB = 14.1010 1-4 EEL = -638.6368 VDWAALS = 2860.3279 - EELEC = -21220.2651 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60632.6376 - Density = 0.9790 - DV/DL = -27.6429 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 292000 TIME(PS) = 604.000 TEMP(K) = 295.78 PRESS = 0.0 - Etot = -15433.9967 EKtot = 3497.1914 EPtot = -18931.1881 - BOND = 23.6396 ANGLE = 18.1274 DIHED = 11.5177 - 1-4 NB = 14.1010 1-4 EEL = -638.6368 VDWAALS = 2860.3279 - EELEC = -21220.2651 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60632.6376 - Density = 0.9802 - DV/DL = -27.6429 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 443.29 - SC_Etot= 9.2494 SC_EKtot= 9.2494 SC_EPtot = 0.0000 - SC_BOND= 3.1023 SC_ANGLE= 6.3796 SC_DIHED = 3.5487 - SC_14NB= 1.1149 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 293000 TIME(PS) = 606.000 TEMP(K) = 299.36 PRESS = 0.0 - Etot = -15512.9895 EKtot = 3533.2820 EPtot = -19046.2714 - BOND = 27.2873 ANGLE = 18.1160 DIHED = 22.1814 - 1-4 NB = 14.0427 1-4 EEL = -637.3905 VDWAALS = 2738.2711 - EELEC = -21228.7795 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60540.8625 - Density = 0.9805 - DV/DL = -34.7602 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 293000 TIME(PS) = 606.000 TEMP(K) = 299.24 PRESS = 0.0 - Etot = -15508.1645 EKtot = 3538.1069 EPtot = -19046.2714 - BOND = 27.2873 ANGLE = 18.1160 DIHED = 22.1814 - 1-4 NB = 14.0427 1-4 EEL = -637.3905 VDWAALS = 2738.2711 - EELEC = -21228.7795 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60540.8625 - Density = 0.9817 - DV/DL = -34.7602 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 299.70 - SC_Etot= 6.2534 SC_EKtot= 6.2534 SC_EPtot = 0.0000 - SC_BOND= 6.2646 SC_ANGLE= 4.1322 SC_DIHED = 3.2499 - SC_14NB= 0.3024 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 294000 TIME(PS) = 608.000 TEMP(K) = 303.82 PRESS = 0.0 - Etot = -15444.0511 EKtot = 3586.0000 EPtot = -19030.0511 - BOND = 24.7592 ANGLE = 20.1794 DIHED = 15.6083 - 1-4 NB = 12.7293 1-4 EEL = -640.7509 VDWAALS = 2880.6338 - EELEC = -21343.2101 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59889.7922 - Density = 0.9911 - DV/DL = -32.8152 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 294000 TIME(PS) = 608.000 TEMP(K) = 303.72 PRESS = 0.0 - Etot = -15438.9851 EKtot = 3591.0659 EPtot = -19030.0511 - BOND = 24.7592 ANGLE = 20.1794 DIHED = 15.6083 - 1-4 NB = 12.7293 1-4 EEL = -640.7509 VDWAALS = 2880.6338 - EELEC = -21343.2101 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59889.7922 - Density = 0.9924 - DV/DL = -32.8152 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 275.44 - SC_Etot= 5.7471 SC_EKtot= 5.7471 SC_EPtot = 0.0000 - SC_BOND= 2.0657 SC_ANGLE= 3.7532 SC_DIHED = 5.0371 - SC_14NB= 1.3274 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 295000 TIME(PS) = 610.000 TEMP(K) = 302.33 PRESS = 0.0 - Etot = -15438.0526 EKtot = 3568.3892 EPtot = -19006.4417 - BOND = 22.2034 ANGLE = 16.9116 DIHED = 13.2148 - 1-4 NB = 16.1937 1-4 EEL = -640.4039 VDWAALS = 2743.6398 - EELEC = -21178.2010 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59911.3447 - Density = 0.9908 - DV/DL = -40.5048 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 295000 TIME(PS) = 610.000 TEMP(K) = 302.14 PRESS = 0.0 - Etot = -15434.0018 EKtot = 3572.4399 EPtot = -19006.4417 - BOND = 22.2034 ANGLE = 16.9116 DIHED = 13.2148 - 1-4 NB = 16.1937 1-4 EEL = -640.4039 VDWAALS = 2743.6398 - EELEC = -21178.2010 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59911.3447 - Density = 0.9920 - DV/DL = -40.5048 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 224.28 - SC_Etot= 4.6796 SC_EKtot= 4.6796 SC_EPtot = 0.0000 - SC_BOND= 7.2580 SC_ANGLE= 3.2292 SC_DIHED = 3.9526 - SC_14NB= 0.6519 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 296000 TIME(PS) = 612.000 TEMP(K) = 290.96 PRESS = 0.0 - Etot = -15639.1716 EKtot = 3434.1968 EPtot = -19073.3684 - BOND = 19.1548 ANGLE = 17.6625 DIHED = 17.6507 - 1-4 NB = 13.1458 1-4 EEL = -639.6312 VDWAALS = 2712.2008 - EELEC = -21213.5518 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59777.8677 - Density = 0.9930 - DV/DL = -33.2921 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 296000 TIME(PS) = 612.000 TEMP(K) = 291.39 PRESS = 0.0 - Etot = -15628.0415 EKtot = 3445.3269 EPtot = -19073.3684 - BOND = 19.1548 ANGLE = 17.6625 DIHED = 17.6507 - 1-4 NB = 13.1458 1-4 EEL = -639.6312 VDWAALS = 2712.2008 - EELEC = -21213.5518 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59777.8677 - Density = 0.9942 - DV/DL = -33.2921 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 545.58 - SC_Etot= 11.3837 SC_EKtot= 11.3837 SC_EPtot = 0.0000 - SC_BOND= 3.8796 SC_ANGLE= 1.9149 SC_DIHED = 4.8221 - SC_14NB= 0.3551 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 297000 TIME(PS) = 614.000 TEMP(K) = 298.93 PRESS = 0.0 - Etot = -15508.0972 EKtot = 3528.2490 EPtot = -19036.3462 - BOND = 20.8913 ANGLE = 21.8263 DIHED = 23.8435 - 1-4 NB = 14.4104 1-4 EEL = -634.9395 VDWAALS = 2803.1635 - EELEC = -21285.5417 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60090.9898 - Density = 0.9878 - DV/DL = -30.8361 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 297000 TIME(PS) = 614.000 TEMP(K) = 298.67 PRESS = 0.0 - Etot = -15504.8960 EKtot = 3531.4502 EPtot = -19036.3462 - BOND = 20.8913 ANGLE = 21.8263 DIHED = 23.8435 - 1-4 NB = 14.4104 1-4 EEL = -634.9395 VDWAALS = 2803.1635 - EELEC = -21285.5417 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60090.9898 - Density = 0.9890 - DV/DL = -30.8361 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 196.00 - SC_Etot= 4.0896 SC_EKtot= 4.0896 SC_EPtot = 0.0000 - SC_BOND= 1.5995 SC_ANGLE= 3.6377 SC_DIHED = 4.6912 - SC_14NB= 0.5173 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 298000 TIME(PS) = 616.000 TEMP(K) = 296.51 PRESS = 0.0 - Etot = -15367.8653 EKtot = 3499.7017 EPtot = -18867.5670 - BOND = 27.3160 ANGLE = 22.0353 DIHED = 16.2851 - 1-4 NB = 15.2434 1-4 EEL = -640.0780 VDWAALS = 2814.0611 - EELEC = -21122.4299 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60681.4529 - Density = 0.9782 - DV/DL = -38.6431 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 298000 TIME(PS) = 616.000 TEMP(K) = 296.28 PRESS = 0.0 - Etot = -15364.4285 EKtot = 3503.1384 EPtot = -18867.5670 - BOND = 27.3160 ANGLE = 22.0353 DIHED = 16.2851 - 1-4 NB = 15.2434 1-4 EEL = -640.0780 VDWAALS = 2814.0611 - EELEC = -21122.4299 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60681.4529 - Density = 0.9794 - DV/DL = -38.6431 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 227.27 - SC_Etot= 4.7422 SC_EKtot= 4.7422 SC_EPtot = 0.0000 - SC_BOND= 6.2012 SC_ANGLE= 6.2507 SC_DIHED = 5.7685 - SC_14NB= 0.4634 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 299000 TIME(PS) = 618.000 TEMP(K) = 298.64 PRESS = 0.0 - Etot = -15393.4011 EKtot = 3524.7896 EPtot = -18918.1907 - BOND = 20.4874 ANGLE = 20.6093 DIHED = 16.7190 - 1-4 NB = 14.8418 1-4 EEL = -643.8783 VDWAALS = 2820.8005 - EELEC = -21167.7703 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60629.5960 - Density = 0.9791 - DV/DL = -41.0060 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 299000 TIME(PS) = 618.000 TEMP(K) = 298.57 PRESS = 0.0 - Etot = -15387.9507 EKtot = 3530.2400 EPtot = -18918.1907 - BOND = 20.4874 ANGLE = 20.6093 DIHED = 16.7190 - 1-4 NB = 14.8418 1-4 EEL = -643.8783 VDWAALS = 2820.8005 - EELEC = -21167.7703 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60629.5960 - Density = 0.9803 - DV/DL = -41.0060 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 293.05 - SC_Etot= 6.1147 SC_EKtot= 6.1147 SC_EPtot = 0.0000 - SC_BOND= 2.8895 SC_ANGLE= 6.3885 SC_DIHED = 2.8754 - SC_14NB= 0.0848 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 303.80 PRESS = 0.0 - Etot = -15348.2381 EKtot = 3585.7432 EPtot = -18933.9813 - BOND = 33.2983 ANGLE = 16.4517 DIHED = 17.1017 - 1-4 NB = 18.0943 1-4 EEL = -643.6406 VDWAALS = 2685.0675 - EELEC = -21060.3544 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60351.1989 - Density = 0.9836 - DV/DL = -29.9556 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 303.53 PRESS = 0.0 - Etot = -15345.0843 EKtot = 3588.8970 EPtot = -18933.9813 - BOND = 33.2983 ANGLE = 16.4517 DIHED = 17.1017 - 1-4 NB = 18.0943 1-4 EEL = -643.6406 VDWAALS = 2685.0675 - EELEC = -21060.3544 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60351.1989 - Density = 0.9848 - DV/DL = -29.9556 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 252.52 - SC_Etot= 5.2689 SC_EKtot= 5.2689 SC_EPtot = 0.0000 - SC_BOND= 2.7597 SC_ANGLE= 3.4873 SC_DIHED = 5.0202 - SC_14NB= 0.4633 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 298.36 PRESS = 0.0 - Etot = -15499.9990 EKtot = 3521.5044 EPtot = -19021.5034 - BOND = 22.7209 ANGLE = 20.5367 DIHED = 17.7661 - 1-4 NB = 15.0372 1-4 EEL = -639.1535 VDWAALS = 2777.5989 - EELEC = -21236.0097 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60117.2320 - Density = 0.9874 - DV/DL = -31.6985 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.83 PRESS = 0.0 - Etot = 73.5085 EKtot = 45.2336 EPtot = 61.4865 - BOND = 3.7290 ANGLE = 3.6381 DIHED = 3.4409 - 1-4 NB = 1.4392 1-4 EEL = 4.2193 VDWAALS = 71.1957 - EELEC = 105.8658 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 343.4675 - Density = 0.0057 - DV/DL = 7.7831 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 298.31 PRESS = 0.0 - Etot = -15494.3003 EKtot = 3527.2031 EPtot = -19021.5034 - BOND = 22.7209 ANGLE = 20.5367 DIHED = 17.7661 - 1-4 NB = 15.0372 1-4 EEL = -639.1535 VDWAALS = 2777.5989 - EELEC = -21236.0097 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60117.2320 - Density = 0.9886 - DV/DL = -31.6985 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 309.66 - SC_Etot= 18.0949 SC_EKtot= 6.4612 SC_EPtot = 11.6337 - SC_BOND= 2.8681 SC_ANGLE= 3.5107 SC_DIHED = 4.7742 - SC_14NB= 0.5989 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.83 PRESS = 0.0 - Etot = 73.5556 EKtot = 45.2997 EPtot = 61.4865 - BOND = 3.7290 ANGLE = 3.6381 DIHED = 3.4409 - 1-4 NB = 1.4392 1-4 EEL = 4.2193 VDWAALS = 71.1957 - EELEC = 105.8658 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 343.4675 - Density = 0.0057 - DV/DL = 7.7831 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 94.52 - SC_Etot= 3.2310 SC_EKtot= 1.9721 SC_EPtot = 2.6362 - SC_BOND= 1.5672 SC_ANGLE= 1.4817 SC_DIHED = 1.3220 - SC_14NB= 0.2882 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.83 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -31.3797 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3355 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -31.3797 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 301000 TIME(PS) = 622.000 TEMP(K) = 298.26 PRESS = 0.0 - Etot = -15558.2271 EKtot = 3520.3550 EPtot = -19078.5820 - BOND = 23.4626 ANGLE = 18.6191 DIHED = 15.9814 - 1-4 NB = 16.2362 1-4 EEL = -645.1883 VDWAALS = 2847.4702 - EELEC = -21355.1632 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60128.2646 - Density = 0.9872 - DV/DL = -37.5834 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 301000 TIME(PS) = 622.000 TEMP(K) = 298.12 PRESS = 0.0 - Etot = -15553.6323 EKtot = 3524.9497 EPtot = -19078.5820 - BOND = 23.4626 ANGLE = 18.6191 DIHED = 15.9814 - 1-4 NB = 16.2362 1-4 EEL = -645.1883 VDWAALS = 2847.4702 - EELEC = -21355.1632 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60128.2646 - Density = 0.9884 - DV/DL = -37.5834 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 272.51 - SC_Etot= 5.6860 SC_EKtot= 5.6860 SC_EPtot = 0.0000 - SC_BOND= 8.9216 SC_ANGLE= 4.6045 SC_DIHED = 3.8566 - SC_14NB= 0.6209 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 302000 TIME(PS) = 624.000 TEMP(K) = 299.54 PRESS = 0.0 - Etot = -15644.0525 EKtot = 3535.4863 EPtot = -19179.5388 - BOND = 25.7536 ANGLE = 22.3356 DIHED = 15.6793 - 1-4 NB = 16.2631 1-4 EEL = -643.5992 VDWAALS = 2826.3445 - EELEC = -21442.3158 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60065.5875 - Density = 0.9882 - DV/DL = -35.5389 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 302000 TIME(PS) = 624.000 TEMP(K) = 299.30 PRESS = 0.0 - Etot = -15640.6587 EKtot = 3538.8801 EPtot = -19179.5388 - BOND = 25.7536 ANGLE = 22.3356 DIHED = 15.6793 - 1-4 NB = 16.2631 1-4 EEL = -643.5992 VDWAALS = 2826.3445 - EELEC = -21442.3158 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60065.5875 - Density = 0.9895 - DV/DL = -35.5389 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 273.48 - SC_Etot= 5.7063 SC_EKtot= 5.7063 SC_EPtot = 0.0000 - SC_BOND= 2.6323 SC_ANGLE= 2.5142 SC_DIHED = 6.3205 - SC_14NB= 0.3927 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 303000 TIME(PS) = 626.000 TEMP(K) = 307.63 PRESS = 0.0 - Etot = -15485.9073 EKtot = 3630.9841 EPtot = -19116.8915 - BOND = 15.2712 ANGLE = 21.2345 DIHED = 14.7234 - 1-4 NB = 15.8242 1-4 EEL = -643.4107 VDWAALS = 2742.9596 - EELEC = -21283.4936 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59285.1788 - Density = 1.0013 - DV/DL = -38.1446 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 303000 TIME(PS) = 626.000 TEMP(K) = 307.81 PRESS = 0.0 - Etot = -15477.3802 EKtot = 3639.5112 EPtot = -19116.8915 - BOND = 15.2712 ANGLE = 21.2345 DIHED = 14.7234 - 1-4 NB = 15.8242 1-4 EEL = -643.4107 VDWAALS = 2742.9596 - EELEC = -21283.4936 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59285.1788 - Density = 1.0025 - DV/DL = -38.1446 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 459.49 - SC_Etot= 9.5875 SC_EKtot= 9.5875 SC_EPtot = 0.0000 - SC_BOND= 1.5023 SC_ANGLE= 3.1036 SC_DIHED = 7.4096 - SC_14NB= 0.8546 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 304000 TIME(PS) = 628.000 TEMP(K) = 292.60 PRESS = 0.0 - Etot = -15682.0144 EKtot = 3453.5605 EPtot = -19135.5749 - BOND = 21.9758 ANGLE = 23.1644 DIHED = 18.8505 - 1-4 NB = 14.8150 1-4 EEL = -644.2019 VDWAALS = 2791.1988 - EELEC = -21361.3777 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59531.4945 - Density = 0.9971 - DV/DL = -8.6426 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 304000 TIME(PS) = 628.000 TEMP(K) = 292.37 PRESS = 0.0 - Etot = -15678.6526 EKtot = 3456.9224 EPtot = -19135.5749 - BOND = 21.9758 ANGLE = 23.1644 DIHED = 18.8505 - 1-4 NB = 14.8150 1-4 EEL = -644.2019 VDWAALS = 2791.1988 - EELEC = -21361.3777 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59531.4945 - Density = 0.9983 - DV/DL = -8.6426 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 186.67 - SC_Etot= 3.8949 SC_EKtot= 3.8949 SC_EPtot = 0.0000 - SC_BOND= 1.9178 SC_ANGLE= 3.9702 SC_DIHED = 6.1343 - SC_14NB= 0.2654 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 305000 TIME(PS) = 630.000 TEMP(K) = 291.71 PRESS = 0.0 - Etot = -15601.8244 EKtot = 3443.0364 EPtot = -19044.8608 - BOND = 19.8019 ANGLE = 22.7972 DIHED = 11.8378 - 1-4 NB = 17.5833 1-4 EEL = -643.6718 VDWAALS = 2801.0768 - EELEC = -21274.2860 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59404.9926 - Density = 0.9992 - DV/DL = -27.4194 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 305000 TIME(PS) = 630.000 TEMP(K) = 291.45 PRESS = 0.0 - Etot = -15598.8134 EKtot = 3446.0474 EPtot = -19044.8608 - BOND = 19.8019 ANGLE = 22.7972 DIHED = 11.8378 - 1-4 NB = 17.5833 1-4 EEL = -643.6718 VDWAALS = 2801.0768 - EELEC = -21274.2860 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59404.9926 - Density = 1.0005 - DV/DL = -27.4194 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 217.71 - SC_Etot= 4.5427 SC_EKtot= 4.5427 SC_EPtot = 0.0000 - SC_BOND= 1.4015 SC_ANGLE= 4.3114 SC_DIHED = 5.6507 - SC_14NB= 0.9412 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 306000 TIME(PS) = 632.000 TEMP(K) = 291.94 PRESS = 0.0 - Etot = -15559.6789 EKtot = 3445.6985 EPtot = -19005.3774 - BOND = 21.8908 ANGLE = 15.3111 DIHED = 15.7012 - 1-4 NB = 15.7269 1-4 EEL = -643.6879 VDWAALS = 2866.1007 - EELEC = -21296.4202 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59404.9926 - Density = 0.9992 - DV/DL = -27.4596 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 306000 TIME(PS) = 632.000 TEMP(K) = 291.90 PRESS = 0.0 - Etot = -15554.0583 EKtot = 3451.3191 EPtot = -19005.3774 - BOND = 21.8908 ANGLE = 15.3111 DIHED = 15.7012 - 1-4 NB = 15.7269 1-4 EEL = -643.6879 VDWAALS = 2866.1007 - EELEC = -21296.4202 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59404.9926 - Density = 1.0005 - DV/DL = -27.4596 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 297.76 - SC_Etot= 6.2129 SC_EKtot= 6.2129 SC_EPtot = 0.0000 - SC_BOND= 1.0738 SC_ANGLE= 3.5384 SC_DIHED = 4.1561 - SC_14NB= 0.6714 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 307000 TIME(PS) = 634.000 TEMP(K) = 302.52 PRESS = 0.0 - Etot = -15544.3991 EKtot = 3570.6179 EPtot = -19115.0170 - BOND = 27.2784 ANGLE = 26.2383 DIHED = 14.8688 - 1-4 NB = 13.5103 1-4 EEL = -639.1427 VDWAALS = 2848.2412 - EELEC = -21406.0113 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59596.2117 - Density = 0.9960 - DV/DL = -34.2555 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 307000 TIME(PS) = 634.000 TEMP(K) = 302.79 PRESS = 0.0 - Etot = -15534.8400 EKtot = 3580.1770 EPtot = -19115.0170 - BOND = 27.2784 ANGLE = 26.2383 DIHED = 14.8688 - 1-4 NB = 13.5103 1-4 EEL = -639.1427 VDWAALS = 2848.2412 - EELEC = -21406.0113 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59596.2117 - Density = 0.9973 - DV/DL = -34.2555 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 487.69 - SC_Etot= 10.1760 SC_EKtot= 10.1760 SC_EPtot = 0.0000 - SC_BOND= 1.3533 SC_ANGLE= 1.4525 SC_DIHED = 4.2088 - SC_14NB= 0.5017 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 308000 TIME(PS) = 636.000 TEMP(K) = 300.82 PRESS = 0.0 - Etot = -15425.4252 EKtot = 3550.5945 EPtot = -18976.0197 - BOND = 27.2227 ANGLE = 25.4162 DIHED = 17.8148 - 1-4 NB = 15.4255 1-4 EEL = -650.9245 VDWAALS = 2834.9187 - EELEC = -21245.8932 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59523.2936 - Density = 0.9973 - DV/DL = -32.2697 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 308000 TIME(PS) = 636.000 TEMP(K) = 300.88 PRESS = 0.0 - Etot = -15418.4257 EKtot = 3557.5940 EPtot = -18976.0197 - BOND = 27.2227 ANGLE = 25.4162 DIHED = 17.8148 - 1-4 NB = 15.4255 1-4 EEL = -650.9245 VDWAALS = 2834.9187 - EELEC = -21245.8932 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59523.2936 - Density = 0.9985 - DV/DL = -32.2697 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 351.32 - SC_Etot= 7.3305 SC_EKtot= 7.3305 SC_EPtot = 0.0000 - SC_BOND= 4.1214 SC_ANGLE= 4.5574 SC_DIHED = 3.9269 - SC_14NB= 0.9444 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 309000 TIME(PS) = 638.000 TEMP(K) = 295.17 PRESS = 0.0 - Etot = -15536.9404 EKtot = 3483.8813 EPtot = -19020.8217 - BOND = 18.6296 ANGLE = 24.1750 DIHED = 16.1367 - 1-4 NB = 13.2849 1-4 EEL = -632.9736 VDWAALS = 2789.0110 - EELEC = -21249.0853 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59746.7501 - Density = 0.9935 - DV/DL = -33.3133 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 309000 TIME(PS) = 638.000 TEMP(K) = 294.99 PRESS = 0.0 - Etot = -15532.9343 EKtot = 3487.8875 EPtot = -19020.8217 - BOND = 18.6296 ANGLE = 24.1750 DIHED = 16.1367 - 1-4 NB = 13.2849 1-4 EEL = -632.9736 VDWAALS = 2789.0110 - EELEC = -21249.0853 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59746.7501 - Density = 0.9947 - DV/DL = -33.3133 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 215.28 - SC_Etot= 4.4919 SC_EKtot= 4.4919 SC_EPtot = 0.0000 - SC_BOND= 3.6268 SC_ANGLE= 5.6476 SC_DIHED = 4.2843 - SC_14NB= 0.2508 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 310000 TIME(PS) = 640.000 TEMP(K) = 302.19 PRESS = 0.0 - Etot = -15464.2322 EKtot = 3566.7686 EPtot = -19031.0008 - BOND = 19.3437 ANGLE = 24.9198 DIHED = 12.9305 - 1-4 NB = 13.9096 1-4 EEL = -642.0136 VDWAALS = 2898.6500 - EELEC = -21358.7408 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59548.5545 - Density = 0.9968 - DV/DL = -39.0684 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 310000 TIME(PS) = 640.000 TEMP(K) = 302.29 PRESS = 0.0 - Etot = -15456.7657 EKtot = 3574.2351 EPtot = -19031.0008 - BOND = 19.3437 ANGLE = 24.9198 DIHED = 12.9305 - 1-4 NB = 13.9096 1-4 EEL = -642.0136 VDWAALS = 2898.6500 - EELEC = -21358.7408 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59548.5545 - Density = 0.9981 - DV/DL = -39.0684 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 387.34 - SC_Etot= 8.0821 SC_EKtot= 8.0821 SC_EPtot = 0.0000 - SC_BOND= 3.8868 SC_ANGLE= 1.0615 SC_DIHED = 6.5134 - SC_14NB= 0.7553 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 311000 TIME(PS) = 642.000 TEMP(K) = 299.84 PRESS = 0.0 - Etot = -15508.9240 EKtot = 3538.9888 EPtot = -19047.9127 - BOND = 25.2010 ANGLE = 22.6557 DIHED = 12.2705 - 1-4 NB = 13.9929 1-4 EEL = -634.0253 VDWAALS = 2875.8137 - EELEC = -21363.8211 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59611.1094 - Density = 0.9958 - DV/DL = -32.7482 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 311000 TIME(PS) = 642.000 TEMP(K) = 299.86 PRESS = 0.0 - Etot = -15502.3785 EKtot = 3545.5342 EPtot = -19047.9127 - BOND = 25.2010 ANGLE = 22.6557 DIHED = 12.2705 - 1-4 NB = 13.9929 1-4 EEL = -634.0253 VDWAALS = 2875.8137 - EELEC = -21363.8211 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59611.1094 - Density = 0.9970 - DV/DL = -32.7482 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 348.76 - SC_Etot= 7.2770 SC_EKtot= 7.2770 SC_EPtot = 0.0000 - SC_BOND= 1.6911 SC_ANGLE= 2.2850 SC_DIHED = 6.3541 - SC_14NB= 0.5354 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 312000 TIME(PS) = 644.000 TEMP(K) = 295.62 PRESS = 0.0 - Etot = -15561.2006 EKtot = 3489.1509 EPtot = -19050.3515 - BOND = 20.6497 ANGLE = 26.2939 DIHED = 15.8957 - 1-4 NB = 16.2057 1-4 EEL = -647.0569 VDWAALS = 2868.3602 - EELEC = -21350.6998 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60087.5025 - Density = 0.9879 - DV/DL = -27.6318 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 312000 TIME(PS) = 644.000 TEMP(K) = 295.27 PRESS = 0.0 - Etot = -15559.1789 EKtot = 3491.1726 EPtot = -19050.3515 - BOND = 20.6497 ANGLE = 26.2939 DIHED = 15.8957 - 1-4 NB = 16.2057 1-4 EEL = -647.0569 VDWAALS = 2868.3602 - EELEC = -21350.6998 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60087.5025 - Density = 0.9891 - DV/DL = -27.6318 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 174.15 - SC_Etot= 3.6337 SC_EKtot= 3.6337 SC_EPtot = 0.0000 - SC_BOND= 1.5182 SC_ANGLE= 2.2433 SC_DIHED = 5.2198 - SC_14NB= 0.6409 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 313000 TIME(PS) = 646.000 TEMP(K) = 298.04 PRESS = 0.0 - Etot = -15415.5255 EKtot = 3517.7705 EPtot = -18933.2960 - BOND = 21.3714 ANGLE = 24.7992 DIHED = 27.0747 - 1-4 NB = 14.7946 1-4 EEL = -645.8651 VDWAALS = 2665.6235 - EELEC = -21041.0944 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59992.9593 - Density = 0.9894 - DV/DL = -25.9759 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 313000 TIME(PS) = 646.000 TEMP(K) = 297.97 PRESS = 0.0 - Etot = -15410.1451 EKtot = 3523.1509 EPtot = -18933.2960 - BOND = 21.3714 ANGLE = 24.7992 DIHED = 27.0747 - 1-4 NB = 14.7946 1-4 EEL = -645.8651 VDWAALS = 2665.6235 - EELEC = -21041.0944 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59992.9593 - Density = 0.9907 - DV/DL = -25.9759 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 320.61 - SC_Etot= 6.6896 SC_EKtot= 6.6896 SC_EPtot = 0.0000 - SC_BOND= 2.5907 SC_ANGLE= 3.2869 SC_DIHED = 4.8725 - SC_14NB= 0.2510 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 314000 TIME(PS) = 648.000 TEMP(K) = 291.34 PRESS = 0.0 - Etot = -15622.6786 EKtot = 3438.6697 EPtot = -19061.3483 - BOND = 19.3040 ANGLE = 20.7907 DIHED = 20.9910 - 1-4 NB = 15.0322 1-4 EEL = -646.7804 VDWAALS = 2833.6809 - EELEC = -21324.3669 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59769.1643 - Density = 0.9931 - DV/DL = -38.1143 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 314000 TIME(PS) = 648.000 TEMP(K) = 291.14 PRESS = 0.0 - Etot = -15618.9269 EKtot = 3442.4214 EPtot = -19061.3483 - BOND = 19.3040 ANGLE = 20.7907 DIHED = 20.9910 - 1-4 NB = 15.0322 1-4 EEL = -646.7804 VDWAALS = 2833.6809 - EELEC = -21324.3669 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59769.1643 - Density = 0.9944 - DV/DL = -38.1143 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 183.90 - SC_Etot= 3.8373 SC_EKtot= 3.8373 SC_EPtot = 0.0000 - SC_BOND= 1.9044 SC_ANGLE= 4.5339 SC_DIHED = 5.7970 - SC_14NB= 0.9337 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 315000 TIME(PS) = 650.000 TEMP(K) = 302.52 PRESS = 0.0 - Etot = -15315.8699 EKtot = 3570.5979 EPtot = -18886.4678 - BOND = 22.6436 ANGLE = 19.5622 DIHED = 16.7427 - 1-4 NB = 13.9830 1-4 EEL = -644.4452 VDWAALS = 2744.3596 - EELEC = -21059.3138 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60063.3225 - Density = 0.9883 - DV/DL = -40.5700 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 315000 TIME(PS) = 650.000 TEMP(K) = 302.31 PRESS = 0.0 - Etot = -15312.0484 EKtot = 3574.4194 EPtot = -18886.4678 - BOND = 22.6436 ANGLE = 19.5622 DIHED = 16.7427 - 1-4 NB = 13.9830 1-4 EEL = -644.4452 VDWAALS = 2744.3596 - EELEC = -21059.3138 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60063.3225 - Density = 0.9895 - DV/DL = -40.5700 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 243.31 - SC_Etot= 5.0767 SC_EKtot= 5.0767 SC_EPtot = 0.0000 - SC_BOND= 2.0393 SC_ANGLE= 4.2147 SC_DIHED = 5.8880 - SC_14NB= 0.4727 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 316000 TIME(PS) = 652.000 TEMP(K) = 300.09 PRESS = 0.0 - Etot = -15399.6362 EKtot = 3541.8875 EPtot = -18941.5237 - BOND = 21.0378 ANGLE = 29.7634 DIHED = 11.4935 - 1-4 NB = 12.8927 1-4 EEL = -635.1789 VDWAALS = 2801.9876 - EELEC = -21183.5198 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60011.9171 - Density = 0.9891 - DV/DL = -32.9536 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 316000 TIME(PS) = 652.000 TEMP(K) = 299.86 PRESS = 0.0 - Etot = -15396.0183 EKtot = 3545.5054 EPtot = -18941.5237 - BOND = 21.0378 ANGLE = 29.7634 DIHED = 11.4935 - 1-4 NB = 12.8927 1-4 EEL = -635.1789 VDWAALS = 2801.9876 - EELEC = -21183.5198 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60011.9171 - Density = 0.9904 - DV/DL = -32.9536 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 203.89 - SC_Etot= 4.2543 SC_EKtot= 4.2543 SC_EPtot = 0.0000 - SC_BOND= 4.2000 SC_ANGLE= 2.1973 SC_DIHED = 6.4362 - SC_14NB= 0.5477 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 317000 TIME(PS) = 654.000 TEMP(K) = 292.09 PRESS = 0.0 - Etot = -15504.7277 EKtot = 3447.5059 EPtot = -18952.2336 - BOND = 35.1658 ANGLE = 17.0113 DIHED = 18.1770 - 1-4 NB = 13.9636 1-4 EEL = -647.9460 VDWAALS = 2708.3034 - EELEC = -21096.9087 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60167.8774 - Density = 0.9866 - DV/DL = -43.6666 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 317000 TIME(PS) = 654.000 TEMP(K) = 291.90 PRESS = 0.0 - Etot = -15500.9064 EKtot = 3451.3271 EPtot = -18952.2336 - BOND = 35.1658 ANGLE = 17.0113 DIHED = 18.1770 - 1-4 NB = 13.9636 1-4 EEL = -647.9460 VDWAALS = 2708.3034 - EELEC = -21096.9087 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60167.8774 - Density = 0.9878 - DV/DL = -43.6666 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 211.29 - SC_Etot= 4.4087 SC_EKtot= 4.4087 SC_EPtot = 0.0000 - SC_BOND= 1.4682 SC_ANGLE= 2.2339 SC_DIHED = 9.1034 - SC_14NB= 0.6374 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 318000 TIME(PS) = 656.000 TEMP(K) = 298.17 PRESS = 0.0 - Etot = -15435.3446 EKtot = 3519.2358 EPtot = -18954.5804 - BOND = 20.6617 ANGLE = 13.9668 DIHED = 22.5915 - 1-4 NB = 14.8788 1-4 EEL = -638.3021 VDWAALS = 2791.9134 - EELEC = -21180.2906 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60393.8147 - Density = 0.9829 - DV/DL = -36.7436 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 318000 TIME(PS) = 656.000 TEMP(K) = 298.33 PRESS = 0.0 - Etot = -15427.2108 EKtot = 3527.3696 EPtot = -18954.5804 - BOND = 20.6617 ANGLE = 13.9668 DIHED = 22.5915 - 1-4 NB = 14.8788 1-4 EEL = -638.3021 VDWAALS = 2791.9134 - EELEC = -21180.2906 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60393.8147 - Density = 0.9841 - DV/DL = -36.7436 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 399.88 - SC_Etot= 8.3437 SC_EKtot= 8.3437 SC_EPtot = 0.0000 - SC_BOND= 2.2902 SC_ANGLE= 4.0379 SC_DIHED = 6.1561 - SC_14NB= 0.4100 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 319000 TIME(PS) = 658.000 TEMP(K) = 296.55 PRESS = 0.0 - Etot = -15467.9745 EKtot = 3500.0986 EPtot = -18968.0732 - BOND = 24.2926 ANGLE = 22.1346 DIHED = 14.6544 - 1-4 NB = 16.6395 1-4 EEL = -635.7960 VDWAALS = 2711.1586 - EELEC = -21121.1568 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60402.1866 - Density = 0.9827 - DV/DL = -34.4466 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 319000 TIME(PS) = 658.000 TEMP(K) = 296.48 PRESS = 0.0 - Etot = -15462.6122 EKtot = 3505.4609 EPtot = -18968.0732 - BOND = 24.2926 ANGLE = 22.1346 DIHED = 14.6544 - 1-4 NB = 16.6395 1-4 EEL = -635.7960 VDWAALS = 2711.1586 - EELEC = -21121.1568 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60402.1866 - Density = 0.9840 - DV/DL = -34.4466 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 322.17 - SC_Etot= 6.7223 SC_EKtot= 6.7223 SC_EPtot = 0.0000 - SC_BOND= 3.7838 SC_ANGLE= 5.6167 SC_DIHED = 4.4426 - SC_14NB= 0.7053 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 320000 TIME(PS) = 660.000 TEMP(K) = 299.97 PRESS = 0.0 - Etot = -15371.8126 EKtot = 3540.4678 EPtot = -18912.2803 - BOND = 19.3806 ANGLE = 22.6608 DIHED = 19.1016 - 1-4 NB = 14.6958 1-4 EEL = -640.1768 VDWAALS = 2845.6453 - EELEC = -21193.5876 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60428.2206 - Density = 0.9823 - DV/DL = -27.2882 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 320000 TIME(PS) = 660.000 TEMP(K) = 299.78 PRESS = 0.0 - Etot = -15367.7432 EKtot = 3544.5371 EPtot = -18912.2803 - BOND = 19.3806 ANGLE = 22.6608 DIHED = 19.1016 - 1-4 NB = 14.6958 1-4 EEL = -640.1768 VDWAALS = 2845.6453 - EELEC = -21193.5876 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60428.2206 - Density = 0.9835 - DV/DL = -27.2882 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 277.01 - SC_Etot= 5.7799 SC_EKtot= 5.7799 SC_EPtot = 0.0000 - SC_BOND= 2.3664 SC_ANGLE= 0.9631 SC_DIHED = 4.4894 - SC_14NB= 0.4709 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 321000 TIME(PS) = 662.000 TEMP(K) = 301.41 PRESS = 0.0 - Etot = -15411.9790 EKtot = 3557.4614 EPtot = -18969.4405 - BOND = 25.1304 ANGLE = 21.5477 DIHED = 14.6629 - 1-4 NB = 15.4403 1-4 EEL = -643.4891 VDWAALS = 2879.0838 - EELEC = -21281.8166 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60769.9975 - Density = 0.9768 - DV/DL = -29.1077 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 321000 TIME(PS) = 662.000 TEMP(K) = 301.39 PRESS = 0.0 - Etot = -15405.8135 EKtot = 3563.6270 EPtot = -18969.4405 - BOND = 25.1304 ANGLE = 21.5477 DIHED = 14.6629 - 1-4 NB = 15.4403 1-4 EEL = -643.4891 VDWAALS = 2879.0838 - EELEC = -21281.8166 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60769.9975 - Density = 0.9780 - DV/DL = -29.1077 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 367.29 - SC_Etot= 7.6636 SC_EKtot= 7.6636 SC_EPtot = 0.0000 - SC_BOND= 3.0855 SC_ANGLE= 5.4973 SC_DIHED = 6.7963 - SC_14NB= 0.5947 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 322000 TIME(PS) = 664.000 TEMP(K) = 299.52 PRESS = 0.0 - Etot = -15601.5384 EKtot = 3535.1572 EPtot = -19136.6956 - BOND = 17.4779 ANGLE = 20.7078 DIHED = 11.8457 - 1-4 NB = 15.5692 1-4 EEL = -635.4115 VDWAALS = 2983.1160 - EELEC = -21550.0008 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60173.7485 - Density = 0.9865 - DV/DL = -31.9009 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 322000 TIME(PS) = 664.000 TEMP(K) = 299.60 PRESS = 0.0 - Etot = -15594.3089 EKtot = 3542.3867 EPtot = -19136.6956 - BOND = 17.4779 ANGLE = 20.7078 DIHED = 11.8457 - 1-4 NB = 15.5692 1-4 EEL = -635.4115 VDWAALS = 2983.1160 - EELEC = -21550.0008 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60173.7485 - Density = 0.9877 - DV/DL = -31.9009 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 374.26 - SC_Etot= 7.8091 SC_EKtot= 7.8091 SC_EPtot = 0.0000 - SC_BOND= 7.6322 SC_ANGLE= 2.7124 SC_DIHED = 6.8244 - SC_14NB= 0.6637 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 323000 TIME(PS) = 666.000 TEMP(K) = 301.76 PRESS = 0.0 - Etot = -15500.9404 EKtot = 3561.6511 EPtot = -19062.5916 - BOND = 23.8677 ANGLE = 18.8420 DIHED = 15.8462 - 1-4 NB = 17.3276 1-4 EEL = -641.4404 VDWAALS = 2858.9064 - EELEC = -21355.9411 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60351.1788 - Density = 0.9836 - DV/DL = -24.1585 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 323000 TIME(PS) = 666.000 TEMP(K) = 301.71 PRESS = 0.0 - Etot = -15495.1963 EKtot = 3567.3953 EPtot = -19062.5916 - BOND = 23.8677 ANGLE = 18.8420 DIHED = 15.8462 - 1-4 NB = 17.3276 1-4 EEL = -641.4404 VDWAALS = 2858.9064 - EELEC = -21355.9411 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60351.1788 - Density = 0.9848 - DV/DL = -24.1585 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 284.05 - SC_Etot= 5.9269 SC_EKtot= 5.9269 SC_EPtot = 0.0000 - SC_BOND= 1.7706 SC_ANGLE= 3.5631 SC_DIHED = 3.8303 - SC_14NB= 0.7219 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 324000 TIME(PS) = 668.000 TEMP(K) = 293.08 PRESS = 0.0 - Etot = -15581.3368 EKtot = 3459.1577 EPtot = -19040.4945 - BOND = 21.2807 ANGLE = 23.4930 DIHED = 15.3890 - 1-4 NB = 16.0865 1-4 EEL = -646.2658 VDWAALS = 2819.6929 - EELEC = -21290.1707 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59756.0021 - Density = 0.9934 - DV/DL = -42.1725 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 324000 TIME(PS) = 668.000 TEMP(K) = 292.74 PRESS = 0.0 - Etot = -15579.1580 EKtot = 3461.3364 EPtot = -19040.4945 - BOND = 21.2807 ANGLE = 23.4930 DIHED = 15.3890 - 1-4 NB = 16.0865 1-4 EEL = -646.2658 VDWAALS = 2819.6929 - EELEC = -21290.1707 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59756.0021 - Density = 0.9946 - DV/DL = -42.1725 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 109.56 - SC_Etot= 2.2861 SC_EKtot= 2.2861 SC_EPtot = 0.0000 - SC_BOND= 1.3466 SC_ANGLE= 5.0798 SC_DIHED = 4.2918 - SC_14NB= 0.6547 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 325000 TIME(PS) = 670.000 TEMP(K) = 293.94 PRESS = 0.0 - Etot = -15558.6787 EKtot = 3469.3953 EPtot = -19028.0740 - BOND = 18.3586 ANGLE = 20.6885 DIHED = 13.6825 - 1-4 NB = 13.6726 1-4 EEL = -632.8306 VDWAALS = 2825.5256 - EELEC = -21287.1713 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59737.8466 - Density = 0.9937 - DV/DL = -43.5573 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 325000 TIME(PS) = 670.000 TEMP(K) = 293.93 PRESS = 0.0 - Etot = -15552.7285 EKtot = 3475.3455 EPtot = -19028.0740 - BOND = 18.3586 ANGLE = 20.6885 DIHED = 13.6825 - 1-4 NB = 13.6726 1-4 EEL = -632.8306 VDWAALS = 2825.5256 - EELEC = -21287.1713 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59737.8466 - Density = 0.9949 - DV/DL = -43.5573 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 298.32 - SC_Etot= 6.2246 SC_EKtot= 6.2246 SC_EPtot = 0.0000 - SC_BOND= 5.1240 SC_ANGLE= 3.0500 SC_DIHED = 7.7823 - SC_14NB= 0.3733 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 326000 TIME(PS) = 672.000 TEMP(K) = 303.88 PRESS = 0.0 - Etot = -15325.5713 EKtot = 3586.6597 EPtot = -18912.2309 - BOND = 25.5404 ANGLE = 21.3895 DIHED = 19.2196 - 1-4 NB = 13.5744 1-4 EEL = -639.9609 VDWAALS = 2605.6284 - EELEC = -20957.6223 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60244.4929 - Density = 0.9853 - DV/DL = -26.0234 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 326000 TIME(PS) = 672.000 TEMP(K) = 303.88 PRESS = 0.0 - Etot = -15319.2759 EKtot = 3592.9551 EPtot = -18912.2309 - BOND = 25.5404 ANGLE = 21.3895 DIHED = 19.2196 - 1-4 NB = 13.5744 1-4 EEL = -639.9609 VDWAALS = 2605.6284 - EELEC = -20957.6223 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60244.4929 - Density = 0.9865 - DV/DL = -26.0234 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 308.56 - SC_Etot= 6.4382 SC_EKtot= 6.4382 SC_EPtot = 0.0000 - SC_BOND= 2.0410 SC_ANGLE= 2.6852 SC_DIHED = 3.3962 - SC_14NB= 0.5376 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 327000 TIME(PS) = 674.000 TEMP(K) = 301.76 PRESS = 0.0 - Etot = -15476.8340 EKtot = 3561.7046 EPtot = -19038.5386 - BOND = 29.4989 ANGLE = 25.8428 DIHED = 16.6226 - 1-4 NB = 15.1624 1-4 EEL = -632.3524 VDWAALS = 2854.3655 - EELEC = -21347.6783 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59721.6472 - Density = 0.9939 - DV/DL = -38.5349 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 327000 TIME(PS) = 674.000 TEMP(K) = 301.42 PRESS = 0.0 - Etot = -15474.6631 EKtot = 3563.8755 EPtot = -19038.5386 - BOND = 29.4989 ANGLE = 25.8428 DIHED = 16.6226 - 1-4 NB = 15.1624 1-4 EEL = -632.3524 VDWAALS = 2854.3655 - EELEC = -21347.6783 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59721.6472 - Density = 0.9952 - DV/DL = -38.5349 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 126.26 - SC_Etot= 2.6344 SC_EKtot= 2.6344 SC_EPtot = 0.0000 - SC_BOND= 1.7279 SC_ANGLE= 1.1520 SC_DIHED = 7.1574 - SC_14NB= 0.6587 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 328000 TIME(PS) = 676.000 TEMP(K) = 298.93 PRESS = 0.0 - Etot = -15500.0701 EKtot = 3528.2502 EPtot = -19028.3204 - BOND = 19.2328 ANGLE = 21.2981 DIHED = 16.9783 - 1-4 NB = 13.3095 1-4 EEL = -630.0274 VDWAALS = 2774.9110 - EELEC = -21244.0227 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59232.7679 - Density = 1.0021 - DV/DL = -32.0979 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 328000 TIME(PS) = 676.000 TEMP(K) = 298.75 PRESS = 0.0 - Etot = -15495.9586 EKtot = 3532.3618 EPtot = -19028.3204 - BOND = 19.2328 ANGLE = 21.2981 DIHED = 16.9783 - 1-4 NB = 13.3095 1-4 EEL = -630.0274 VDWAALS = 2774.9110 - EELEC = -21244.0227 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59232.7679 - Density = 1.0034 - DV/DL = -32.0979 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 202.04 - SC_Etot= 4.2158 SC_EKtot= 4.2158 SC_EPtot = 0.0000 - SC_BOND= 1.1653 SC_ANGLE= 5.6149 SC_DIHED = 4.8808 - SC_14NB= 0.0547 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 329000 TIME(PS) = 678.000 TEMP(K) = 304.76 PRESS = 0.0 - Etot = -15502.6022 EKtot = 3597.1079 EPtot = -19099.7101 - BOND = 28.4121 ANGLE = 25.7825 DIHED = 16.1380 - 1-4 NB = 14.9909 1-4 EEL = -642.0473 VDWAALS = 2730.2532 - EELEC = -21273.2395 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59641.6833 - Density = 0.9953 - DV/DL = -41.5295 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 329000 TIME(PS) = 678.000 TEMP(K) = 304.50 PRESS = 0.0 - Etot = -15499.3574 EKtot = 3600.3528 EPtot = -19099.7101 - BOND = 28.4121 ANGLE = 25.7825 DIHED = 16.1380 - 1-4 NB = 14.9909 1-4 EEL = -642.0473 VDWAALS = 2730.2532 - EELEC = -21273.2395 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59641.6833 - Density = 0.9965 - DV/DL = -41.5295 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 224.36 - SC_Etot= 4.6814 SC_EKtot= 4.6814 SC_EPtot = 0.0000 - SC_BOND= 1.5044 SC_ANGLE= 1.4456 SC_DIHED = 8.9634 - SC_14NB= 0.3156 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 330000 TIME(PS) = 680.000 TEMP(K) = 296.91 PRESS = 0.0 - Etot = -15572.4236 EKtot = 3504.4185 EPtot = -19076.8420 - BOND = 22.8467 ANGLE = 23.6515 DIHED = 17.9798 - 1-4 NB = 14.5580 1-4 EEL = -635.9678 VDWAALS = 2718.8390 - EELEC = -21238.7492 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59576.3948 - Density = 0.9964 - DV/DL = -31.8912 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 330000 TIME(PS) = 680.000 TEMP(K) = 296.85 PRESS = 0.0 - Etot = -15566.9699 EKtot = 3509.8721 EPtot = -19076.8420 - BOND = 22.8467 ANGLE = 23.6515 DIHED = 17.9798 - 1-4 NB = 14.5580 1-4 EEL = -635.9678 VDWAALS = 2718.8390 - EELEC = -21238.7492 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59576.3948 - Density = 0.9976 - DV/DL = -31.8912 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 291.44 - SC_Etot= 6.0811 SC_EKtot= 6.0811 SC_EPtot = 0.0000 - SC_BOND= 2.1539 SC_ANGLE= 2.2198 SC_DIHED = 8.1871 - SC_14NB= 0.4957 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 331000 TIME(PS) = 682.000 TEMP(K) = 297.63 PRESS = 0.0 - Etot = -15450.4606 EKtot = 3512.9114 EPtot = -18963.3720 - BOND = 22.7339 ANGLE = 14.8237 DIHED = 16.4474 - 1-4 NB = 14.7669 1-4 EEL = -638.0066 VDWAALS = 2684.0989 - EELEC = -21078.2361 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60097.1354 - Density = 0.9877 - DV/DL = -25.3712 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 331000 TIME(PS) = 682.000 TEMP(K) = 297.51 PRESS = 0.0 - Etot = -15445.7348 EKtot = 3517.6372 EPtot = -18963.3720 - BOND = 22.7339 ANGLE = 14.8237 DIHED = 16.4474 - 1-4 NB = 14.7669 1-4 EEL = -638.0066 VDWAALS = 2684.0989 - EELEC = -21078.2361 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60097.1354 - Density = 0.9889 - DV/DL = -25.3712 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 278.49 - SC_Etot= 5.8108 SC_EKtot= 5.8108 SC_EPtot = 0.0000 - SC_BOND= 3.1161 SC_ANGLE= 2.0873 SC_DIHED = 4.3128 - SC_14NB= 0.6386 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 332000 TIME(PS) = 684.000 TEMP(K) = 300.85 PRESS = 0.0 - Etot = -15444.9266 EKtot = 3550.9197 EPtot = -18995.8463 - BOND = 32.4027 ANGLE = 20.1979 DIHED = 21.4143 - 1-4 NB = 18.0992 1-4 EEL = -644.0481 VDWAALS = 2932.4268 - EELEC = -21376.3391 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60429.3039 - Density = 0.9823 - DV/DL = -30.5274 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 332000 TIME(PS) = 684.000 TEMP(K) = 300.80 PRESS = 0.0 - Etot = -15439.1969 EKtot = 3556.6494 EPtot = -18995.8463 - BOND = 32.4027 ANGLE = 20.1979 DIHED = 21.4143 - 1-4 NB = 18.0992 1-4 EEL = -644.0481 VDWAALS = 2932.4268 - EELEC = -21376.3391 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60429.3039 - Density = 0.9835 - DV/DL = -30.5274 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 305.21 - SC_Etot= 6.3683 SC_EKtot= 6.3683 SC_EPtot = 0.0000 - SC_BOND= 3.8290 SC_ANGLE= 2.7530 SC_DIHED = 4.8192 - SC_14NB= 0.4706 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 333000 TIME(PS) = 686.000 TEMP(K) = 300.27 PRESS = 0.0 - Etot = -15464.1233 EKtot = 3544.0896 EPtot = -19008.2129 - BOND = 23.5843 ANGLE = 19.7976 DIHED = 22.8326 - 1-4 NB = 13.3273 1-4 EEL = -642.0326 VDWAALS = 2702.1840 - EELEC = -21147.9062 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60422.8415 - Density = 0.9824 - DV/DL = -29.4447 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 333000 TIME(PS) = 686.000 TEMP(K) = 300.17 PRESS = 0.0 - Etot = -15459.0186 EKtot = 3549.1943 EPtot = -19008.2129 - BOND = 23.5843 ANGLE = 19.7976 DIHED = 22.8326 - 1-4 NB = 13.3273 1-4 EEL = -642.0326 VDWAALS = 2702.1840 - EELEC = -21147.9062 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60422.8415 - Density = 0.9836 - DV/DL = -29.4447 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 248.89 - SC_Etot= 5.1933 SC_EKtot= 5.1933 SC_EPtot = 0.0000 - SC_BOND= 3.1375 SC_ANGLE= 1.3443 SC_DIHED = 6.0451 - SC_14NB= 0.4240 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 334000 TIME(PS) = 688.000 TEMP(K) = 295.96 PRESS = 0.0 - Etot = -15527.8400 EKtot = 3493.1572 EPtot = -19020.9972 - BOND = 32.7862 ANGLE = 28.4972 DIHED = 13.7414 - 1-4 NB = 13.8082 1-4 EEL = -637.1678 VDWAALS = 2672.1129 - EELEC = -21144.7753 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60939.2463 - Density = 0.9741 - DV/DL = -18.0843 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 334000 TIME(PS) = 688.000 TEMP(K) = 295.89 PRESS = 0.0 - Etot = -15522.4679 EKtot = 3498.5293 EPtot = -19020.9972 - BOND = 32.7862 ANGLE = 28.4972 DIHED = 13.7414 - 1-4 NB = 13.8082 1-4 EEL = -637.1678 VDWAALS = 2672.1129 - EELEC = -21144.7753 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60939.2463 - Density = 0.9753 - DV/DL = -18.0843 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 307.20 - SC_Etot= 6.4099 SC_EKtot= 6.4099 SC_EPtot = 0.0000 - SC_BOND= 3.6883 SC_ANGLE= 2.7871 SC_DIHED = 3.4949 - SC_14NB= 0.9235 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 335000 TIME(PS) = 690.000 TEMP(K) = 299.07 PRESS = 0.0 - Etot = -15468.6762 EKtot = 3529.8887 EPtot = -18998.5649 - BOND = 25.3250 ANGLE = 16.2939 DIHED = 24.9464 - 1-4 NB = 14.8087 1-4 EEL = -638.4616 VDWAALS = 2750.3735 - EELEC = -21191.8508 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60344.9611 - Density = 0.9837 - DV/DL = -23.7349 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 335000 TIME(PS) = 690.000 TEMP(K) = 298.93 PRESS = 0.0 - Etot = -15464.1278 EKtot = 3534.4370 EPtot = -18998.5649 - BOND = 25.3250 ANGLE = 16.2939 DIHED = 24.9464 - 1-4 NB = 14.8087 1-4 EEL = -638.4616 VDWAALS = 2750.3735 - EELEC = -21191.8508 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60344.9611 - Density = 0.9849 - DV/DL = -23.7349 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 246.76 - SC_Etot= 5.1488 SC_EKtot= 5.1488 SC_EPtot = 0.0000 - SC_BOND= 6.3623 SC_ANGLE= 5.1131 SC_DIHED = 4.5268 - SC_14NB= 0.3209 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 336000 TIME(PS) = 692.000 TEMP(K) = 297.25 PRESS = 0.0 - Etot = -15547.0681 EKtot = 3508.4629 EPtot = -19055.5310 - BOND = 25.3082 ANGLE = 18.1833 DIHED = 19.6042 - 1-4 NB = 13.0934 1-4 EEL = -638.5187 VDWAALS = 2772.4489 - EELEC = -21265.6501 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59720.3145 - Density = 0.9940 - DV/DL = -36.8834 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 336000 TIME(PS) = 692.000 TEMP(K) = 297.43 PRESS = 0.0 - Etot = -15538.7580 EKtot = 3516.7729 EPtot = -19055.5310 - BOND = 25.3082 ANGLE = 18.1833 DIHED = 19.6042 - 1-4 NB = 13.0934 1-4 EEL = -638.5187 VDWAALS = 2772.4489 - EELEC = -21265.6501 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59720.3145 - Density = 0.9952 - DV/DL = -36.8834 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 433.29 - SC_Etot= 9.0408 SC_EKtot= 9.0408 SC_EPtot = 0.0000 - SC_BOND= 3.1058 SC_ANGLE= 1.8378 SC_DIHED = 6.2622 - SC_14NB= 0.6018 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 337000 TIME(PS) = 694.000 TEMP(K) = 297.32 PRESS = 0.0 - Etot = -15627.3766 EKtot = 3509.1980 EPtot = -19136.5746 - BOND = 27.3058 ANGLE = 31.9534 DIHED = 18.4647 - 1-4 NB = 15.4713 1-4 EEL = -633.2560 VDWAALS = 2921.3312 - EELEC = -21517.8449 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59463.3293 - Density = 0.9983 - DV/DL = -27.6843 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 337000 TIME(PS) = 694.000 TEMP(K) = 297.49 PRESS = 0.0 - Etot = -15619.0968 EKtot = 3517.4778 EPtot = -19136.5746 - BOND = 27.3058 ANGLE = 31.9534 DIHED = 18.4647 - 1-4 NB = 15.4713 1-4 EEL = -633.2560 VDWAALS = 2921.3312 - EELEC = -21517.8449 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59463.3293 - Density = 0.9995 - DV/DL = -27.6843 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 404.87 - SC_Etot= 8.4477 SC_EKtot= 8.4477 SC_EPtot = 0.0000 - SC_BOND= 2.9407 SC_ANGLE= 3.0705 SC_DIHED = 4.8269 - SC_14NB= 0.3501 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 338000 TIME(PS) = 696.000 TEMP(K) = 296.46 PRESS = 0.0 - Etot = -15624.3056 EKtot = 3499.1528 EPtot = -19123.4585 - BOND = 22.8134 ANGLE = 22.9595 DIHED = 15.4142 - 1-4 NB = 15.0429 1-4 EEL = -639.6723 VDWAALS = 2764.7031 - EELEC = -21324.7193 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60065.4555 - Density = 0.9882 - DV/DL = -41.2625 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 338000 TIME(PS) = 696.000 TEMP(K) = 296.32 PRESS = 0.0 - Etot = -15619.8847 EKtot = 3503.5737 EPtot = -19123.4585 - BOND = 22.8134 ANGLE = 22.9595 DIHED = 15.4142 - 1-4 NB = 15.0429 1-4 EEL = -639.6723 VDWAALS = 2764.7031 - EELEC = -21324.7193 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60065.4555 - Density = 0.9895 - DV/DL = -41.2625 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 247.99 - SC_Etot= 5.1744 SC_EKtot= 5.1744 SC_EPtot = 0.0000 - SC_BOND= 0.7142 SC_ANGLE= 1.9800 SC_DIHED = 7.9661 - SC_14NB= 0.8669 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 339000 TIME(PS) = 698.000 TEMP(K) = 298.63 PRESS = 0.0 - Etot = -15572.1078 EKtot = 3524.7173 EPtot = -19096.8250 - BOND = 20.3484 ANGLE = 19.0609 DIHED = 19.2217 - 1-4 NB = 16.4440 1-4 EEL = -650.4634 VDWAALS = 2806.9733 - EELEC = -21328.4100 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60005.1299 - Density = 0.9892 - DV/DL = -23.7341 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 339000 TIME(PS) = 698.000 TEMP(K) = 298.45 PRESS = 0.0 - Etot = -15568.0575 EKtot = 3528.7676 EPtot = -19096.8250 - BOND = 20.3484 ANGLE = 19.0609 DIHED = 19.2217 - 1-4 NB = 16.4440 1-4 EEL = -650.4634 VDWAALS = 2806.9733 - EELEC = -21328.4100 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60005.1299 - Density = 0.9905 - DV/DL = -23.7341 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 213.46 - SC_Etot= 4.4539 SC_EKtot= 4.4539 SC_EPtot = 0.0000 - SC_BOND= 0.9932 SC_ANGLE= 4.3989 SC_DIHED = 4.0519 - SC_14NB= 0.5543 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 340000 TIME(PS) = 700.000 TEMP(K) = 303.77 PRESS = 0.0 - Etot = -15371.6587 EKtot = 3585.4314 EPtot = -18957.0901 - BOND = 22.6478 ANGLE = 24.6136 DIHED = 20.3299 - 1-4 NB = 15.4187 1-4 EEL = -642.7814 VDWAALS = 2811.7419 - EELEC = -21209.0606 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59960.3706 - Density = 0.9900 - DV/DL = -41.2664 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 340000 TIME(PS) = 700.000 TEMP(K) = 303.63 PRESS = 0.0 - Etot = -15367.0198 EKtot = 3590.0703 EPtot = -18957.0901 - BOND = 22.6478 ANGLE = 24.6136 DIHED = 20.3299 - 1-4 NB = 15.4187 1-4 EEL = -642.7814 VDWAALS = 2811.7419 - EELEC = -21209.0606 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59960.3706 - Density = 0.9912 - DV/DL = -41.2664 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 293.89 - SC_Etot= 6.1321 SC_EKtot= 6.1321 SC_EPtot = 0.0000 - SC_BOND= 3.7622 SC_ANGLE= 5.6473 SC_DIHED = 3.7341 - SC_14NB= 0.2501 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 341000 TIME(PS) = 702.000 TEMP(K) = 293.94 PRESS = 0.0 - Etot = -15538.1378 EKtot = 3469.3281 EPtot = -19007.4659 - BOND = 25.5544 ANGLE = 23.8699 DIHED = 17.1109 - 1-4 NB = 15.5812 1-4 EEL = -644.3384 VDWAALS = 2730.0513 - EELEC = -21175.2953 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60208.5046 - Density = 0.9859 - DV/DL = -36.7404 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 341000 TIME(PS) = 702.000 TEMP(K) = 293.90 PRESS = 0.0 - Etot = -15532.4622 EKtot = 3475.0037 EPtot = -19007.4659 - BOND = 25.5544 ANGLE = 23.8699 DIHED = 17.1109 - 1-4 NB = 15.5812 1-4 EEL = -644.3384 VDWAALS = 2730.0513 - EELEC = -21175.2953 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60208.5046 - Density = 0.9871 - DV/DL = -36.7404 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 331.07 - SC_Etot= 6.9079 SC_EKtot= 6.9079 SC_EPtot = 0.0000 - SC_BOND= 2.3786 SC_ANGLE= 8.4299 SC_DIHED = 5.0595 - SC_14NB= 0.0173 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 342000 TIME(PS) = 704.000 TEMP(K) = 299.18 PRESS = 0.0 - Etot = -15462.5466 EKtot = 3531.1548 EPtot = -18993.7014 - BOND = 21.1556 ANGLE = 19.1463 DIHED = 13.8768 - 1-4 NB = 16.1760 1-4 EEL = -641.1273 VDWAALS = 2807.3205 - EELEC = -21230.2493 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59742.4582 - Density = 0.9936 - DV/DL = -29.7611 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 342000 TIME(PS) = 704.000 TEMP(K) = 299.14 PRESS = 0.0 - Etot = -15456.6960 EKtot = 3537.0054 EPtot = -18993.7014 - BOND = 21.1556 ANGLE = 19.1463 DIHED = 13.8768 - 1-4 NB = 16.1760 1-4 EEL = -641.1273 VDWAALS = 2807.3205 - EELEC = -21230.2493 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59742.4582 - Density = 0.9948 - DV/DL = -29.7611 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 318.94 - SC_Etot= 6.6549 SC_EKtot= 6.6549 SC_EPtot = 0.0000 - SC_BOND= 2.2909 SC_ANGLE= 3.0042 SC_DIHED = 3.4214 - SC_14NB= 0.6538 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 343000 TIME(PS) = 706.000 TEMP(K) = 299.77 PRESS = 0.0 - Etot = -15407.8865 EKtot = 3538.1792 EPtot = -18946.0657 - BOND = 19.5831 ANGLE = 21.2295 DIHED = 12.7012 - 1-4 NB = 14.5296 1-4 EEL = -641.5894 VDWAALS = 2761.3860 - EELEC = -21133.9057 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60471.2483 - Density = 0.9816 - DV/DL = -31.1956 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 343000 TIME(PS) = 706.000 TEMP(K) = 299.77 PRESS = 0.0 - Etot = -15401.6150 EKtot = 3544.4507 EPtot = -18946.0657 - BOND = 19.5831 ANGLE = 21.2295 DIHED = 12.7012 - 1-4 NB = 14.5296 1-4 EEL = -641.5894 VDWAALS = 2761.3860 - EELEC = -21133.9057 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60471.2483 - Density = 0.9828 - DV/DL = -31.1956 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 318.40 - SC_Etot= 6.6437 SC_EKtot= 6.6437 SC_EPtot = 0.0000 - SC_BOND= 3.5006 SC_ANGLE= 3.7984 SC_DIHED = 5.0317 - SC_14NB= 0.5740 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 344000 TIME(PS) = 708.000 TEMP(K) = 297.03 PRESS = 0.0 - Etot = -15417.6332 EKtot = 3505.8359 EPtot = -18923.4692 - BOND = 17.4420 ANGLE = 19.2662 DIHED = 18.1355 - 1-4 NB = 14.6260 1-4 EEL = -639.2900 VDWAALS = 2769.2417 - EELEC = -21122.8905 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61027.1435 - Density = 0.9727 - DV/DL = -26.7983 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 344000 TIME(PS) = 708.000 TEMP(K) = 297.10 PRESS = 0.0 - Etot = -15410.6733 EKtot = 3512.7959 EPtot = -18923.4692 - BOND = 17.4420 ANGLE = 19.2662 DIHED = 18.1355 - 1-4 NB = 14.6260 1-4 EEL = -639.2900 VDWAALS = 2769.2417 - EELEC = -21122.8905 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61027.1435 - Density = 0.9739 - DV/DL = -26.7983 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 351.38 - SC_Etot= 7.3316 SC_EKtot= 7.3316 SC_EPtot = 0.0000 - SC_BOND= 4.4999 SC_ANGLE= 0.7652 SC_DIHED = 4.1518 - SC_14NB= 0.5190 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 345000 TIME(PS) = 710.000 TEMP(K) = 296.11 PRESS = 0.0 - Etot = -15477.5285 EKtot = 3494.9182 EPtot = -18972.4467 - BOND = 20.1267 ANGLE = 23.4131 DIHED = 17.7338 - 1-4 NB = 16.0698 1-4 EEL = -642.8829 VDWAALS = 2701.8669 - EELEC = -21108.7742 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60805.7814 - Density = 0.9762 - DV/DL = -24.6467 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 345000 TIME(PS) = 710.000 TEMP(K) = 296.00 PRESS = 0.0 - Etot = -15472.5873 EKtot = 3499.8594 EPtot = -18972.4467 - BOND = 20.1267 ANGLE = 23.4131 DIHED = 17.7338 - 1-4 NB = 16.0698 1-4 EEL = -642.8829 VDWAALS = 2701.8669 - EELEC = -21108.7742 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60805.7814 - Density = 0.9774 - DV/DL = -24.6467 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 254.06 - SC_Etot= 5.3010 SC_EKtot= 5.3010 SC_EPtot = 0.0000 - SC_BOND= 3.4017 SC_ANGLE= 3.2129 SC_DIHED = 4.7466 - SC_14NB= 0.4955 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 346000 TIME(PS) = 712.000 TEMP(K) = 299.53 PRESS = 0.0 - Etot = -15472.9301 EKtot = 3535.3320 EPtot = -19008.2622 - BOND = 25.7516 ANGLE = 18.9024 DIHED = 13.4908 - 1-4 NB = 14.6054 1-4 EEL = -640.6010 VDWAALS = 2819.7164 - EELEC = -21260.1278 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60281.2081 - Density = 0.9847 - DV/DL = -33.5983 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 346000 TIME(PS) = 712.000 TEMP(K) = 299.36 PRESS = 0.0 - Etot = -15468.6343 EKtot = 3539.6279 EPtot = -19008.2622 - BOND = 25.7516 ANGLE = 18.9024 DIHED = 13.4908 - 1-4 NB = 14.6054 1-4 EEL = -640.6010 VDWAALS = 2819.7164 - EELEC = -21260.1278 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60281.2081 - Density = 0.9859 - DV/DL = -33.5983 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 257.40 - SC_Etot= 5.3708 SC_EKtot= 5.3708 SC_EPtot = 0.0000 - SC_BOND= 1.1447 SC_ANGLE= 5.0964 SC_DIHED = 5.2551 - SC_14NB= 0.7362 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 347000 TIME(PS) = 714.000 TEMP(K) = 296.27 PRESS = 0.0 - Etot = -15548.0100 EKtot = 3496.7974 EPtot = -19044.8073 - BOND = 18.2231 ANGLE = 16.7338 DIHED = 17.1971 - 1-4 NB = 15.0910 1-4 EEL = -636.6056 VDWAALS = 2920.4442 - EELEC = -21395.8910 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60024.8764 - Density = 0.9889 - DV/DL = -32.2787 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 347000 TIME(PS) = 714.000 TEMP(K) = 296.18 PRESS = 0.0 - Etot = -15542.8208 EKtot = 3501.9866 EPtot = -19044.8073 - BOND = 18.2231 ANGLE = 16.7338 DIHED = 17.1971 - 1-4 NB = 15.0910 1-4 EEL = -636.6056 VDWAALS = 2920.4442 - EELEC = -21395.8910 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60024.8764 - Density = 0.9901 - DV/DL = -32.2787 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 255.27 - SC_Etot= 5.3264 SC_EKtot= 5.3264 SC_EPtot = 0.0000 - SC_BOND= 5.7056 SC_ANGLE= 4.9528 SC_DIHED = 4.3830 - SC_14NB= 1.0674 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 348000 TIME(PS) = 716.000 TEMP(K) = 296.31 PRESS = 0.0 - Etot = -15602.0435 EKtot = 3497.3694 EPtot = -19099.4129 - BOND = 33.7669 ANGLE = 29.0298 DIHED = 16.8112 - 1-4 NB = 14.7873 1-4 EEL = -644.0907 VDWAALS = 2794.5208 - EELEC = -21344.2382 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59277.3898 - Density = 1.0014 - DV/DL = -14.8718 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 348000 TIME(PS) = 716.000 TEMP(K) = 296.10 PRESS = 0.0 - Etot = -15598.4398 EKtot = 3500.9731 EPtot = -19099.4129 - BOND = 33.7669 ANGLE = 29.0298 DIHED = 16.8112 - 1-4 NB = 14.7873 1-4 EEL = -644.0907 VDWAALS = 2794.5208 - EELEC = -21344.2382 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59277.3898 - Density = 1.0026 - DV/DL = -14.8718 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 216.14 - SC_Etot= 4.5099 SC_EKtot= 4.5099 SC_EPtot = 0.0000 - SC_BOND= 0.5183 SC_ANGLE= 4.7586 SC_DIHED = 3.2578 - SC_14NB= 0.4485 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 349000 TIME(PS) = 718.000 TEMP(K) = 295.72 PRESS = 0.0 - Etot = -15520.0161 EKtot = 3490.3411 EPtot = -19010.3572 - BOND = 28.1638 ANGLE = 17.0979 DIHED = 17.2896 - 1-4 NB = 17.4798 1-4 EEL = -646.1616 VDWAALS = 2820.3888 - EELEC = -21264.6156 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59770.8599 - Density = 0.9931 - DV/DL = -27.5729 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 349000 TIME(PS) = 718.000 TEMP(K) = 295.60 PRESS = 0.0 - Etot = -15515.2996 EKtot = 3495.0576 EPtot = -19010.3572 - BOND = 28.1638 ANGLE = 17.0979 DIHED = 17.2896 - 1-4 NB = 17.4798 1-4 EEL = -646.1616 VDWAALS = 2820.3888 - EELEC = -21264.6156 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59770.8599 - Density = 0.9943 - DV/DL = -27.5729 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 256.47 - SC_Etot= 5.3514 SC_EKtot= 5.3514 SC_EPtot = 0.0000 - SC_BOND= 2.5497 SC_ANGLE= 1.5263 SC_DIHED = 4.4221 - SC_14NB= 0.5714 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 296.12 PRESS = 0.0 - Etot = -15690.2714 EKtot = 3495.0364 EPtot = -19185.3078 - BOND = 23.6895 ANGLE = 18.1671 DIHED = 14.4463 - 1-4 NB = 14.6958 1-4 EEL = -643.0896 VDWAALS = 2740.0338 - EELEC = -21353.2507 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60111.0600 - Density = 0.9875 - DV/DL = -26.9066 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 296.15 PRESS = 0.0 - Etot = -15683.7409 EKtot = 3501.5669 EPtot = -19185.3078 - BOND = 23.6895 ANGLE = 18.1671 DIHED = 14.4463 - 1-4 NB = 14.6958 1-4 EEL = -643.0896 VDWAALS = 2740.0338 - EELEC = -21353.2507 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60111.0600 - Density = 0.9887 - DV/DL = -26.9066 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 321.03 - SC_Etot= 6.6985 SC_EKtot= 6.6985 SC_EPtot = 0.0000 - SC_BOND= 2.3353 SC_ANGLE= 5.0037 SC_DIHED = 2.8523 - SC_14NB= 0.4558 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 298.70 PRESS = 0.0 - Etot = -15500.2899 EKtot = 3525.5047 EPtot = -19025.7946 - BOND = 22.8695 ANGLE = 20.6865 DIHED = 17.4439 - 1-4 NB = 15.0887 1-4 EEL = -639.7822 VDWAALS = 2783.3011 - EELEC = -21245.4020 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60015.5507 - Density = 0.9891 - DV/DL = -32.3486 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.95 PRESS = 0.0 - Etot = 88.3590 EKtot = 46.6489 EPtot = 71.9551 - BOND = 3.8106 ANGLE = 3.6737 DIHED = 3.4040 - 1-4 NB = 1.4270 1-4 EEL = 4.3384 VDWAALS = 68.1899 - EELEC = 112.1803 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 460.2249 - Density = 0.0076 - DV/DL = 7.5478 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 298.63 PRESS = 0.0 - Etot = -15494.8446 EKtot = 3530.9500 EPtot = -19025.7946 - BOND = 22.8695 ANGLE = 20.6865 DIHED = 17.4439 - 1-4 NB = 15.0887 1-4 EEL = -639.7822 VDWAALS = 2783.3011 - EELEC = -21245.4020 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60015.5507 - Density = 0.9903 - DV/DL = -32.3486 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 295.95 - SC_Etot= 17.9583 SC_EKtot= 6.1752 SC_EPtot = 11.7831 - SC_BOND= 2.8371 SC_ANGLE= 3.3150 SC_DIHED = 5.1456 - SC_14NB= 0.6047 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.95 PRESS = 0.0 - Etot = 88.3812 EKtot = 46.7522 EPtot = 71.9551 - BOND = 3.8106 ANGLE = 3.6737 DIHED = 3.4040 - 1-4 NB = 1.4270 1-4 EEL = 4.3384 VDWAALS = 68.1899 - EELEC = 112.1803 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 460.2249 - Density = 0.0076 - DV/DL = 7.5478 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 93.98 - SC_Etot= 3.3182 SC_EKtot= 1.9609 SC_EPtot = 2.6552 - SC_BOND= 1.5293 SC_ANGLE= 1.4851 SC_DIHED = 1.4761 - SC_14NB= 0.2834 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.95 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -32.0292 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3361 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -32.0292 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 351000 TIME(PS) = 722.000 TEMP(K) = 297.08 PRESS = 0.0 - Etot = -15440.6571 EKtot = 3506.3838 EPtot = -18947.0409 - BOND = 26.1360 ANGLE = 23.7068 DIHED = 12.0891 - 1-4 NB = 15.8269 1-4 EEL = -637.6284 VDWAALS = 2777.7571 - EELEC = -21164.9285 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60310.3426 - Density = 0.9842 - DV/DL = -26.2218 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 351000 TIME(PS) = 722.000 TEMP(K) = 297.16 PRESS = 0.0 - Etot = -15433.4354 EKtot = 3513.6055 EPtot = -18947.0409 - BOND = 26.1360 ANGLE = 23.7068 DIHED = 12.0891 - 1-4 NB = 15.8269 1-4 EEL = -637.6284 VDWAALS = 2777.7571 - EELEC = -21164.9285 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60310.3426 - Density = 0.9854 - DV/DL = -26.2218 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 346.68 - SC_Etot= 7.2338 SC_EKtot= 7.2338 SC_EPtot = 0.0000 - SC_BOND= 3.7970 SC_ANGLE= 3.9902 SC_DIHED = 2.8353 - SC_14NB= 0.3471 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 352000 TIME(PS) = 724.000 TEMP(K) = 288.39 PRESS = 0.0 - Etot = -15612.1999 EKtot = 3403.8220 EPtot = -19016.0219 - BOND = 24.0775 ANGLE = 14.9723 DIHED = 19.9643 - 1-4 NB = 16.7739 1-4 EEL = -647.8182 VDWAALS = 2824.3050 - EELEC = -21268.2968 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60338.0332 - Density = 0.9838 - DV/DL = -39.2218 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 352000 TIME(PS) = 724.000 TEMP(K) = 288.50 PRESS = 0.0 - Etot = -15604.8117 EKtot = 3411.2102 EPtot = -19016.0219 - BOND = 24.0775 ANGLE = 14.9723 DIHED = 19.9643 - 1-4 NB = 16.7739 1-4 EEL = -647.8182 VDWAALS = 2824.3050 - EELEC = -21268.2968 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60338.0332 - Density = 0.9850 - DV/DL = -39.2218 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 391.61 - SC_Etot= 8.1711 SC_EKtot= 8.1711 SC_EPtot = 0.0000 - SC_BOND= 5.3911 SC_ANGLE= 2.8790 SC_DIHED = 2.9914 - SC_14NB= 0.3432 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 353000 TIME(PS) = 726.000 TEMP(K) = 300.75 PRESS = 0.0 - Etot = -15413.2395 EKtot = 3549.7166 EPtot = -18962.9560 - BOND = 31.1381 ANGLE = 22.7105 DIHED = 23.7047 - 1-4 NB = 17.2415 1-4 EEL = -647.7968 VDWAALS = 2673.7758 - EELEC = -21083.7298 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60077.5222 - Density = 0.9881 - DV/DL = -30.2202 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 353000 TIME(PS) = 726.000 TEMP(K) = 300.98 PRESS = 0.0 - Etot = -15404.2178 EKtot = 3558.7383 EPtot = -18962.9560 - BOND = 31.1381 ANGLE = 22.7105 DIHED = 23.7047 - 1-4 NB = 17.2415 1-4 EEL = -647.7968 VDWAALS = 2673.7758 - EELEC = -21083.7298 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60077.5222 - Density = 0.9893 - DV/DL = -30.2202 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 434.21 - SC_Etot= 9.0601 SC_EKtot= 9.0601 SC_EPtot = 0.0000 - SC_BOND= 1.2877 SC_ANGLE= 2.6467 SC_DIHED = 4.0082 - SC_14NB= 0.6625 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 354000 TIME(PS) = 728.000 TEMP(K) = 297.10 PRESS = 0.0 - Etot = -15507.8316 EKtot = 3506.6255 EPtot = -19014.4571 - BOND = 19.1060 ANGLE = 20.7325 DIHED = 17.5777 - 1-4 NB = 14.6861 1-4 EEL = -642.9798 VDWAALS = 2826.5874 - EELEC = -21270.1670 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60404.5476 - Density = 0.9827 - DV/DL = -38.2799 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 354000 TIME(PS) = 728.000 TEMP(K) = 296.96 PRESS = 0.0 - Etot = -15503.2569 EKtot = 3511.2002 EPtot = -19014.4571 - BOND = 19.1060 ANGLE = 20.7325 DIHED = 17.5777 - 1-4 NB = 14.6861 1-4 EEL = -642.9798 VDWAALS = 2826.5874 - EELEC = -21270.1670 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60404.5476 - Density = 0.9839 - DV/DL = -38.2799 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 228.56 - SC_Etot= 4.7689 SC_EKtot= 4.7689 SC_EPtot = 0.0000 - SC_BOND= 1.7303 SC_ANGLE= 3.2915 SC_DIHED = 3.6158 - SC_14NB= 0.8480 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 355000 TIME(PS) = 730.000 TEMP(K) = 291.12 PRESS = 0.0 - Etot = -15657.0077 EKtot = 3436.0796 EPtot = -19093.0873 - BOND = 25.7444 ANGLE = 14.2891 DIHED = 13.8359 - 1-4 NB = 14.6597 1-4 EEL = -639.4058 VDWAALS = 2758.6947 - EELEC = -21280.9052 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60700.6395 - Density = 0.9779 - DV/DL = -33.2769 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 355000 TIME(PS) = 730.000 TEMP(K) = 291.21 PRESS = 0.0 - Etot = -15649.8614 EKtot = 3443.2258 EPtot = -19093.0873 - BOND = 25.7444 ANGLE = 14.2891 DIHED = 13.8359 - 1-4 NB = 14.6597 1-4 EEL = -639.4058 VDWAALS = 2758.6947 - EELEC = -21280.9052 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60700.6395 - Density = 0.9791 - DV/DL = -33.2769 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 350.11 - SC_Etot= 7.3053 SC_EKtot= 7.3053 SC_EPtot = 0.0000 - SC_BOND= 3.5714 SC_ANGLE= 4.3264 SC_DIHED = 5.2897 - SC_14NB= 0.6258 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 356000 TIME(PS) = 732.000 TEMP(K) = 300.76 PRESS = 0.0 - Etot = -15403.5446 EKtot = 3549.7925 EPtot = -18953.3371 - BOND = 27.5577 ANGLE = 28.8517 DIHED = 15.0041 - 1-4 NB = 15.0488 1-4 EEL = -644.5729 VDWAALS = 2743.6845 - EELEC = -21138.9110 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59947.0712 - Density = 0.9902 - DV/DL = -39.2514 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 356000 TIME(PS) = 732.000 TEMP(K) = 300.38 PRESS = 0.0 - Etot = -15401.7229 EKtot = 3551.6143 EPtot = -18953.3371 - BOND = 27.5577 ANGLE = 28.8517 DIHED = 15.0041 - 1-4 NB = 15.0488 1-4 EEL = -644.5729 VDWAALS = 2743.6845 - EELEC = -21138.9110 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59947.0712 - Density = 0.9914 - DV/DL = -39.2514 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 169.12 - SC_Etot= 3.5288 SC_EKtot= 3.5288 SC_EPtot = 0.0000 - SC_BOND= 5.5983 SC_ANGLE= 4.8818 SC_DIHED = 4.5054 - SC_14NB= 0.3654 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 357000 TIME(PS) = 734.000 TEMP(K) = 302.82 PRESS = 0.0 - Etot = -15429.4213 EKtot = 3574.1279 EPtot = -19003.5492 - BOND = 25.3883 ANGLE = 21.7488 DIHED = 13.6676 - 1-4 NB = 15.2070 1-4 EEL = -640.5237 VDWAALS = 2755.4991 - EELEC = -21194.5363 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59926.0086 - Density = 0.9905 - DV/DL = -24.2153 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 357000 TIME(PS) = 734.000 TEMP(K) = 302.80 PRESS = 0.0 - Etot = -15423.3234 EKtot = 3580.2258 EPtot = -19003.5492 - BOND = 25.3883 ANGLE = 21.7488 DIHED = 13.6676 - 1-4 NB = 15.2070 1-4 EEL = -640.5237 VDWAALS = 2755.4991 - EELEC = -21194.5363 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59926.0086 - Density = 0.9918 - DV/DL = -24.2153 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 328.09 - SC_Etot= 6.8457 SC_EKtot= 6.8457 SC_EPtot = 0.0000 - SC_BOND= 2.2342 SC_ANGLE= 2.3602 SC_DIHED = 8.3114 - SC_14NB= 0.4423 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 358000 TIME(PS) = 736.000 TEMP(K) = 303.26 PRESS = 0.0 - Etot = -15418.5303 EKtot = 3579.3704 EPtot = -18997.9006 - BOND = 26.2475 ANGLE = 17.1824 DIHED = 24.6276 - 1-4 NB = 15.5791 1-4 EEL = -644.7335 VDWAALS = 2702.2897 - EELEC = -21139.0934 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59693.0012 - Density = 0.9944 - DV/DL = -41.6073 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 358000 TIME(PS) = 736.000 TEMP(K) = 303.46 PRESS = 0.0 - Etot = -15409.7993 EKtot = 3588.1013 EPtot = -18997.9006 - BOND = 26.2475 ANGLE = 17.1824 DIHED = 24.6276 - 1-4 NB = 15.5791 1-4 EEL = -644.7335 VDWAALS = 2702.2897 - EELEC = -21139.0934 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59693.0012 - Density = 0.9956 - DV/DL = -41.6073 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 433.69 - SC_Etot= 9.0491 SC_EKtot= 9.0491 SC_EPtot = 0.0000 - SC_BOND= 0.8012 SC_ANGLE= 3.1459 SC_DIHED = 5.7881 - SC_14NB= 1.1097 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 359000 TIME(PS) = 738.000 TEMP(K) = 303.97 PRESS = 0.0 - Etot = -15451.2456 EKtot = 3587.7622 EPtot = -19039.0079 - BOND = 26.9573 ANGLE = 20.7157 DIHED = 18.5528 - 1-4 NB = 16.9857 1-4 EEL = -646.2832 VDWAALS = 2733.9586 - EELEC = -21209.8947 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59959.9689 - Density = 0.9900 - DV/DL = -30.3043 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 359000 TIME(PS) = 738.000 TEMP(K) = 303.80 PRESS = 0.0 - Etot = -15446.9070 EKtot = 3592.1008 EPtot = -19039.0079 - BOND = 26.9573 ANGLE = 20.7157 DIHED = 18.5528 - 1-4 NB = 16.9857 1-4 EEL = -646.2832 VDWAALS = 2733.9586 - EELEC = -21209.8947 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59959.9689 - Density = 0.9912 - DV/DL = -30.3043 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 288.86 - SC_Etot= 6.0273 SC_EKtot= 6.0273 SC_EPtot = 0.0000 - SC_BOND= 2.6598 SC_ANGLE= 5.5533 SC_DIHED = 5.1860 - SC_14NB= 0.1645 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 360000 TIME(PS) = 740.000 TEMP(K) = 297.42 PRESS = 0.0 - Etot = -15533.9050 EKtot = 3510.4756 EPtot = -19044.3806 - BOND = 24.3084 ANGLE = 19.1614 DIHED = 12.8162 - 1-4 NB = 16.3738 1-4 EEL = -645.5272 VDWAALS = 2842.7041 - EELEC = -21314.2173 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60340.1316 - Density = 0.9838 - DV/DL = -49.0396 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 360000 TIME(PS) = 740.000 TEMP(K) = 297.32 PRESS = 0.0 - Etot = -15528.9207 EKtot = 3515.4600 EPtot = -19044.3806 - BOND = 24.3084 ANGLE = 19.1614 DIHED = 12.8162 - 1-4 NB = 16.3738 1-4 EEL = -645.5272 VDWAALS = 2842.7041 - EELEC = -21314.2173 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60340.1316 - Density = 0.9850 - DV/DL = -49.0396 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 261.53 - SC_Etot= 5.4569 SC_EKtot= 5.4569 SC_EPtot = 0.0000 - SC_BOND= 1.2462 SC_ANGLE= 4.7348 SC_DIHED = 5.2148 - SC_14NB= 0.3950 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 361000 TIME(PS) = 742.000 TEMP(K) = 296.03 PRESS = 0.0 - Etot = -15380.4122 EKtot = 3494.0012 EPtot = -18874.4134 - BOND = 20.4951 ANGLE = 23.4338 DIHED = 19.3029 - 1-4 NB = 18.4710 1-4 EEL = -642.0331 VDWAALS = 2759.4548 - EELEC = -21073.5378 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60246.2330 - Density = 0.9853 - DV/DL = -37.7169 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 361000 TIME(PS) = 742.000 TEMP(K) = 296.15 PRESS = 0.0 - Etot = -15372.7667 EKtot = 3501.6467 EPtot = -18874.4134 - BOND = 20.4951 ANGLE = 23.4338 DIHED = 19.3029 - 1-4 NB = 18.4710 1-4 EEL = -642.0331 VDWAALS = 2759.4548 - EELEC = -21073.5378 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60246.2330 - Density = 0.9865 - DV/DL = -37.7169 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 382.21 - SC_Etot= 7.9751 SC_EKtot= 7.9751 SC_EPtot = 0.0000 - SC_BOND= 2.6162 SC_ANGLE= 2.2275 SC_DIHED = 6.4916 - SC_14NB= 0.3665 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 362000 TIME(PS) = 744.000 TEMP(K) = 300.90 PRESS = 0.0 - Etot = -15445.2146 EKtot = 3551.4639 EPtot = -18996.6785 - BOND = 21.1163 ANGLE = 21.5367 DIHED = 22.5956 - 1-4 NB = 14.6654 1-4 EEL = -644.4728 VDWAALS = 2642.5053 - EELEC = -21074.6249 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60302.9737 - Density = 0.9844 - DV/DL = -32.3657 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 362000 TIME(PS) = 744.000 TEMP(K) = 300.51 PRESS = 0.0 - Etot = -15443.4670 EKtot = 3553.2114 EPtot = -18996.6785 - BOND = 21.1163 ANGLE = 21.5367 DIHED = 22.5956 - 1-4 NB = 14.6654 1-4 EEL = -644.4728 VDWAALS = 2642.5053 - EELEC = -21074.6249 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60302.9737 - Density = 0.9856 - DV/DL = -32.3657 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 195.63 - SC_Etot= 4.0820 SC_EKtot= 4.0820 SC_EPtot = 0.0000 - SC_BOND= 2.3530 SC_ANGLE= 2.8776 SC_DIHED = 3.1553 - SC_14NB= 0.4982 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 363000 TIME(PS) = 746.000 TEMP(K) = 295.44 PRESS = 0.0 - Etot = -15491.6613 EKtot = 3487.0320 EPtot = -18978.6933 - BOND = 21.9424 ANGLE = 20.0663 DIHED = 19.1682 - 1-4 NB = 17.3974 1-4 EEL = -636.9365 VDWAALS = 2785.2847 - EELEC = -21205.6160 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59969.1699 - Density = 0.9898 - DV/DL = -37.9870 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 363000 TIME(PS) = 746.000 TEMP(K) = 295.49 PRESS = 0.0 - Etot = -15484.9287 EKtot = 3493.7646 EPtot = -18978.6933 - BOND = 21.9424 ANGLE = 20.0663 DIHED = 19.1682 - 1-4 NB = 17.3974 1-4 EEL = -636.9365 VDWAALS = 2785.2847 - EELEC = -21205.6160 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59969.1699 - Density = 0.9911 - DV/DL = -37.9870 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 359.92 - SC_Etot= 7.5099 SC_EKtot= 7.5099 SC_EPtot = 0.0000 - SC_BOND= 4.3679 SC_ANGLE= 1.3476 SC_DIHED = 6.4309 - SC_14NB= 0.6278 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 364000 TIME(PS) = 748.000 TEMP(K) = 307.81 PRESS = 0.0 - Etot = -15376.4795 EKtot = 3633.0920 EPtot = -19009.5715 - BOND = 16.7758 ANGLE = 16.0713 DIHED = 15.6108 - 1-4 NB = 14.6758 1-4 EEL = -636.7280 VDWAALS = 2800.3863 - EELEC = -21236.3636 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60440.5841 - Density = 0.9821 - DV/DL = -32.8208 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 364000 TIME(PS) = 748.000 TEMP(K) = 307.81 PRESS = 0.0 - Etot = -15370.0886 EKtot = 3639.4829 EPtot = -19009.5715 - BOND = 16.7758 ANGLE = 16.0713 DIHED = 15.6108 - 1-4 NB = 14.6758 1-4 EEL = -636.7280 VDWAALS = 2800.3863 - EELEC = -21236.3636 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60440.5841 - Density = 0.9833 - DV/DL = -32.8208 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 329.29 - SC_Etot= 6.8707 SC_EKtot= 6.8707 SC_EPtot = 0.0000 - SC_BOND= 1.4561 SC_ANGLE= 3.0084 SC_DIHED = 3.9199 - SC_14NB= 0.6597 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 365000 TIME(PS) = 750.000 TEMP(K) = 295.60 PRESS = 0.0 - Etot = -15565.8436 EKtot = 3488.9624 EPtot = -19054.8060 - BOND = 28.2664 ANGLE = 17.8683 DIHED = 18.1405 - 1-4 NB = 16.2787 1-4 EEL = -639.9793 VDWAALS = 2783.1106 - EELEC = -21278.4911 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60040.2293 - Density = 0.9887 - DV/DL = -42.2129 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 365000 TIME(PS) = 750.000 TEMP(K) = 295.31 PRESS = 0.0 - Etot = -15563.0682 EKtot = 3491.7378 EPtot = -19054.8060 - BOND = 28.2664 ANGLE = 17.8683 DIHED = 18.1405 - 1-4 NB = 16.2787 1-4 EEL = -639.9793 VDWAALS = 2783.1106 - EELEC = -21278.4911 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60040.2293 - Density = 0.9899 - DV/DL = -42.2129 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 153.21 - SC_Etot= 3.1967 SC_EKtot= 3.1967 SC_EPtot = 0.0000 - SC_BOND= 2.3897 SC_ANGLE= 4.3120 SC_DIHED = 4.3777 - SC_14NB= 0.6119 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 366000 TIME(PS) = 752.000 TEMP(K) = 300.85 PRESS = 0.0 - Etot = -15525.1531 EKtot = 3550.9456 EPtot = -19076.0986 - BOND = 25.7266 ANGLE = 17.6228 DIHED = 12.9187 - 1-4 NB = 14.9039 1-4 EEL = -638.5675 VDWAALS = 2709.0196 - EELEC = -21217.7226 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59903.7567 - Density = 0.9909 - DV/DL = -36.2411 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 366000 TIME(PS) = 752.000 TEMP(K) = 300.98 PRESS = 0.0 - Etot = -15517.3984 EKtot = 3558.7002 EPtot = -19076.0986 - BOND = 25.7266 ANGLE = 17.6228 DIHED = 12.9187 - 1-4 NB = 14.9039 1-4 EEL = -638.5675 VDWAALS = 2709.0196 - EELEC = -21217.7226 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59903.7567 - Density = 0.9921 - DV/DL = -36.2411 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 394.23 - SC_Etot= 8.2258 SC_EKtot= 8.2258 SC_EPtot = 0.0000 - SC_BOND= 3.9530 SC_ANGLE= 1.8569 SC_DIHED = 8.7449 - SC_14NB= 0.7713 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 367000 TIME(PS) = 754.000 TEMP(K) = 304.00 PRESS = 0.0 - Etot = -15486.3214 EKtot = 3588.0752 EPtot = -19074.3966 - BOND = 20.2656 ANGLE = 13.2019 DIHED = 17.3028 - 1-4 NB = 14.4731 1-4 EEL = -642.2500 VDWAALS = 2799.7769 - EELEC = -21297.1670 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60044.3425 - Density = 0.9886 - DV/DL = -28.3055 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 367000 TIME(PS) = 754.000 TEMP(K) = 303.86 PRESS = 0.0 - Etot = -15481.6478 EKtot = 3592.7488 EPtot = -19074.3966 - BOND = 20.2656 ANGLE = 13.2019 DIHED = 17.3028 - 1-4 NB = 14.4731 1-4 EEL = -642.2500 VDWAALS = 2799.7769 - EELEC = -21297.1670 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60044.3425 - Density = 0.9898 - DV/DL = -28.3055 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 245.64 - SC_Etot= 5.1253 SC_EKtot= 5.1253 SC_EPtot = 0.0000 - SC_BOND= 1.3081 SC_ANGLE= 5.5700 SC_DIHED = 6.5437 - SC_14NB= 0.5048 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 368000 TIME(PS) = 756.000 TEMP(K) = 298.00 PRESS = 0.0 - Etot = -15406.1901 EKtot = 3517.2231 EPtot = -18923.4132 - BOND = 21.5710 ANGLE = 16.4982 DIHED = 14.5039 - 1-4 NB = 16.2488 1-4 EEL = -641.6745 VDWAALS = 2660.5820 - EELEC = -21011.1427 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60049.3641 - Density = 0.9885 - DV/DL = -31.1445 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 368000 TIME(PS) = 756.000 TEMP(K) = 297.68 PRESS = 0.0 - Etot = -15403.6764 EKtot = 3519.7368 EPtot = -18923.4132 - BOND = 21.5710 ANGLE = 16.4982 DIHED = 14.5039 - 1-4 NB = 16.2488 1-4 EEL = -641.6745 VDWAALS = 2660.5820 - EELEC = -21011.1427 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60049.3641 - Density = 0.9897 - DV/DL = -31.1445 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 182.37 - SC_Etot= 3.8053 SC_EKtot= 3.8053 SC_EPtot = 0.0000 - SC_BOND= 2.8186 SC_ANGLE= 3.6832 SC_DIHED = 5.4866 - SC_14NB= 0.5370 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 369000 TIME(PS) = 758.000 TEMP(K) = 296.74 PRESS = 0.0 - Etot = -15426.4917 EKtot = 3502.4255 EPtot = -18928.9172 - BOND = 23.4915 ANGLE = 21.0389 DIHED = 17.3679 - 1-4 NB = 13.1510 1-4 EEL = -640.2647 VDWAALS = 2783.4362 - EELEC = -21147.1380 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60246.3848 - Density = 0.9853 - DV/DL = -37.4150 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 369000 TIME(PS) = 758.000 TEMP(K) = 296.93 PRESS = 0.0 - Etot = -15418.1345 EKtot = 3510.7827 EPtot = -18928.9172 - BOND = 23.4915 ANGLE = 21.0389 DIHED = 17.3679 - 1-4 NB = 13.1510 1-4 EEL = -640.2647 VDWAALS = 2783.4362 - EELEC = -21147.1380 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60246.3848 - Density = 0.9865 - DV/DL = -37.4150 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 407.56 - SC_Etot= 8.5040 SC_EKtot= 8.5040 SC_EPtot = 0.0000 - SC_BOND= 1.3898 SC_ANGLE= 2.0216 SC_DIHED = 6.6556 - SC_14NB= 0.7560 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 370000 TIME(PS) = 760.000 TEMP(K) = 300.98 PRESS = 0.0 - Etot = -15515.5680 EKtot = 3552.4109 EPtot = -19067.9789 - BOND = 26.4017 ANGLE = 23.1056 DIHED = 15.0760 - 1-4 NB = 14.0227 1-4 EEL = -637.2969 VDWAALS = 2697.9905 - EELEC = -21207.2786 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59724.3349 - Density = 0.9939 - DV/DL = -29.1857 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 370000 TIME(PS) = 760.000 TEMP(K) = 301.00 PRESS = 0.0 - Etot = -15509.0070 EKtot = 3558.9719 EPtot = -19067.9789 - BOND = 26.4017 ANGLE = 23.1056 DIHED = 15.0760 - 1-4 NB = 14.0227 1-4 EEL = -637.2969 VDWAALS = 2697.9905 - EELEC = -21207.2786 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59724.3349 - Density = 0.9951 - DV/DL = -29.1857 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 369.91 - SC_Etot= 7.7184 SC_EKtot= 7.7184 SC_EPtot = 0.0000 - SC_BOND= 1.8218 SC_ANGLE= 2.2188 SC_DIHED = 5.7220 - SC_14NB= 0.9016 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 371000 TIME(PS) = 762.000 TEMP(K) = 296.56 PRESS = 0.0 - Etot = -15527.9690 EKtot = 3500.2939 EPtot = -19028.2630 - BOND = 22.9313 ANGLE = 18.3820 DIHED = 25.5626 - 1-4 NB = 16.4022 1-4 EEL = -645.1438 VDWAALS = 2799.7846 - EELEC = -21266.1819 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59951.8763 - Density = 0.9901 - DV/DL = -28.0507 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 371000 TIME(PS) = 762.000 TEMP(K) = 296.47 PRESS = 0.0 - Etot = -15522.9002 EKtot = 3505.3628 EPtot = -19028.2630 - BOND = 22.9313 ANGLE = 18.3820 DIHED = 25.5626 - 1-4 NB = 16.4022 1-4 EEL = -645.1438 VDWAALS = 2799.7846 - EELEC = -21266.1819 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59951.8763 - Density = 0.9913 - DV/DL = -28.0507 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 252.45 - SC_Etot= 5.2675 SC_EKtot= 5.2675 SC_EPtot = 0.0000 - SC_BOND= 0.8674 SC_ANGLE= 3.6064 SC_DIHED = 7.1546 - SC_14NB= 1.5502 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 372000 TIME(PS) = 764.000 TEMP(K) = 302.32 PRESS = 0.0 - Etot = -15367.5297 EKtot = 3568.2168 EPtot = -18935.7465 - BOND = 26.1899 ANGLE = 16.2803 DIHED = 24.1927 - 1-4 NB = 13.6108 1-4 EEL = -637.6264 VDWAALS = 2799.9879 - EELEC = -21178.3816 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59883.8702 - Density = 0.9912 - DV/DL = -37.4595 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 372000 TIME(PS) = 764.000 TEMP(K) = 302.41 PRESS = 0.0 - Etot = -15360.1093 EKtot = 3575.6372 EPtot = -18935.7465 - BOND = 26.1899 ANGLE = 16.2803 DIHED = 24.1927 - 1-4 NB = 13.6108 1-4 EEL = -637.6264 VDWAALS = 2799.9879 - EELEC = -21178.3816 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59883.8702 - Density = 0.9925 - DV/DL = -37.4595 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 368.98 - SC_Etot= 7.6990 SC_EKtot= 7.6990 SC_EPtot = 0.0000 - SC_BOND= 1.2900 SC_ANGLE= 5.2151 SC_DIHED = 2.9969 - SC_14NB= 0.7083 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 373000 TIME(PS) = 766.000 TEMP(K) = 297.01 PRESS = 0.0 - Etot = -15501.1199 EKtot = 3505.6418 EPtot = -19006.7617 - BOND = 19.5195 ANGLE = 23.8851 DIHED = 19.0281 - 1-4 NB = 14.1181 1-4 EEL = -638.2808 VDWAALS = 2867.0997 - EELEC = -21312.1315 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60275.4232 - Density = 0.9848 - DV/DL = -38.8815 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 373000 TIME(PS) = 766.000 TEMP(K) = 296.85 PRESS = 0.0 - Etot = -15496.8709 EKtot = 3509.8909 EPtot = -19006.7617 - BOND = 19.5195 ANGLE = 23.8851 DIHED = 19.0281 - 1-4 NB = 14.1181 1-4 EEL = -638.2808 VDWAALS = 2867.0997 - EELEC = -21312.1315 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60275.4232 - Density = 0.9860 - DV/DL = -38.8815 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 209.84 - SC_Etot= 4.3785 SC_EKtot= 4.3785 SC_EPtot = 0.0000 - SC_BOND= 3.2704 SC_ANGLE= 4.6317 SC_DIHED = 7.8873 - SC_14NB= 0.6522 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 374000 TIME(PS) = 768.000 TEMP(K) = 300.33 PRESS = 0.0 - Etot = -15484.7839 EKtot = 3544.7188 EPtot = -19029.5026 - BOND = 22.9629 ANGLE = 29.4657 DIHED = 10.7281 - 1-4 NB = 14.3047 1-4 EEL = -638.2337 VDWAALS = 2798.5510 - EELEC = -21267.2813 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59975.0142 - Density = 0.9897 - DV/DL = -38.3658 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 374000 TIME(PS) = 768.000 TEMP(K) = 300.67 PRESS = 0.0 - Etot = -15474.3942 EKtot = 3555.1084 EPtot = -19029.5026 - BOND = 22.9629 ANGLE = 29.4657 DIHED = 10.7281 - 1-4 NB = 14.3047 1-4 EEL = -638.2337 VDWAALS = 2798.5510 - EELEC = -21267.2813 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59975.0142 - Density = 0.9910 - DV/DL = -38.3658 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 555.18 - SC_Etot= 11.5842 SC_EKtot= 11.5842 SC_EPtot = 0.0000 - SC_BOND= 4.0629 SC_ANGLE= 3.8492 SC_DIHED = 5.1964 - SC_14NB= 0.4156 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 375000 TIME(PS) = 770.000 TEMP(K) = 303.84 PRESS = 0.0 - Etot = -15342.2447 EKtot = 3586.1909 EPtot = -18928.4356 - BOND = 23.1108 ANGLE = 21.1892 DIHED = 13.9573 - 1-4 NB = 14.7822 1-4 EEL = -637.0972 VDWAALS = 2707.0244 - EELEC = -21071.4023 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60309.1349 - Density = 0.9843 - DV/DL = -36.2616 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 375000 TIME(PS) = 770.000 TEMP(K) = 303.98 PRESS = 0.0 - Etot = -15334.2584 EKtot = 3594.1772 EPtot = -18928.4356 - BOND = 23.1108 ANGLE = 21.1892 DIHED = 13.9573 - 1-4 NB = 14.7822 1-4 EEL = -637.0972 VDWAALS = 2707.0244 - EELEC = -21071.4023 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60309.1349 - Density = 0.9855 - DV/DL = -36.2616 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 406.71 - SC_Etot= 8.4863 SC_EKtot= 8.4863 SC_EPtot = 0.0000 - SC_BOND= 4.5324 SC_ANGLE= 5.4317 SC_DIHED = 4.6258 - SC_14NB= 0.6141 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 376000 TIME(PS) = 772.000 TEMP(K) = 304.96 PRESS = 0.0 - Etot = -15342.5728 EKtot = 3599.3862 EPtot = -18941.9590 - BOND = 25.8117 ANGLE = 19.2440 DIHED = 14.0505 - 1-4 NB = 21.7959 1-4 EEL = -641.5982 VDWAALS = 2758.7381 - EELEC = -21140.0009 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59670.1455 - Density = 0.9948 - DV/DL = -23.3504 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 376000 TIME(PS) = 772.000 TEMP(K) = 304.73 PRESS = 0.0 - Etot = -15338.9488 EKtot = 3603.0103 EPtot = -18941.9590 - BOND = 25.8117 ANGLE = 19.2440 DIHED = 14.0505 - 1-4 NB = 21.7959 1-4 EEL = -641.5982 VDWAALS = 2758.7381 - EELEC = -21140.0009 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59670.1455 - Density = 0.9960 - DV/DL = -23.3504 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 281.36 - SC_Etot= 5.8707 SC_EKtot= 5.8707 SC_EPtot = 0.0000 - SC_BOND= 4.7818 SC_ANGLE= 1.8857 SC_DIHED = 3.4846 - SC_14NB= 0.5663 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 377000 TIME(PS) = 774.000 TEMP(K) = 303.57 PRESS = 0.0 - Etot = -15467.2471 EKtot = 3583.0322 EPtot = -19050.2793 - BOND = 17.1805 ANGLE = 22.0170 DIHED = 18.7476 - 1-4 NB = 16.7815 1-4 EEL = -638.2018 VDWAALS = 2799.8333 - EELEC = -21286.6375 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59566.8085 - Density = 0.9965 - DV/DL = -38.7303 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 377000 TIME(PS) = 774.000 TEMP(K) = 303.23 PRESS = 0.0 - Etot = -15464.9041 EKtot = 3585.3752 EPtot = -19050.2793 - BOND = 17.1805 ANGLE = 22.0170 DIHED = 18.7476 - 1-4 NB = 16.7815 1-4 EEL = -638.2018 VDWAALS = 2799.8333 - EELEC = -21286.6375 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59566.8085 - Density = 0.9978 - DV/DL = -38.7303 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 116.94 - SC_Etot= 2.4401 SC_EKtot= 2.4401 SC_EPtot = 0.0000 - SC_BOND= 1.8368 SC_ANGLE= 1.9195 SC_DIHED = 5.6722 - SC_14NB= 0.9265 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 378000 TIME(PS) = 776.000 TEMP(K) = 298.33 PRESS = 0.0 - Etot = -15502.0188 EKtot = 3521.1257 EPtot = -19023.1445 - BOND = 22.1901 ANGLE = 14.6846 DIHED = 18.5239 - 1-4 NB = 15.6405 1-4 EEL = -642.1670 VDWAALS = 2849.4000 - EELEC = -21301.4167 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59582.2144 - Density = 0.9963 - DV/DL = -29.9032 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 378000 TIME(PS) = 776.000 TEMP(K) = 298.24 PRESS = 0.0 - Etot = -15496.7654 EKtot = 3526.3792 EPtot = -19023.1445 - BOND = 22.1901 ANGLE = 14.6846 DIHED = 18.5239 - 1-4 NB = 15.6405 1-4 EEL = -642.1670 VDWAALS = 2849.4000 - EELEC = -21301.4167 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59582.2144 - Density = 0.9975 - DV/DL = -29.9032 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 271.02 - SC_Etot= 5.6549 SC_EKtot= 5.6549 SC_EPtot = 0.0000 - SC_BOND= 3.1705 SC_ANGLE= 4.0187 SC_DIHED = 2.9402 - SC_14NB= 0.2875 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 379000 TIME(PS) = 778.000 TEMP(K) = 300.65 PRESS = 0.0 - Etot = -15575.5208 EKtot = 3548.5928 EPtot = -19124.1135 - BOND = 23.6442 ANGLE = 17.2490 DIHED = 22.0108 - 1-4 NB = 14.2346 1-4 EEL = -641.4116 VDWAALS = 2950.1540 - EELEC = -21509.9946 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58926.7049 - Density = 1.0073 - DV/DL = -17.2290 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 379000 TIME(PS) = 778.000 TEMP(K) = 300.67 PRESS = 0.0 - Etot = -15569.0379 EKtot = 3555.0757 EPtot = -19124.1135 - BOND = 23.6442 ANGLE = 17.2490 DIHED = 22.0108 - 1-4 NB = 14.2346 1-4 EEL = -641.4116 VDWAALS = 2950.1540 - EELEC = -21509.9946 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58926.7049 - Density = 1.0086 - DV/DL = -17.2290 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 325.73 - SC_Etot= 6.7966 SC_EKtot= 6.7966 SC_EPtot = 0.0000 - SC_BOND= 1.6175 SC_ANGLE= 3.5413 SC_DIHED = 4.2759 - SC_14NB= 0.7291 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 380000 TIME(PS) = 780.000 TEMP(K) = 294.56 PRESS = 0.0 - Etot = -15591.6720 EKtot = 3476.6128 EPtot = -19068.2848 - BOND = 27.7813 ANGLE = 20.2488 DIHED = 17.9032 - 1-4 NB = 17.8128 1-4 EEL = -647.7693 VDWAALS = 2840.0183 - EELEC = -21344.2799 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59319.5051 - Density = 1.0007 - DV/DL = -42.0399 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 380000 TIME(PS) = 780.000 TEMP(K) = 294.65 PRESS = 0.0 - Etot = -15584.4078 EKtot = 3483.8770 EPtot = -19068.2848 - BOND = 27.7813 ANGLE = 20.2488 DIHED = 17.9032 - 1-4 NB = 17.8128 1-4 EEL = -647.7693 VDWAALS = 2840.0183 - EELEC = -21344.2799 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59319.5051 - Density = 1.0019 - DV/DL = -42.0399 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 353.38 - SC_Etot= 7.3735 SC_EKtot= 7.3735 SC_EPtot = 0.0000 - SC_BOND= 0.6563 SC_ANGLE= 3.3228 SC_DIHED = 7.3204 - SC_14NB= 0.4601 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 381000 TIME(PS) = 782.000 TEMP(K) = 295.84 PRESS = 0.0 - Etot = -15534.9338 EKtot = 3491.7537 EPtot = -19026.6875 - BOND = 26.0293 ANGLE = 25.3255 DIHED = 15.5705 - 1-4 NB = 15.4383 1-4 EEL = -648.4906 VDWAALS = 2703.6512 - EELEC = -21164.2117 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59269.3123 - Density = 1.0015 - DV/DL = -27.5088 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 381000 TIME(PS) = 782.000 TEMP(K) = 295.71 PRESS = 0.0 - Etot = -15530.2622 EKtot = 3496.4253 EPtot = -19026.6875 - BOND = 26.0293 ANGLE = 25.3255 DIHED = 15.5705 - 1-4 NB = 15.4383 1-4 EEL = -648.4906 VDWAALS = 2703.6512 - EELEC = -21164.2117 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59269.3123 - Density = 1.0028 - DV/DL = -27.5088 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 246.93 - SC_Etot= 5.1524 SC_EKtot= 5.1524 SC_EPtot = 0.0000 - SC_BOND= 5.1177 SC_ANGLE= 5.6372 SC_DIHED = 6.0981 - SC_14NB= 0.7779 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 382000 TIME(PS) = 784.000 TEMP(K) = 293.63 PRESS = 0.0 - Etot = -15574.9240 EKtot = 3465.6545 EPtot = -19040.5786 - BOND = 24.9310 ANGLE = 23.2512 DIHED = 17.2145 - 1-4 NB = 13.7920 1-4 EEL = -643.9982 VDWAALS = 2766.9757 - EELEC = -21242.7448 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59464.5730 - Density = 0.9982 - DV/DL = -28.6288 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 382000 TIME(PS) = 784.000 TEMP(K) = 293.71 PRESS = 0.0 - Etot = -15567.8637 EKtot = 3472.7148 EPtot = -19040.5786 - BOND = 24.9310 ANGLE = 23.2512 DIHED = 17.2145 - 1-4 NB = 13.7920 1-4 EEL = -643.9982 VDWAALS = 2766.9757 - EELEC = -21242.7448 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59464.5730 - Density = 0.9995 - DV/DL = -28.6288 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 400.39 - SC_Etot= 8.3544 SC_EKtot= 8.3544 SC_EPtot = 0.0000 - SC_BOND= 3.4993 SC_ANGLE= 2.5398 SC_DIHED = 3.9390 - SC_14NB= 0.6075 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 383000 TIME(PS) = 786.000 TEMP(K) = 294.03 PRESS = 0.0 - Etot = -15571.8306 EKtot = 3470.4324 EPtot = -19042.2629 - BOND = 28.2272 ANGLE = 19.3795 DIHED = 21.0804 - 1-4 NB = 12.2505 1-4 EEL = -635.0809 VDWAALS = 2887.6711 - EELEC = -21375.7907 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59872.1204 - Density = 0.9914 - DV/DL = -34.3968 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 383000 TIME(PS) = 786.000 TEMP(K) = 294.04 PRESS = 0.0 - Etot = -15565.6318 EKtot = 3476.6311 EPtot = -19042.2629 - BOND = 28.2272 ANGLE = 19.3795 DIHED = 21.0804 - 1-4 NB = 12.2505 1-4 EEL = -635.0809 VDWAALS = 2887.6711 - EELEC = -21375.7907 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59872.1204 - Density = 0.9927 - DV/DL = -34.3968 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 361.19 - SC_Etot= 7.5364 SC_EKtot= 7.5364 SC_EPtot = 0.0000 - SC_BOND= 2.1239 SC_ANGLE= 1.1609 SC_DIHED = 5.7184 - SC_14NB= 0.4580 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 384000 TIME(PS) = 788.000 TEMP(K) = 301.43 PRESS = 0.0 - Etot = -15356.5633 EKtot = 3557.7581 EPtot = -18914.3213 - BOND = 24.1423 ANGLE = 22.3302 DIHED = 16.1512 - 1-4 NB = 15.0091 1-4 EEL = -635.5031 VDWAALS = 2689.0071 - EELEC = -21045.4580 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59502.4809 - Density = 0.9976 - DV/DL = -33.0460 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 384000 TIME(PS) = 788.000 TEMP(K) = 301.21 PRESS = 0.0 - Etot = -15352.9212 EKtot = 3561.4001 EPtot = -18914.3213 - BOND = 24.1423 ANGLE = 22.3302 DIHED = 16.1512 - 1-4 NB = 15.0091 1-4 EEL = -635.5031 VDWAALS = 2689.0071 - EELEC = -21045.4580 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59502.4809 - Density = 0.9988 - DV/DL = -33.0460 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 213.43 - SC_Etot= 4.4533 SC_EKtot= 4.4533 SC_EPtot = 0.0000 - SC_BOND= 2.7649 SC_ANGLE= 2.3036 SC_DIHED = 7.0512 - SC_14NB= 0.5569 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 385000 TIME(PS) = 790.000 TEMP(K) = 298.34 PRESS = 0.0 - Etot = -15541.7041 EKtot = 3521.3357 EPtot = -19063.0398 - BOND = 24.3128 ANGLE = 19.5430 DIHED = 18.7882 - 1-4 NB = 14.0188 1-4 EEL = -637.7372 VDWAALS = 2681.6259 - EELEC = -21183.5912 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59363.8042 - Density = 0.9999 - DV/DL = -35.4174 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 385000 TIME(PS) = 790.000 TEMP(K) = 298.25 PRESS = 0.0 - Etot = -15536.5420 EKtot = 3526.4978 EPtot = -19063.0398 - BOND = 24.3128 ANGLE = 19.5430 DIHED = 18.7882 - 1-4 NB = 14.0188 1-4 EEL = -637.7372 VDWAALS = 2681.6259 - EELEC = -21183.5912 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59363.8042 - Density = 1.0012 - DV/DL = -35.4174 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 304.76 - SC_Etot= 6.3589 SC_EKtot= 6.3589 SC_EPtot = 0.0000 - SC_BOND= 3.3306 SC_ANGLE= 5.4472 SC_DIHED = 4.8500 - SC_14NB= 1.0822 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 386000 TIME(PS) = 792.000 TEMP(K) = 298.03 PRESS = 0.0 - Etot = -15565.9353 EKtot = 3517.5811 EPtot = -19083.5164 - BOND = 20.1574 ANGLE = 20.7812 DIHED = 12.8102 - 1-4 NB = 16.1110 1-4 EEL = -637.3764 VDWAALS = 2785.3040 - EELEC = -21301.3038 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59699.1537 - Density = 0.9943 - DV/DL = -20.3044 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 386000 TIME(PS) = 792.000 TEMP(K) = 298.12 PRESS = 0.0 - Etot = -15558.6248 EKtot = 3524.8916 EPtot = -19083.5164 - BOND = 20.1574 ANGLE = 20.7812 DIHED = 12.8102 - 1-4 NB = 16.1110 1-4 EEL = -637.3764 VDWAALS = 2785.3040 - EELEC = -21301.3038 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59699.1537 - Density = 0.9955 - DV/DL = -20.3044 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 420.91 - SC_Etot= 8.7825 SC_EKtot= 8.7825 SC_EPtot = 0.0000 - SC_BOND= 2.0396 SC_ANGLE= 5.1878 SC_DIHED = 5.0302 - SC_14NB= 1.0577 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 387000 TIME(PS) = 794.000 TEMP(K) = 301.51 PRESS = 0.0 - Etot = -15394.5416 EKtot = 3558.7285 EPtot = -18953.2701 - BOND = 18.7328 ANGLE = 17.8175 DIHED = 19.6105 - 1-4 NB = 15.4164 1-4 EEL = -642.1402 VDWAALS = 2751.6158 - EELEC = -21134.3229 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60056.0286 - Density = 0.9884 - DV/DL = -31.5970 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 387000 TIME(PS) = 794.000 TEMP(K) = 301.53 PRESS = 0.0 - Etot = -15387.9967 EKtot = 3565.2734 EPtot = -18953.2701 - BOND = 18.7328 ANGLE = 17.8175 DIHED = 19.6105 - 1-4 NB = 15.4164 1-4 EEL = -642.1402 VDWAALS = 2751.6158 - EELEC = -21134.3229 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60056.0286 - Density = 0.9896 - DV/DL = -31.5970 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 375.98 - SC_Etot= 7.8451 SC_EKtot= 7.8451 SC_EPtot = 0.0000 - SC_BOND= 4.6836 SC_ANGLE= 1.8102 SC_DIHED = 5.7454 - SC_14NB= 0.3047 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 388000 TIME(PS) = 796.000 TEMP(K) = 298.48 PRESS = 0.0 - Etot = -15385.9715 EKtot = 3522.8872 EPtot = -18908.8587 - BOND = 20.9625 ANGLE = 18.6507 DIHED = 16.7294 - 1-4 NB = 17.6898 1-4 EEL = -645.0083 VDWAALS = 2724.1877 - EELEC = -21062.0706 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60743.6518 - Density = 0.9772 - DV/DL = -20.5725 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 388000 TIME(PS) = 796.000 TEMP(K) = 298.11 PRESS = 0.0 - Etot = -15384.0120 EKtot = 3524.8467 EPtot = -18908.8587 - BOND = 20.9625 ANGLE = 18.6507 DIHED = 16.7294 - 1-4 NB = 17.6898 1-4 EEL = -645.0083 VDWAALS = 2724.1877 - EELEC = -21062.0706 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60743.6518 - Density = 0.9784 - DV/DL = -20.5725 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 202.30 - SC_Etot= 4.2210 SC_EKtot= 4.2210 SC_EPtot = 0.0000 - SC_BOND= 2.4421 SC_ANGLE= 2.0309 SC_DIHED = 3.3763 - SC_14NB= 0.5015 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 389000 TIME(PS) = 798.000 TEMP(K) = 300.38 PRESS = 0.0 - Etot = -15376.6586 EKtot = 3545.3718 EPtot = -18922.0304 - BOND = 16.1284 ANGLE = 14.9980 DIHED = 17.7410 - 1-4 NB = 17.0256 1-4 EEL = -636.1040 VDWAALS = 2665.2162 - EELEC = -21017.0356 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60323.4709 - Density = 0.9840 - DV/DL = -35.7174 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 389000 TIME(PS) = 798.000 TEMP(K) = 300.36 PRESS = 0.0 - Etot = -15370.6679 EKtot = 3551.3625 EPtot = -18922.0304 - BOND = 16.1284 ANGLE = 14.9980 DIHED = 17.7410 - 1-4 NB = 17.0256 1-4 EEL = -636.1040 VDWAALS = 2665.2162 - EELEC = -21017.0356 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60323.4709 - Density = 0.9852 - DV/DL = -35.7174 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 301.96 - SC_Etot= 6.3005 SC_EKtot= 6.3005 SC_EPtot = 0.0000 - SC_BOND= 2.2173 SC_ANGLE= 3.2824 SC_DIHED = 5.0587 - SC_14NB= 0.4513 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 390000 TIME(PS) = 800.000 TEMP(K) = 291.80 PRESS = 0.0 - Etot = -15759.1882 EKtot = 3444.0500 EPtot = -19203.2383 - BOND = 18.6347 ANGLE = 21.2764 DIHED = 18.2518 - 1-4 NB = 13.9398 1-4 EEL = -637.2812 VDWAALS = 2842.3289 - EELEC = -21480.3886 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60219.0261 - Density = 0.9857 - DV/DL = -37.8458 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 390000 TIME(PS) = 800.000 TEMP(K) = 291.55 PRESS = 0.0 - Etot = -15755.9851 EKtot = 3447.2532 EPtot = -19203.2383 - BOND = 18.6347 ANGLE = 21.2764 DIHED = 18.2518 - 1-4 NB = 13.9398 1-4 EEL = -637.2812 VDWAALS = 2842.3289 - EELEC = -21480.3886 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60219.0261 - Density = 0.9869 - DV/DL = -37.8458 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 206.37 - SC_Etot= 4.3060 SC_EKtot= 4.3060 SC_EPtot = 0.0000 - SC_BOND= 4.8816 SC_ANGLE= 2.5832 SC_DIHED = 4.1283 - SC_14NB= 1.1136 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 391000 TIME(PS) = 802.000 TEMP(K) = 300.89 PRESS = 0.0 - Etot = -15587.7130 EKtot = 3551.4014 EPtot = -19139.1143 - BOND = 22.3590 ANGLE = 19.3662 DIHED = 22.9856 - 1-4 NB = 15.9316 1-4 EEL = -638.0232 VDWAALS = 2804.3636 - EELEC = -21386.0971 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59950.4711 - Density = 0.9901 - DV/DL = -39.6959 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 391000 TIME(PS) = 802.000 TEMP(K) = 300.87 PRESS = 0.0 - Etot = -15581.7188 EKtot = 3557.3955 EPtot = -19139.1143 - BOND = 22.3590 ANGLE = 19.3662 DIHED = 22.9856 - 1-4 NB = 15.9316 1-4 EEL = -638.0232 VDWAALS = 2804.3636 - EELEC = -21386.0971 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59950.4711 - Density = 0.9914 - DV/DL = -39.6959 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 300.81 - SC_Etot= 6.2767 SC_EKtot= 6.2767 SC_EPtot = 0.0000 - SC_BOND= 4.5798 SC_ANGLE= 2.1685 SC_DIHED = 4.7672 - SC_14NB= 0.4962 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 392000 TIME(PS) = 804.000 TEMP(K) = 296.42 PRESS = 0.0 - Etot = -15526.6100 EKtot = 3498.6377 EPtot = -19025.2477 - BOND = 29.3779 ANGLE = 10.6860 DIHED = 14.8436 - 1-4 NB = 13.8135 1-4 EEL = -635.1087 VDWAALS = 2899.1883 - EELEC = -21358.0484 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60069.4578 - Density = 0.9882 - DV/DL = -28.0232 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 392000 TIME(PS) = 804.000 TEMP(K) = 296.30 PRESS = 0.0 - Etot = -15521.8908 EKtot = 3503.3569 EPtot = -19025.2477 - BOND = 29.3779 ANGLE = 10.6860 DIHED = 14.8436 - 1-4 NB = 13.8135 1-4 EEL = -635.1087 VDWAALS = 2899.1883 - EELEC = -21358.0484 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60069.4578 - Density = 0.9894 - DV/DL = -28.0232 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 270.97 - SC_Etot= 5.6539 SC_EKtot= 5.6539 SC_EPtot = 0.0000 - SC_BOND= 1.0602 SC_ANGLE= 3.5312 SC_DIHED = 3.2389 - SC_14NB= 0.4488 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 393000 TIME(PS) = 806.000 TEMP(K) = 301.19 PRESS = 0.0 - Etot = -15442.4638 EKtot = 3554.9028 EPtot = -18997.3666 - BOND = 19.6312 ANGLE = 26.7897 DIHED = 21.1124 - 1-4 NB = 16.9731 1-4 EEL = -641.7568 VDWAALS = 2836.0246 - EELEC = -21276.1407 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60412.0082 - Density = 0.9826 - DV/DL = -28.8060 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 393000 TIME(PS) = 806.000 TEMP(K) = 301.31 PRESS = 0.0 - Etot = -15434.7836 EKtot = 3562.5830 EPtot = -18997.3666 - BOND = 19.6312 ANGLE = 26.7897 DIHED = 21.1124 - 1-4 NB = 16.9731 1-4 EEL = -641.7568 VDWAALS = 2836.0246 - EELEC = -21276.1407 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60412.0082 - Density = 0.9838 - DV/DL = -28.8060 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 370.73 - SC_Etot= 7.7356 SC_EKtot= 7.7356 SC_EPtot = 0.0000 - SC_BOND= 2.8827 SC_ANGLE= 2.8475 SC_DIHED = 3.1936 - SC_14NB= 0.3102 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 394000 TIME(PS) = 808.000 TEMP(K) = 298.83 PRESS = 0.0 - Etot = -15486.2583 EKtot = 3527.0217 EPtot = -19013.2801 - BOND = 18.6036 ANGLE = 18.8130 DIHED = 19.6420 - 1-4 NB = 16.9997 1-4 EEL = -646.0771 VDWAALS = 2839.4754 - EELEC = -21280.7366 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59780.7191 - Density = 0.9930 - DV/DL = -45.1441 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 394000 TIME(PS) = 808.000 TEMP(K) = 299.02 PRESS = 0.0 - Etot = -15477.7635 EKtot = 3535.5166 EPtot = -19013.2801 - BOND = 18.6036 ANGLE = 18.8130 DIHED = 19.6420 - 1-4 NB = 16.9997 1-4 EEL = -646.0771 VDWAALS = 2839.4754 - EELEC = -21280.7366 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59780.7191 - Density = 0.9942 - DV/DL = -45.1441 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 450.60 - SC_Etot= 9.4020 SC_EKtot= 9.4020 SC_EPtot = 0.0000 - SC_BOND= 0.7590 SC_ANGLE= 7.9844 SC_DIHED = 5.2078 - SC_14NB= 1.4613 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 395000 TIME(PS) = 810.000 TEMP(K) = 302.00 PRESS = 0.0 - Etot = -15473.6723 EKtot = 3564.4277 EPtot = -19038.1000 - BOND = 22.1651 ANGLE = 23.0055 DIHED = 17.2960 - 1-4 NB = 16.4669 1-4 EEL = -641.8501 VDWAALS = 2859.4502 - EELEC = -21334.6336 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.8485 - Density = 0.9862 - DV/DL = -41.8419 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 395000 TIME(PS) = 810.000 TEMP(K) = 301.95 PRESS = 0.0 - Etot = -15467.9225 EKtot = 3570.1775 EPtot = -19038.1000 - BOND = 22.1651 ANGLE = 23.0055 DIHED = 17.2960 - 1-4 NB = 16.4669 1-4 EEL = -641.8501 VDWAALS = 2859.4502 - EELEC = -21334.6336 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.8485 - Density = 0.9874 - DV/DL = -41.8419 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 382.63 - SC_Etot= 7.9839 SC_EKtot= 7.9839 SC_EPtot = 0.0000 - SC_BOND= 4.8902 SC_ANGLE= 1.7580 SC_DIHED = 7.9710 - SC_14NB= 0.9566 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 396000 TIME(PS) = 812.000 TEMP(K) = 295.39 PRESS = 0.0 - Etot = -15623.8897 EKtot = 3486.4700 EPtot = -19110.3597 - BOND = 20.8491 ANGLE = 23.1896 DIHED = 18.2560 - 1-4 NB = 12.3651 1-4 EEL = -638.1741 VDWAALS = 2837.1144 - EELEC = -21383.9598 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.7151 - Density = 0.9884 - DV/DL = -28.9935 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 396000 TIME(PS) = 812.000 TEMP(K) = 295.27 PRESS = 0.0 - Etot = -15619.1720 EKtot = 3491.1877 EPtot = -19110.3597 - BOND = 20.8491 ANGLE = 23.1896 DIHED = 18.2560 - 1-4 NB = 12.3651 1-4 EEL = -638.1741 VDWAALS = 2837.1144 - EELEC = -21383.9598 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.7151 - Density = 0.9896 - DV/DL = -28.9935 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 237.17 - SC_Etot= 4.9487 SC_EKtot= 4.9487 SC_EPtot = 0.0000 - SC_BOND= 1.0503 SC_ANGLE= 3.2319 SC_DIHED = 7.4045 - SC_14NB= 1.0010 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 397000 TIME(PS) = 814.000 TEMP(K) = 306.44 PRESS = 0.0 - Etot = -15354.8644 EKtot = 3616.8406 EPtot = -18971.7050 - BOND = 18.9109 ANGLE = 25.4388 DIHED = 15.7703 - 1-4 NB = 14.1970 1-4 EEL = -643.8766 VDWAALS = 2822.0786 - EELEC = -21224.2241 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59917.6059 - Density = 0.9907 - DV/DL = -39.8502 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 397000 TIME(PS) = 814.000 TEMP(K) = 306.60 PRESS = 0.0 - Etot = -15346.5749 EKtot = 3625.1301 EPtot = -18971.7050 - BOND = 18.9109 ANGLE = 25.4388 DIHED = 15.7703 - 1-4 NB = 14.1970 1-4 EEL = -643.8766 VDWAALS = 2822.0786 - EELEC = -21224.2241 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59917.6059 - Density = 0.9919 - DV/DL = -39.8502 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 408.49 - SC_Etot= 8.5233 SC_EKtot= 8.5233 SC_EPtot = 0.0000 - SC_BOND= 6.1270 SC_ANGLE= 5.3337 SC_DIHED = 7.4721 - SC_14NB= 0.6761 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 398000 TIME(PS) = 816.000 TEMP(K) = 299.00 PRESS = 0.0 - Etot = -15469.3477 EKtot = 3529.0933 EPtot = -18998.4409 - BOND = 23.7593 ANGLE = 16.8152 DIHED = 23.1938 - 1-4 NB = 16.2057 1-4 EEL = -637.1437 VDWAALS = 2727.7619 - EELEC = -21169.0332 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60183.1989 - Density = 0.9863 - DV/DL = -41.8092 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 398000 TIME(PS) = 816.000 TEMP(K) = 299.04 PRESS = 0.0 - Etot = -15462.6992 EKtot = 3535.7417 EPtot = -18998.4409 - BOND = 23.7593 ANGLE = 16.8152 DIHED = 23.1938 - 1-4 NB = 16.2057 1-4 EEL = -637.1437 VDWAALS = 2727.7619 - EELEC = -21169.0332 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60183.1989 - Density = 0.9875 - DV/DL = -41.8092 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 323.05 - SC_Etot= 6.7405 SC_EKtot= 6.7405 SC_EPtot = 0.0000 - SC_BOND= 3.7440 SC_ANGLE= 5.3889 SC_DIHED = 6.2857 - SC_14NB= 0.7692 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 399000 TIME(PS) = 818.000 TEMP(K) = 302.32 PRESS = 0.0 - Etot = -15461.3015 EKtot = 3568.2266 EPtot = -19029.5280 - BOND = 21.7958 ANGLE = 12.8095 DIHED = 16.5107 - 1-4 NB = 17.5643 1-4 EEL = -642.9021 VDWAALS = 2768.7076 - EELEC = -21224.0138 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59637.5885 - Density = 0.9953 - DV/DL = -37.9723 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 399000 TIME(PS) = 818.000 TEMP(K) = 302.23 PRESS = 0.0 - Etot = -15455.9860 EKtot = 3573.5420 EPtot = -19029.5280 - BOND = 21.7958 ANGLE = 12.8095 DIHED = 16.5107 - 1-4 NB = 17.5643 1-4 EEL = -642.9021 VDWAALS = 2768.7076 - EELEC = -21224.0138 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59637.5885 - Density = 0.9966 - DV/DL = -37.9723 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 274.52 - SC_Etot= 5.7281 SC_EKtot= 5.7281 SC_EPtot = 0.0000 - SC_BOND= 1.3157 SC_ANGLE= 1.4900 SC_DIHED = 8.5019 - SC_14NB= 0.6079 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 293.80 PRESS = 0.0 - Etot = -15514.3591 EKtot = 3467.7021 EPtot = -18982.0613 - BOND = 20.4188 ANGLE = 28.4935 DIHED = 16.1351 - 1-4 NB = 15.7511 1-4 EEL = -647.3101 VDWAALS = 2668.1535 - EELEC = -21083.7032 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59944.8090 - Density = 0.9902 - DV/DL = -20.1330 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 293.95 PRESS = 0.0 - Etot = -15506.4988 EKtot = 3475.5625 EPtot = -18982.0613 - BOND = 20.4188 ANGLE = 28.4935 DIHED = 16.1351 - 1-4 NB = 15.7511 1-4 EEL = -647.3101 VDWAALS = 2668.1535 - EELEC = -21083.7032 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59944.8090 - Density = 0.9915 - DV/DL = -20.1330 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 384.99 - SC_Etot= 8.0329 SC_EKtot= 8.0329 SC_EPtot = 0.0000 - SC_BOND= 1.5611 SC_ANGLE= 4.5748 SC_DIHED = 7.5244 - SC_14NB= 0.3336 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 298.97 PRESS = 0.0 - Etot = -15492.6816 EKtot = 3528.7650 EPtot = -19021.4465 - BOND = 22.9756 ANGLE = 19.7408 DIHED = 17.5158 - 1-4 NB = 15.2501 1-4 EEL = -640.2338 VDWAALS = 2784.0724 - EELEC = -21240.7675 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59958.0997 - Density = 0.9901 - DV/DL = -31.6926 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.87 PRESS = 0.0 - Etot = 76.3070 EKtot = 45.6392 EPtot = 63.5277 - BOND = 3.8358 ANGLE = 3.4845 DIHED = 3.4995 - 1-4 NB = 1.4351 1-4 EEL = 4.1263 VDWAALS = 68.5954 - EELEC = 104.3276 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 393.6609 - Density = 0.0065 - DV/DL = 7.5244 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 298.90 PRESS = 0.0 - Etot = -15487.3046 EKtot = 3534.1419 EPtot = -19021.4465 - BOND = 22.9756 ANGLE = 19.7408 DIHED = 17.5158 - 1-4 NB = 15.2501 1-4 EEL = -640.2338 VDWAALS = 2784.0724 - EELEC = -21240.7675 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59958.0997 - Density = 0.9913 - DV/DL = -31.6926 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 293.52 - SC_Etot= 17.6891 SC_EKtot= 6.1245 SC_EPtot = 11.5646 - SC_BOND= 2.7793 SC_ANGLE= 3.2897 SC_DIHED = 5.0127 - SC_14NB= 0.5999 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.87 PRESS = 0.0 - Etot = 76.4557 EKtot = 45.7562 EPtot = 63.5277 - BOND = 3.8358 ANGLE = 3.4845 DIHED = 3.4995 - 1-4 NB = 1.4351 1-4 EEL = 4.1263 VDWAALS = 68.5954 - EELEC = 104.3276 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 393.6609 - Density = 0.0065 - DV/DL = 7.5244 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 88.13 - SC_Etot= 3.1821 SC_EKtot= 1.8388 SC_EPtot = 2.6360 - SC_BOND= 1.5055 SC_ANGLE= 1.4028 SC_DIHED = 1.5361 - SC_14NB= 0.2828 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.87 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -31.3769 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3364 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -31.3769 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 401000 TIME(PS) = 822.000 TEMP(K) = 295.77 PRESS = 0.0 - Etot = -15608.2758 EKtot = 3490.9705 EPtot = -19099.2462 - BOND = 26.2498 ANGLE = 17.7709 DIHED = 22.1686 - 1-4 NB = 15.4877 1-4 EEL = -646.8171 VDWAALS = 2837.8639 - EELEC = -21371.9700 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59336.0304 - Density = 1.0004 - DV/DL = -34.4792 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 401000 TIME(PS) = 822.000 TEMP(K) = 295.64 PRESS = 0.0 - Etot = -15603.6898 EKtot = 3495.5564 EPtot = -19099.2462 - BOND = 26.2498 ANGLE = 17.7709 DIHED = 22.1686 - 1-4 NB = 15.4877 1-4 EEL = -646.8171 VDWAALS = 2837.8639 - EELEC = -21371.9700 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59336.0304 - Density = 1.0016 - DV/DL = -34.4792 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 265.94 - SC_Etot= 5.5490 SC_EKtot= 5.5490 SC_EPtot = 0.0000 - SC_BOND= 2.3844 SC_ANGLE= 3.0643 SC_DIHED = 6.7145 - SC_14NB= 0.4906 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 402000 TIME(PS) = 824.000 TEMP(K) = 296.06 PRESS = 0.0 - Etot = -15541.4004 EKtot = 3494.3550 EPtot = -19035.7554 - BOND = 25.9659 ANGLE = 16.6988 DIHED = 20.6562 - 1-4 NB = 13.6552 1-4 EEL = -639.4621 VDWAALS = 2593.3777 - EELEC = -21066.6470 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59741.2845 - Density = 0.9936 - DV/DL = -34.7351 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 402000 TIME(PS) = 824.000 TEMP(K) = 296.11 PRESS = 0.0 - Etot = -15534.6362 EKtot = 3501.1191 EPtot = -19035.7554 - BOND = 25.9659 ANGLE = 16.6988 DIHED = 20.6562 - 1-4 NB = 13.6552 1-4 EEL = -639.4621 VDWAALS = 2593.3777 - EELEC = -21066.6470 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59741.2845 - Density = 0.9948 - DV/DL = -34.7351 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 339.70 - SC_Etot= 7.0879 SC_EKtot= 7.0879 SC_EPtot = 0.0000 - SC_BOND= 2.4452 SC_ANGLE= 4.2027 SC_DIHED = 7.7227 - SC_14NB= 0.5902 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 403000 TIME(PS) = 826.000 TEMP(K) = 303.12 PRESS = 0.0 - Etot = -15500.0372 EKtot = 3577.6621 EPtot = -19077.6993 - BOND = 29.2997 ANGLE = 16.4604 DIHED = 17.3631 - 1-4 NB = 13.2541 1-4 EEL = -642.0763 VDWAALS = 2806.8026 - EELEC = -21318.8029 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60653.2128 - Density = 0.9787 - DV/DL = -40.0264 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 403000 TIME(PS) = 826.000 TEMP(K) = 302.95 PRESS = 0.0 - Etot = -15495.7262 EKtot = 3581.9731 EPtot = -19077.6993 - BOND = 29.2997 ANGLE = 16.4604 DIHED = 17.3631 - 1-4 NB = 13.2541 1-4 EEL = -642.0763 VDWAALS = 2806.8026 - EELEC = -21318.8029 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60653.2128 - Density = 0.9799 - DV/DL = -40.0264 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 266.77 - SC_Etot= 5.5662 SC_EKtot= 5.5662 SC_EPtot = 0.0000 - SC_BOND= 3.4522 SC_ANGLE= 2.6687 SC_DIHED = 6.2046 - SC_14NB= 1.0390 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 404000 TIME(PS) = 828.000 TEMP(K) = 296.71 PRESS = 0.0 - Etot = -15485.7260 EKtot = 3502.0276 EPtot = -18987.7536 - BOND = 17.0192 ANGLE = 23.4022 DIHED = 17.2114 - 1-4 NB = 14.2439 1-4 EEL = -642.2561 VDWAALS = 2692.6186 - EELEC = -21109.9928 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60637.4316 - Density = 0.9789 - DV/DL = -35.1752 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 404000 TIME(PS) = 828.000 TEMP(K) = 296.41 PRESS = 0.0 - Etot = -15483.1039 EKtot = 3504.6497 EPtot = -18987.7536 - BOND = 17.0192 ANGLE = 23.4022 DIHED = 17.2114 - 1-4 NB = 14.2439 1-4 EEL = -642.2561 VDWAALS = 2692.6186 - EELEC = -21109.9928 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60637.4316 - Density = 0.9801 - DV/DL = -35.1752 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 197.35 - SC_Etot= 4.1177 SC_EKtot= 4.1177 SC_EPtot = 0.0000 - SC_BOND= 4.5989 SC_ANGLE= 1.4877 SC_DIHED = 6.6136 - SC_14NB= 0.5534 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 405000 TIME(PS) = 830.000 TEMP(K) = 295.57 PRESS = 0.0 - Etot = -15584.9913 EKtot = 3488.5564 EPtot = -19073.5477 - BOND = 18.8862 ANGLE = 17.5405 DIHED = 11.8796 - 1-4 NB = 15.7600 1-4 EEL = -634.5936 VDWAALS = 2832.5221 - EELEC = -21335.5424 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60120.9672 - Density = 0.9873 - DV/DL = -31.8479 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 405000 TIME(PS) = 830.000 TEMP(K) = 295.45 PRESS = 0.0 - Etot = -15580.2510 EKtot = 3493.2966 EPtot = -19073.5477 - BOND = 18.8862 ANGLE = 17.5405 DIHED = 11.8796 - 1-4 NB = 15.7600 1-4 EEL = -634.5936 VDWAALS = 2832.5221 - EELEC = -21335.5424 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60120.9672 - Density = 0.9886 - DV/DL = -31.8479 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 278.63 - SC_Etot= 5.8137 SC_EKtot= 5.8137 SC_EPtot = 0.0000 - SC_BOND= 0.8283 SC_ANGLE= 4.5781 SC_DIHED = 5.6279 - SC_14NB= 0.6324 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 406000 TIME(PS) = 832.000 TEMP(K) = 298.23 PRESS = 0.0 - Etot = -15544.1045 EKtot = 3519.9756 EPtot = -19064.0801 - BOND = 21.3962 ANGLE = 16.6815 DIHED = 13.0760 - 1-4 NB = 13.8401 1-4 EEL = -639.3889 VDWAALS = 2805.1942 - EELEC = -21294.8793 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59866.5054 - Density = 0.9915 - DV/DL = -38.1187 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 406000 TIME(PS) = 832.000 TEMP(K) = 297.89 PRESS = 0.0 - Etot = -15541.8751 EKtot = 3522.2051 EPtot = -19064.0801 - BOND = 21.3962 ANGLE = 16.6815 DIHED = 13.0760 - 1-4 NB = 13.8401 1-4 EEL = -639.3889 VDWAALS = 2805.1942 - EELEC = -21294.8793 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59866.5054 - Density = 0.9928 - DV/DL = -38.1187 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 174.66 - SC_Etot= 3.6443 SC_EKtot= 3.6443 SC_EPtot = 0.0000 - SC_BOND= 2.3227 SC_ANGLE= 4.8703 SC_DIHED = 4.5875 - SC_14NB= 0.5372 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 407000 TIME(PS) = 834.000 TEMP(K) = 298.61 PRESS = 0.0 - Etot = -15469.5991 EKtot = 3524.4626 EPtot = -18994.0617 - BOND = 21.6450 ANGLE = 19.0816 DIHED = 13.2500 - 1-4 NB = 17.6368 1-4 EEL = -648.8158 VDWAALS = 2821.9423 - EELEC = -21238.8016 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60303.1123 - Density = 0.9844 - DV/DL = -33.5636 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 407000 TIME(PS) = 834.000 TEMP(K) = 298.52 PRESS = 0.0 - Etot = -15464.4677 EKtot = 3529.5940 EPtot = -18994.0617 - BOND = 21.6450 ANGLE = 19.0816 DIHED = 13.2500 - 1-4 NB = 17.6368 1-4 EEL = -648.8158 VDWAALS = 2821.9423 - EELEC = -21238.8016 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60303.1123 - Density = 0.9856 - DV/DL = -33.5636 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 285.82 - SC_Etot= 5.9638 SC_EKtot= 5.9638 SC_EPtot = 0.0000 - SC_BOND= 2.0784 SC_ANGLE= 4.1301 SC_DIHED = 3.5522 - SC_14NB= 0.4239 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 408000 TIME(PS) = 836.000 TEMP(K) = 297.75 PRESS = 0.0 - Etot = -15566.1803 EKtot = 3514.2974 EPtot = -19080.4777 - BOND = 26.4101 ANGLE = 23.3570 DIHED = 14.2491 - 1-4 NB = 15.2791 1-4 EEL = -649.0795 VDWAALS = 2788.9108 - EELEC = -21299.6042 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60472.6481 - Density = 0.9816 - DV/DL = -28.0613 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 408000 TIME(PS) = 836.000 TEMP(K) = 297.58 PRESS = 0.0 - Etot = -15561.9542 EKtot = 3518.5234 EPtot = -19080.4777 - BOND = 26.4101 ANGLE = 23.3570 DIHED = 14.2491 - 1-4 NB = 15.2791 1-4 EEL = -649.0795 VDWAALS = 2788.9108 - EELEC = -21299.6042 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60472.6481 - Density = 0.9828 - DV/DL = -28.0613 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 222.85 - SC_Etot= 4.6498 SC_EKtot= 4.6498 SC_EPtot = 0.0000 - SC_BOND= 3.2956 SC_ANGLE= 2.7839 SC_DIHED = 4.2444 - SC_14NB= 0.3941 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 409000 TIME(PS) = 838.000 TEMP(K) = 290.89 PRESS = 0.0 - Etot = -15644.7554 EKtot = 3433.3787 EPtot = -19078.1341 - BOND = 17.8960 ANGLE = 21.2879 DIHED = 14.3173 - 1-4 NB = 15.5411 1-4 EEL = -638.0302 VDWAALS = 2894.5633 - EELEC = -21403.7096 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60363.4683 - Density = 0.9834 - DV/DL = -28.8701 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 409000 TIME(PS) = 838.000 TEMP(K) = 290.82 PRESS = 0.0 - Etot = -15639.5523 EKtot = 3438.5818 EPtot = -19078.1341 - BOND = 17.8960 ANGLE = 21.2879 DIHED = 14.3173 - 1-4 NB = 15.5411 1-4 EEL = -638.0302 VDWAALS = 2894.5633 - EELEC = -21403.7096 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60363.4683 - Density = 0.9846 - DV/DL = -28.8701 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 267.34 - SC_Etot= 5.5782 SC_EKtot= 5.5782 SC_EPtot = 0.0000 - SC_BOND= 4.6712 SC_ANGLE= 4.4582 SC_DIHED = 3.4008 - SC_14NB= 0.3898 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 410000 TIME(PS) = 840.000 TEMP(K) = 294.84 PRESS = 0.0 - Etot = -15541.6317 EKtot = 3480.0327 EPtot = -19021.6645 - BOND = 26.1687 ANGLE = 22.4081 DIHED = 20.1528 - 1-4 NB = 13.1654 1-4 EEL = -636.8931 VDWAALS = 2700.7718 - EELEC = -21167.4381 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60011.5629 - Density = 0.9891 - DV/DL = -26.3256 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 410000 TIME(PS) = 840.000 TEMP(K) = 294.87 PRESS = 0.0 - Etot = -15535.1527 EKtot = 3486.5117 EPtot = -19021.6645 - BOND = 26.1687 ANGLE = 22.4081 DIHED = 20.1528 - 1-4 NB = 13.1654 1-4 EEL = -636.8931 VDWAALS = 2700.7718 - EELEC = -21167.4381 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60011.5629 - Density = 0.9904 - DV/DL = -26.3256 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 334.63 - SC_Etot= 6.9822 SC_EKtot= 6.9822 SC_EPtot = 0.0000 - SC_BOND= 1.1612 SC_ANGLE= 2.2697 SC_DIHED = 4.7308 - SC_14NB= 0.4492 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 411000 TIME(PS) = 842.000 TEMP(K) = 297.79 PRESS = 0.0 - Etot = -15526.6308 EKtot = 3514.8252 EPtot = -19041.4560 - BOND = 18.8822 ANGLE = 17.6793 DIHED = 22.1949 - 1-4 NB = 15.3976 1-4 EEL = -643.2364 VDWAALS = 2727.8807 - EELEC = -21200.2542 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59584.8579 - Density = 0.9962 - DV/DL = -37.6493 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 411000 TIME(PS) = 842.000 TEMP(K) = 297.63 PRESS = 0.0 - Etot = -15522.3418 EKtot = 3519.1143 EPtot = -19041.4560 - BOND = 18.8822 ANGLE = 17.6793 DIHED = 22.1949 - 1-4 NB = 15.3976 1-4 EEL = -643.2364 VDWAALS = 2727.8807 - EELEC = -21200.2542 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59584.8579 - Density = 0.9974 - DV/DL = -37.6493 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 218.70 - SC_Etot= 4.5634 SC_EKtot= 4.5634 SC_EPtot = 0.0000 - SC_BOND= 3.2174 SC_ANGLE= 4.7061 SC_DIHED = 4.1474 - SC_14NB= 0.5723 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 412000 TIME(PS) = 844.000 TEMP(K) = 294.65 PRESS = 0.0 - Etot = -15556.5813 EKtot = 3477.7378 EPtot = -19034.3191 - BOND = 20.4235 ANGLE = 21.9057 DIHED = 15.7242 - 1-4 NB = 13.2483 1-4 EEL = -637.2971 VDWAALS = 2739.6310 - EELEC = -21207.9547 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59516.9959 - Density = 0.9974 - DV/DL = -34.7693 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 412000 TIME(PS) = 844.000 TEMP(K) = 294.58 PRESS = 0.0 - Etot = -15551.2288 EKtot = 3483.0903 EPtot = -19034.3191 - BOND = 20.4235 ANGLE = 21.9057 DIHED = 15.7242 - 1-4 NB = 13.2483 1-4 EEL = -637.2971 VDWAALS = 2739.6310 - EELEC = -21207.9547 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59516.9959 - Density = 0.9986 - DV/DL = -34.7693 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 331.71 - SC_Etot= 6.9213 SC_EKtot= 6.9213 SC_EPtot = 0.0000 - SC_BOND= 1.5285 SC_ANGLE= 4.8878 SC_DIHED = 3.3915 - SC_14NB= 0.4344 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 413000 TIME(PS) = 846.000 TEMP(K) = 289.89 PRESS = 0.0 - Etot = -15637.3507 EKtot = 3421.5344 EPtot = -19058.8851 - BOND = 26.8088 ANGLE = 17.0382 DIHED = 13.1793 - 1-4 NB = 15.2153 1-4 EEL = -640.4330 VDWAALS = 2927.9727 - EELEC = -21418.6664 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59982.4410 - Density = 0.9896 - DV/DL = -42.3063 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 413000 TIME(PS) = 846.000 TEMP(K) = 289.75 PRESS = 0.0 - Etot = -15632.9782 EKtot = 3425.9070 EPtot = -19058.8851 - BOND = 26.8088 ANGLE = 17.0382 DIHED = 13.1793 - 1-4 NB = 15.2153 1-4 EEL = -640.4330 VDWAALS = 2927.9727 - EELEC = -21418.6664 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59982.4410 - Density = 0.9908 - DV/DL = -42.3063 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 280.26 - SC_Etot= 5.8478 SC_EKtot= 5.8478 SC_EPtot = 0.0000 - SC_BOND= 1.6288 SC_ANGLE= 2.5496 SC_DIHED = 6.1307 - SC_14NB= 0.4493 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 414000 TIME(PS) = 848.000 TEMP(K) = 299.85 PRESS = 0.0 - Etot = -15565.2314 EKtot = 3539.1521 EPtot = -19104.3835 - BOND = 19.8449 ANGLE = 18.0315 DIHED = 11.3535 - 1-4 NB = 16.5889 1-4 EEL = -639.0709 VDWAALS = 2735.0341 - EELEC = -21266.1655 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59353.4004 - Density = 1.0001 - DV/DL = -24.6510 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 414000 TIME(PS) = 848.000 TEMP(K) = 299.76 PRESS = 0.0 - Etot = -15560.1328 EKtot = 3544.2507 EPtot = -19104.3835 - BOND = 19.8449 ANGLE = 18.0315 DIHED = 11.3535 - 1-4 NB = 16.5889 1-4 EEL = -639.0709 VDWAALS = 2735.0341 - EELEC = -21266.1655 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59353.4004 - Density = 1.0013 - DV/DL = -24.6510 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 263.71 - SC_Etot= 5.5024 SC_EKtot= 5.5024 SC_EPtot = 0.0000 - SC_BOND= 1.9590 SC_ANGLE= 1.1154 SC_DIHED = 7.5518 - SC_14NB= 0.2083 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 415000 TIME(PS) = 850.000 TEMP(K) = 296.77 PRESS = 0.0 - Etot = -15654.5974 EKtot = 3502.7776 EPtot = -19157.3750 - BOND = 21.5067 ANGLE = 19.7933 DIHED = 12.0150 - 1-4 NB = 15.7290 1-4 EEL = -646.0684 VDWAALS = 2670.3905 - EELEC = -21250.7410 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59562.7100 - Density = 0.9966 - DV/DL = -34.5419 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 415000 TIME(PS) = 850.000 TEMP(K) = 296.81 PRESS = 0.0 - Etot = -15647.9756 EKtot = 3509.3994 EPtot = -19157.3750 - BOND = 21.5067 ANGLE = 19.7933 DIHED = 12.0150 - 1-4 NB = 15.7290 1-4 EEL = -646.0684 VDWAALS = 2670.3905 - EELEC = -21250.7410 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59562.7100 - Density = 0.9978 - DV/DL = -34.5419 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 350.49 - SC_Etot= 7.3132 SC_EKtot= 7.3132 SC_EPtot = 0.0000 - SC_BOND= 5.4013 SC_ANGLE= 1.4115 SC_DIHED = 4.3070 - SC_14NB= 0.6565 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 416000 TIME(PS) = 852.000 TEMP(K) = 298.32 PRESS = 0.0 - Etot = -15548.4047 EKtot = 3521.0979 EPtot = -19069.5026 - BOND = 24.2270 ANGLE = 18.9540 DIHED = 14.7302 - 1-4 NB = 16.0016 1-4 EEL = -639.1344 VDWAALS = 2728.1462 - EELEC = -21232.4271 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60049.2752 - Density = 0.9885 - DV/DL = -30.2656 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 416000 TIME(PS) = 852.000 TEMP(K) = 298.20 PRESS = 0.0 - Etot = -15543.6762 EKtot = 3525.8264 EPtot = -19069.5026 - BOND = 24.2270 ANGLE = 18.9540 DIHED = 14.7302 - 1-4 NB = 16.0016 1-4 EEL = -639.1344 VDWAALS = 2728.1462 - EELEC = -21232.4271 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60049.2752 - Density = 0.9897 - DV/DL = -30.2656 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 284.86 - SC_Etot= 5.9438 SC_EKtot= 5.9438 SC_EPtot = 0.0000 - SC_BOND= 4.2986 SC_ANGLE= 4.1296 SC_DIHED = 3.7549 - SC_14NB= 0.0585 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 417000 TIME(PS) = 854.000 TEMP(K) = 293.47 PRESS = 0.0 - Etot = -15541.1943 EKtot = 3463.8442 EPtot = -19005.0385 - BOND = 21.4732 ANGLE = 19.5506 DIHED = 22.1195 - 1-4 NB = 15.0305 1-4 EEL = -647.1356 VDWAALS = 2724.3827 - EELEC = -21160.4596 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59902.3929 - Density = 0.9909 - DV/DL = -32.4865 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 417000 TIME(PS) = 854.000 TEMP(K) = 293.29 PRESS = 0.0 - Etot = -15537.1928 EKtot = 3467.8457 EPtot = -19005.0385 - BOND = 21.4732 ANGLE = 19.5506 DIHED = 22.1195 - 1-4 NB = 15.0305 1-4 EEL = -647.1356 VDWAALS = 2724.3827 - EELEC = -21160.4596 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59902.3929 - Density = 0.9922 - DV/DL = -32.4865 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 198.09 - SC_Etot= 4.1332 SC_EKtot= 4.1332 SC_EPtot = 0.0000 - SC_BOND= 2.1037 SC_ANGLE= 4.2116 SC_DIHED = 7.8073 - SC_14NB= 0.4717 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 418000 TIME(PS) = 856.000 TEMP(K) = 294.91 PRESS = 0.0 - Etot = -15511.5099 EKtot = 3480.8179 EPtot = -18992.3278 - BOND = 23.5694 ANGLE = 18.3102 DIHED = 20.4904 - 1-4 NB = 15.4574 1-4 EEL = -641.7610 VDWAALS = 2745.8646 - EELEC = -21174.2589 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59664.5263 - Density = 0.9949 - DV/DL = -21.8836 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 418000 TIME(PS) = 856.000 TEMP(K) = 294.77 PRESS = 0.0 - Etot = -15506.9735 EKtot = 3485.3542 EPtot = -18992.3278 - BOND = 23.5694 ANGLE = 18.3102 DIHED = 20.4904 - 1-4 NB = 15.4574 1-4 EEL = -641.7610 VDWAALS = 2745.8646 - EELEC = -21174.2589 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59664.5263 - Density = 0.9961 - DV/DL = -21.8836 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 242.08 - SC_Etot= 5.0512 SC_EKtot= 5.0512 SC_EPtot = 0.0000 - SC_BOND= 7.6814 SC_ANGLE= 1.8626 SC_DIHED = 7.6065 - SC_14NB= 0.8448 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 419000 TIME(PS) = 858.000 TEMP(K) = 299.27 PRESS = 0.0 - Etot = -15551.4875 EKtot = 3532.2925 EPtot = -19083.7800 - BOND = 17.0353 ANGLE = 15.0848 DIHED = 20.5242 - 1-4 NB = 14.9573 1-4 EEL = -638.1413 VDWAALS = 2797.0703 - EELEC = -21310.3106 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60029.7822 - Density = 0.9888 - DV/DL = -18.4175 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 419000 TIME(PS) = 858.000 TEMP(K) = 299.01 PRESS = 0.0 - Etot = -15548.3903 EKtot = 3535.3896 EPtot = -19083.7800 - BOND = 17.0353 ANGLE = 15.0848 DIHED = 20.5242 - 1-4 NB = 14.9573 1-4 EEL = -638.1413 VDWAALS = 2797.0703 - EELEC = -21310.3106 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60029.7822 - Density = 0.9901 - DV/DL = -18.4175 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 199.87 - SC_Etot= 4.1704 SC_EKtot= 4.1704 SC_EPtot = 0.0000 - SC_BOND= 5.0603 SC_ANGLE= 1.9404 SC_DIHED = 3.8147 - SC_14NB= 0.0708 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 420000 TIME(PS) = 860.000 TEMP(K) = 300.00 PRESS = 0.0 - Etot = -15385.3450 EKtot = 3540.8525 EPtot = -18926.1976 - BOND = 21.4252 ANGLE = 20.2520 DIHED = 22.6963 - 1-4 NB = 15.7021 1-4 EEL = -643.2077 VDWAALS = 2907.5287 - EELEC = -21270.5942 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60108.4039 - Density = 0.9875 - DV/DL = -12.1356 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 420000 TIME(PS) = 860.000 TEMP(K) = 300.09 PRESS = 0.0 - Etot = -15377.9705 EKtot = 3548.2271 EPtot = -18926.1976 - BOND = 21.4252 ANGLE = 20.2520 DIHED = 22.6963 - 1-4 NB = 15.7021 1-4 EEL = -643.2077 VDWAALS = 2907.5287 - EELEC = -21270.5942 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60108.4039 - Density = 0.9888 - DV/DL = -12.1356 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 367.03 - SC_Etot= 7.6584 SC_EKtot= 7.6584 SC_EPtot = 0.0000 - SC_BOND= 1.0738 SC_ANGLE= 1.2787 SC_DIHED = 2.7865 - SC_14NB= 0.4837 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 421000 TIME(PS) = 862.000 TEMP(K) = 299.96 PRESS = 0.0 - Etot = -15328.8064 EKtot = 3540.4443 EPtot = -18869.2507 - BOND = 22.0201 ANGLE = 20.2889 DIHED = 16.7847 - 1-4 NB = 17.0129 1-4 EEL = -640.9419 VDWAALS = 2673.9435 - EELEC = -20978.3589 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60089.2848 - Density = 0.9879 - DV/DL = -31.9572 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 421000 TIME(PS) = 862.000 TEMP(K) = 299.63 PRESS = 0.0 - Etot = -15326.4658 EKtot = 3542.7849 EPtot = -18869.2507 - BOND = 22.0201 ANGLE = 20.2889 DIHED = 16.7847 - 1-4 NB = 17.0129 1-4 EEL = -640.9419 VDWAALS = 2673.9435 - EELEC = -20978.3589 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60089.2848 - Density = 0.9891 - DV/DL = -31.9572 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 166.05 - SC_Etot= 3.4646 SC_EKtot= 3.4646 SC_EPtot = 0.0000 - SC_BOND= 5.8034 SC_ANGLE= 3.2838 SC_DIHED = 4.0548 - SC_14NB= 1.2011 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 422000 TIME(PS) = 864.000 TEMP(K) = 300.82 PRESS = 0.0 - Etot = -15420.3748 EKtot = 3550.5442 EPtot = -18970.9190 - BOND = 23.2838 ANGLE = 18.1037 DIHED = 23.6209 - 1-4 NB = 15.3433 1-4 EEL = -639.3545 VDWAALS = 2722.6526 - EELEC = -21134.5689 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60349.3049 - Density = 0.9836 - DV/DL = -33.1929 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 422000 TIME(PS) = 864.000 TEMP(K) = 300.99 PRESS = 0.0 - Etot = -15412.1136 EKtot = 3558.8054 EPtot = -18970.9190 - BOND = 23.2838 ANGLE = 18.1037 DIHED = 23.6209 - 1-4 NB = 15.3433 1-4 EEL = -639.3545 VDWAALS = 2722.6526 - EELEC = -21134.5689 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60349.3049 - Density = 0.9848 - DV/DL = -33.1929 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 411.68 - SC_Etot= 8.5899 SC_EKtot= 8.5899 SC_EPtot = 0.0000 - SC_BOND= 1.6088 SC_ANGLE= 1.9766 SC_DIHED = 3.4684 - SC_14NB= 0.3232 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 423000 TIME(PS) = 866.000 TEMP(K) = 298.61 PRESS = 0.0 - Etot = -15495.5144 EKtot = 3524.5054 EPtot = -19020.0198 - BOND = 17.9715 ANGLE = 16.5753 DIHED = 15.9771 - 1-4 NB = 15.1835 1-4 EEL = -633.9305 VDWAALS = 2806.8678 - EELEC = -21258.6645 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59814.9836 - Density = 0.9924 - DV/DL = -31.7130 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 423000 TIME(PS) = 866.000 TEMP(K) = 298.48 PRESS = 0.0 - Etot = -15490.8723 EKtot = 3529.1475 EPtot = -19020.0198 - BOND = 17.9715 ANGLE = 16.5753 DIHED = 15.9771 - 1-4 NB = 15.1835 1-4 EEL = -633.9305 VDWAALS = 2806.8678 - EELEC = -21258.6645 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59814.9836 - Density = 0.9936 - DV/DL = -31.7130 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 274.04 - SC_Etot= 5.7181 SC_EKtot= 5.7181 SC_EPtot = 0.0000 - SC_BOND= 2.4923 SC_ANGLE= 3.8334 SC_DIHED = 5.1594 - SC_14NB= 0.9568 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 424000 TIME(PS) = 868.000 TEMP(K) = 299.39 PRESS = 0.0 - Etot = -15404.3915 EKtot = 3533.6848 EPtot = -18938.0763 - BOND = 22.5058 ANGLE = 23.6258 DIHED = 23.0655 - 1-4 NB = 16.9030 1-4 EEL = -643.9841 VDWAALS = 2787.1722 - EELEC = -21167.3644 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59438.5727 - Density = 0.9987 - DV/DL = -32.8592 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 424000 TIME(PS) = 868.000 TEMP(K) = 299.34 PRESS = 0.0 - Etot = -15398.7418 EKtot = 3539.3345 EPtot = -18938.0763 - BOND = 22.5058 ANGLE = 23.6258 DIHED = 23.0655 - 1-4 NB = 16.9030 1-4 EEL = -643.9841 VDWAALS = 2787.1722 - EELEC = -21167.3644 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59438.5727 - Density = 0.9999 - DV/DL = -32.8592 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 305.06 - SC_Etot= 6.3653 SC_EKtot= 6.3653 SC_EPtot = 0.0000 - SC_BOND= 0.9289 SC_ANGLE= 2.3906 SC_DIHED = 5.9857 - SC_14NB= 0.6785 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 425000 TIME(PS) = 870.000 TEMP(K) = 292.31 PRESS = 0.0 - Etot = -15550.8658 EKtot = 3450.1111 EPtot = -19000.9769 - BOND = 24.9585 ANGLE = 19.4121 DIHED = 14.7393 - 1-4 NB = 16.9817 1-4 EEL = -645.6991 VDWAALS = 2751.4846 - EELEC = -21182.8540 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60037.0135 - Density = 0.9887 - DV/DL = -36.3217 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 425000 TIME(PS) = 870.000 TEMP(K) = 292.00 PRESS = 0.0 - Etot = -15548.4288 EKtot = 3452.5481 EPtot = -19000.9769 - BOND = 24.9585 ANGLE = 19.4121 DIHED = 14.7393 - 1-4 NB = 16.9817 1-4 EEL = -645.6991 VDWAALS = 2751.4846 - EELEC = -21182.8540 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60037.0135 - Density = 0.9899 - DV/DL = -36.3217 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 152.57 - SC_Etot= 3.1834 SC_EKtot= 3.1834 SC_EPtot = 0.0000 - SC_BOND= 4.0372 SC_ANGLE= 5.0830 SC_DIHED = 3.2694 - SC_14NB= 0.9583 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 426000 TIME(PS) = 872.000 TEMP(K) = 299.06 PRESS = 0.0 - Etot = -15450.5810 EKtot = 3529.8054 EPtot = -18980.3864 - BOND = 30.7258 ANGLE = 24.2887 DIHED = 21.6445 - 1-4 NB = 16.3771 1-4 EEL = -650.5821 VDWAALS = 2764.7802 - EELEC = -21187.6206 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60048.9034 - Density = 0.9885 - DV/DL = -28.7507 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 426000 TIME(PS) = 872.000 TEMP(K) = 298.93 PRESS = 0.0 - Etot = -15445.8688 EKtot = 3534.5176 EPtot = -18980.3864 - BOND = 30.7258 ANGLE = 24.2887 DIHED = 21.6445 - 1-4 NB = 16.3771 1-4 EEL = -650.5821 VDWAALS = 2764.7802 - EELEC = -21187.6206 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60048.9034 - Density = 0.9897 - DV/DL = -28.7507 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 231.83 - SC_Etot= 4.8373 SC_EKtot= 4.8373 SC_EPtot = 0.0000 - SC_BOND= 4.5646 SC_ANGLE= 2.3415 SC_DIHED = 4.3858 - SC_14NB= 0.7305 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 427000 TIME(PS) = 874.000 TEMP(K) = 291.42 PRESS = 0.0 - Etot = -15437.5066 EKtot = 3439.6069 EPtot = -18877.1135 - BOND = 22.5259 ANGLE = 14.4585 DIHED = 13.9007 - 1-4 NB = 16.8343 1-4 EEL = -636.8550 VDWAALS = 2868.0757 - EELEC = -21176.0537 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59959.5996 - Density = 0.9900 - DV/DL = -34.6287 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 427000 TIME(PS) = 874.000 TEMP(K) = 291.32 PRESS = 0.0 - Etot = -15432.5552 EKtot = 3444.5583 EPtot = -18877.1135 - BOND = 22.5259 ANGLE = 14.4585 DIHED = 13.9007 - 1-4 NB = 16.8343 1-4 EEL = -636.8550 VDWAALS = 2868.0757 - EELEC = -21176.0537 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59959.5996 - Density = 0.9912 - DV/DL = -34.6287 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 259.49 - SC_Etot= 5.4144 SC_EKtot= 5.4144 SC_EPtot = 0.0000 - SC_BOND= 5.1026 SC_ANGLE= 3.5661 SC_DIHED = 3.6825 - SC_14NB= 0.5274 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 428000 TIME(PS) = 876.000 TEMP(K) = 303.57 PRESS = 0.0 - Etot = -15390.6859 EKtot = 3583.0630 EPtot = -18973.7489 - BOND = 23.2730 ANGLE = 10.2701 DIHED = 18.1744 - 1-4 NB = 13.1509 1-4 EEL = -636.2408 VDWAALS = 2844.5710 - EELEC = -21246.9475 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59570.8461 - Density = 0.9965 - DV/DL = -11.0557 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 428000 TIME(PS) = 876.000 TEMP(K) = 303.28 PRESS = 0.0 - Etot = -15387.8720 EKtot = 3585.8770 EPtot = -18973.7489 - BOND = 23.2730 ANGLE = 10.2701 DIHED = 18.1744 - 1-4 NB = 13.1509 1-4 EEL = -636.2408 VDWAALS = 2844.5710 - EELEC = -21246.9475 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59570.8461 - Density = 0.9977 - DV/DL = -11.0557 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 174.73 - SC_Etot= 3.6458 SC_EKtot= 3.6458 SC_EPtot = 0.0000 - SC_BOND= 2.3676 SC_ANGLE= 2.2348 SC_DIHED = 3.4699 - SC_14NB= 1.0501 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 429000 TIME(PS) = 878.000 TEMP(K) = 296.02 PRESS = 0.0 - Etot = -15511.2596 EKtot = 3493.9197 EPtot = -19005.1793 - BOND = 20.5249 ANGLE = 26.1612 DIHED = 19.4594 - 1-4 NB = 14.4441 1-4 EEL = -636.7198 VDWAALS = 2727.4853 - EELEC = -21176.5344 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59533.6682 - Density = 0.9971 - DV/DL = -32.2128 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 429000 TIME(PS) = 878.000 TEMP(K) = 295.72 PRESS = 0.0 - Etot = -15508.6708 EKtot = 3496.5085 EPtot = -19005.1793 - BOND = 20.5249 ANGLE = 26.1612 DIHED = 19.4594 - 1-4 NB = 14.4441 1-4 EEL = -636.7198 VDWAALS = 2727.4853 - EELEC = -21176.5344 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59533.6682 - Density = 0.9983 - DV/DL = -32.2128 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 224.18 - SC_Etot= 4.6777 SC_EKtot= 4.6777 SC_EPtot = 0.0000 - SC_BOND= 5.7091 SC_ANGLE= 2.5176 SC_DIHED = 5.1141 - SC_14NB= 0.8969 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 430000 TIME(PS) = 880.000 TEMP(K) = 300.90 PRESS = 0.0 - Etot = -15482.3781 EKtot = 3551.5234 EPtot = -19033.9015 - BOND = 24.9060 ANGLE = 18.1740 DIHED = 16.2584 - 1-4 NB = 13.3218 1-4 EEL = -639.1498 VDWAALS = 2774.4270 - EELEC = -21241.8390 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60072.0989 - Density = 0.9881 - DV/DL = -35.0041 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 430000 TIME(PS) = 880.000 TEMP(K) = 301.16 PRESS = 0.0 - Etot = -15473.0954 EKtot = 3560.8062 EPtot = -19033.9015 - BOND = 24.9060 ANGLE = 18.1740 DIHED = 16.2584 - 1-4 NB = 13.3218 1-4 EEL = -639.1498 VDWAALS = 2774.4270 - EELEC = -21241.8390 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60072.0989 - Density = 0.9894 - DV/DL = -35.0041 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 448.97 - SC_Etot= 9.3680 SC_EKtot= 9.3680 SC_EPtot = 0.0000 - SC_BOND= 1.9208 SC_ANGLE= 4.9036 SC_DIHED = 5.0730 - SC_14NB= 0.8816 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 431000 TIME(PS) = 882.000 TEMP(K) = 300.34 PRESS = 0.0 - Etot = -15482.2417 EKtot = 3544.9165 EPtot = -19027.1582 - BOND = 30.8701 ANGLE = 16.7813 DIHED = 15.6667 - 1-4 NB = 14.9590 1-4 EEL = -635.8521 VDWAALS = 2707.6734 - EELEC = -21177.2566 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61184.8731 - Density = 0.9702 - DV/DL = -30.5386 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 431000 TIME(PS) = 882.000 TEMP(K) = 300.17 PRESS = 0.0 - Etot = -15477.9868 EKtot = 3549.1714 EPtot = -19027.1582 - BOND = 30.8701 ANGLE = 16.7813 DIHED = 15.6667 - 1-4 NB = 14.9590 1-4 EEL = -635.8521 VDWAALS = 2707.6734 - EELEC = -21177.2566 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61184.8731 - Density = 0.9714 - DV/DL = -30.5386 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 213.10 - SC_Etot= 4.4464 SC_EKtot= 4.4464 SC_EPtot = 0.0000 - SC_BOND= 3.2404 SC_ANGLE= 2.8738 SC_DIHED = 7.5114 - SC_14NB= 0.8744 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 432000 TIME(PS) = 884.000 TEMP(K) = 300.42 PRESS = 0.0 - Etot = -15451.7092 EKtot = 3545.7930 EPtot = -18997.5022 - BOND = 25.0673 ANGLE = 23.2818 DIHED = 17.9563 - 1-4 NB = 14.4596 1-4 EEL = -638.9575 VDWAALS = 2861.0257 - EELEC = -21300.3354 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61102.6494 - Density = 0.9715 - DV/DL = -19.5323 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 432000 TIME(PS) = 884.000 TEMP(K) = 300.51 PRESS = 0.0 - Etot = -15444.3936 EKtot = 3553.1086 EPtot = -18997.5022 - BOND = 25.0673 ANGLE = 23.2818 DIHED = 17.9563 - 1-4 NB = 14.4596 1-4 EEL = -638.9575 VDWAALS = 2861.0257 - EELEC = -21300.3354 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61102.6494 - Density = 0.9727 - DV/DL = -19.5323 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 396.63 - SC_Etot= 8.2759 SC_EKtot= 8.2759 SC_EPtot = 0.0000 - SC_BOND= 1.2598 SC_ANGLE= 2.4802 SC_DIHED = 3.1656 - SC_14NB= 0.8343 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 433000 TIME(PS) = 886.000 TEMP(K) = 299.34 PRESS = 0.0 - Etot = -15269.1614 EKtot = 3533.0559 EPtot = -18802.2173 - BOND = 23.2428 ANGLE = 18.5986 DIHED = 22.2669 - 1-4 NB = 15.8331 1-4 EEL = -645.2651 VDWAALS = 2684.9887 - EELEC = -20921.8824 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61077.3873 - Density = 0.9719 - DV/DL = -32.3919 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 433000 TIME(PS) = 886.000 TEMP(K) = 299.49 PRESS = 0.0 - Etot = -15261.0916 EKtot = 3541.1257 EPtot = -18802.2173 - BOND = 23.2428 ANGLE = 18.5986 DIHED = 22.2669 - 1-4 NB = 15.8331 1-4 EEL = -645.2651 VDWAALS = 2684.9887 - EELEC = -20921.8824 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61077.3873 - Density = 0.9731 - DV/DL = -32.3919 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 433.05 - SC_Etot= 9.0358 SC_EKtot= 9.0358 SC_EPtot = 0.0000 - SC_BOND= 3.2950 SC_ANGLE= 2.7935 SC_DIHED = 8.8811 - SC_14NB= 0.8635 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 434000 TIME(PS) = 888.000 TEMP(K) = 295.28 PRESS = 0.0 - Etot = -15468.0343 EKtot = 3485.1379 EPtot = -18953.1722 - BOND = 21.5093 ANGLE = 17.6411 DIHED = 21.2404 - 1-4 NB = 16.0951 1-4 EEL = -644.3215 VDWAALS = 2730.3919 - EELEC = -21115.7284 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60782.9268 - Density = 0.9766 - DV/DL = -39.9846 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 434000 TIME(PS) = 888.000 TEMP(K) = 295.38 PRESS = 0.0 - Etot = -15460.6116 EKtot = 3492.5605 EPtot = -18953.1722 - BOND = 21.5093 ANGLE = 17.6411 DIHED = 21.2404 - 1-4 NB = 16.0951 1-4 EEL = -644.3215 VDWAALS = 2730.3919 - EELEC = -21115.7284 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60782.9268 - Density = 0.9778 - DV/DL = -39.9846 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 375.42 - SC_Etot= 7.8333 SC_EKtot= 7.8333 SC_EPtot = 0.0000 - SC_BOND= 5.9051 SC_ANGLE= 3.7371 SC_DIHED = 5.3900 - SC_14NB= 1.1208 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 435000 TIME(PS) = 890.000 TEMP(K) = 298.89 PRESS = 0.0 - Etot = -15425.8994 EKtot = 3527.7686 EPtot = -18953.6680 - BOND = 22.2079 ANGLE = 13.6066 DIHED = 20.3762 - 1-4 NB = 16.2742 1-4 EEL = -640.9546 VDWAALS = 2727.6321 - EELEC = -21112.8104 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60787.7791 - Density = 0.9765 - DV/DL = -36.9133 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 435000 TIME(PS) = 890.000 TEMP(K) = 298.64 PRESS = 0.0 - Etot = -15422.6294 EKtot = 3531.0386 EPtot = -18953.6680 - BOND = 22.2079 ANGLE = 13.6066 DIHED = 20.3762 - 1-4 NB = 16.2742 1-4 EEL = -640.9546 VDWAALS = 2727.6321 - EELEC = -21112.8104 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60787.7791 - Density = 0.9777 - DV/DL = -36.9133 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 186.23 - SC_Etot= 3.8858 SC_EKtot= 3.8858 SC_EPtot = 0.0000 - SC_BOND= 0.5844 SC_ANGLE= 4.7250 SC_DIHED = 6.1316 - SC_14NB= 0.3941 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 436000 TIME(PS) = 892.000 TEMP(K) = 294.40 PRESS = 0.0 - Etot = -15494.7051 EKtot = 3474.8193 EPtot = -18969.5245 - BOND = 29.9887 ANGLE = 23.7991 DIHED = 19.2655 - 1-4 NB = 14.7423 1-4 EEL = -642.4286 VDWAALS = 2837.9549 - EELEC = -21252.8462 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60280.9459 - Density = 0.9847 - DV/DL = -39.4238 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 436000 TIME(PS) = 892.000 TEMP(K) = 294.23 PRESS = 0.0 - Etot = -15490.5645 EKtot = 3478.9600 EPtot = -18969.5245 - BOND = 29.9887 ANGLE = 23.7991 DIHED = 19.2655 - 1-4 NB = 14.7423 1-4 EEL = -642.4286 VDWAALS = 2837.9549 - EELEC = -21252.8462 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60280.9459 - Density = 0.9859 - DV/DL = -39.4238 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 226.03 - SC_Etot= 4.7162 SC_EKtot= 4.7162 SC_EPtot = 0.0000 - SC_BOND= 1.2196 SC_ANGLE= 2.4405 SC_DIHED = 3.9099 - SC_14NB= 0.4982 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 437000 TIME(PS) = 894.000 TEMP(K) = 301.19 PRESS = 0.0 - Etot = -15491.3257 EKtot = 3554.8660 EPtot = -19046.1917 - BOND = 17.4146 ANGLE = 20.1091 DIHED = 15.6969 - 1-4 NB = 13.4969 1-4 EEL = -636.8141 VDWAALS = 2774.0116 - EELEC = -21250.1067 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60140.9692 - Density = 0.9870 - DV/DL = -31.4599 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 437000 TIME(PS) = 894.000 TEMP(K) = 300.93 PRESS = 0.0 - Etot = -15488.0581 EKtot = 3558.1335 EPtot = -19046.1917 - BOND = 17.4146 ANGLE = 20.1091 DIHED = 15.6969 - 1-4 NB = 13.4969 1-4 EEL = -636.8141 VDWAALS = 2774.0116 - EELEC = -21250.1067 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60140.9692 - Density = 0.9882 - DV/DL = -31.4599 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 163.75 - SC_Etot= 3.4168 SC_EKtot= 3.4168 SC_EPtot = 0.0000 - SC_BOND= 1.0668 SC_ANGLE= 1.6872 SC_DIHED = 3.9196 - SC_14NB= 0.5058 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 438000 TIME(PS) = 896.000 TEMP(K) = 299.33 PRESS = 0.0 - Etot = -15418.7783 EKtot = 3533.0112 EPtot = -18951.7896 - BOND = 19.0326 ANGLE = 24.8014 DIHED = 15.8603 - 1-4 NB = 12.8601 1-4 EEL = -638.0656 VDWAALS = 2801.4589 - EELEC = -21187.7373 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60170.8428 - Density = 0.9865 - DV/DL = -24.6026 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 438000 TIME(PS) = 896.000 TEMP(K) = 299.03 PRESS = 0.0 - Etot = -15416.0957 EKtot = 3535.6938 EPtot = -18951.7896 - BOND = 19.0326 ANGLE = 24.8014 DIHED = 15.8603 - 1-4 NB = 12.8601 1-4 EEL = -638.0656 VDWAALS = 2801.4589 - EELEC = -21187.7373 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60170.8428 - Density = 0.9877 - DV/DL = -24.6026 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 258.81 - SC_Etot= 5.4002 SC_EKtot= 5.4002 SC_EPtot = 0.0000 - SC_BOND= 0.5420 SC_ANGLE= 2.9468 SC_DIHED = 5.0747 - SC_14NB= 0.8283 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 439000 TIME(PS) = 898.000 TEMP(K) = 300.44 PRESS = 0.0 - Etot = -15521.0650 EKtot = 3546.0771 EPtot = -19067.1422 - BOND = 20.7013 ANGLE = 25.0195 DIHED = 16.9176 - 1-4 NB = 16.4461 1-4 EEL = -635.5781 VDWAALS = 2843.1338 - EELEC = -21353.7825 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60416.5427 - Density = 0.9825 - DV/DL = -30.1644 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 439000 TIME(PS) = 898.000 TEMP(K) = 300.43 PRESS = 0.0 - Etot = -15514.8985 EKtot = 3552.2437 EPtot = -19067.1422 - BOND = 20.7013 ANGLE = 25.0195 DIHED = 16.9176 - 1-4 NB = 16.4461 1-4 EEL = -635.5781 VDWAALS = 2843.1338 - EELEC = -21353.7825 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60416.5427 - Density = 0.9837 - DV/DL = -30.1644 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 310.91 - SC_Etot= 6.4873 SC_EKtot= 6.4873 SC_EPtot = 0.0000 - SC_BOND= 8.0078 SC_ANGLE= 1.8142 SC_DIHED = 4.7329 - SC_14NB= 0.1833 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 440000 TIME(PS) = 900.000 TEMP(K) = 305.30 PRESS = 0.0 - Etot = -15400.8102 EKtot = 3603.4048 EPtot = -19004.2149 - BOND = 19.9529 ANGLE = 19.3739 DIHED = 22.4200 - 1-4 NB = 15.5092 1-4 EEL = -640.3881 VDWAALS = 2875.7618 - EELEC = -21316.8447 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60217.8140 - Density = 0.9857 - DV/DL = -26.9198 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 440000 TIME(PS) = 900.000 TEMP(K) = 305.13 PRESS = 0.0 - Etot = -15396.4420 EKtot = 3607.7729 EPtot = -19004.2149 - BOND = 19.9529 ANGLE = 19.3739 DIHED = 22.4200 - 1-4 NB = 15.5092 1-4 EEL = -640.3881 VDWAALS = 2875.7618 - EELEC = -21316.8447 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60217.8140 - Density = 0.9870 - DV/DL = -26.9198 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 259.70 - SC_Etot= 5.4188 SC_EKtot= 5.4188 SC_EPtot = 0.0000 - SC_BOND= 3.0498 SC_ANGLE= 1.3249 SC_DIHED = 5.9227 - SC_14NB= 0.4250 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 441000 TIME(PS) = 902.000 TEMP(K) = 290.72 PRESS = 0.0 - Etot = -15548.5899 EKtot = 3431.2981 EPtot = -18979.8879 - BOND = 25.4238 ANGLE = 19.4565 DIHED = 11.6799 - 1-4 NB = 15.4305 1-4 EEL = -640.8105 VDWAALS = 2700.0580 - EELEC = -21111.1262 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60074.3772 - Density = 0.9881 - DV/DL = -54.0502 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 441000 TIME(PS) = 902.000 TEMP(K) = 290.97 PRESS = 0.0 - Etot = -15539.4866 EKtot = 3440.4014 EPtot = -18979.8879 - BOND = 25.4238 ANGLE = 19.4565 DIHED = 11.6799 - 1-4 NB = 15.4305 1-4 EEL = -640.8105 VDWAALS = 2700.0580 - EELEC = -21111.1262 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60074.3772 - Density = 0.9893 - DV/DL = -54.0502 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 452.29 - SC_Etot= 9.4372 SC_EKtot= 9.4372 SC_EPtot = 0.0000 - SC_BOND= 2.0873 SC_ANGLE= 4.8091 SC_DIHED = 4.3636 - SC_14NB= 0.2598 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 442000 TIME(PS) = 904.000 TEMP(K) = 298.11 PRESS = 0.0 - Etot = -15529.2539 EKtot = 3518.5498 EPtot = -19047.8037 - BOND = 23.9283 ANGLE = 22.8009 DIHED = 20.3102 - 1-4 NB = 16.6909 1-4 EEL = -638.3922 VDWAALS = 2780.9744 - EELEC = -21274.1161 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59523.4073 - Density = 0.9972 - DV/DL = -28.7720 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 442000 TIME(PS) = 904.000 TEMP(K) = 298.11 PRESS = 0.0 - Etot = -15523.0185 EKtot = 3524.7852 EPtot = -19047.8037 - BOND = 23.9283 ANGLE = 22.8009 DIHED = 20.3102 - 1-4 NB = 16.6909 1-4 EEL = -638.3922 VDWAALS = 2780.9744 - EELEC = -21274.1161 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59523.4073 - Density = 0.9985 - DV/DL = -28.7720 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 348.98 - SC_Etot= 7.2817 SC_EKtot= 7.2817 SC_EPtot = 0.0000 - SC_BOND= 1.5103 SC_ANGLE= 3.0267 SC_DIHED = 6.8469 - SC_14NB= 0.6992 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 443000 TIME(PS) = 906.000 TEMP(K) = 292.47 PRESS = 0.0 - Etot = -15577.2719 EKtot = 3451.9709 EPtot = -19029.2428 - BOND = 26.2986 ANGLE = 20.0133 DIHED = 16.7134 - 1-4 NB = 13.7117 1-4 EEL = -639.6375 VDWAALS = 2710.2158 - EELEC = -21176.5582 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59743.2090 - Density = 0.9936 - DV/DL = -22.2322 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 443000 TIME(PS) = 906.000 TEMP(K) = 292.37 PRESS = 0.0 - Etot = -15572.3632 EKtot = 3456.8796 EPtot = -19029.2428 - BOND = 26.2986 ANGLE = 20.0133 DIHED = 16.7134 - 1-4 NB = 13.7117 1-4 EEL = -639.6375 VDWAALS = 2710.2158 - EELEC = -21176.5582 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59743.2090 - Density = 0.9948 - DV/DL = -22.2322 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 252.87 - SC_Etot= 5.2763 SC_EKtot= 5.2763 SC_EPtot = 0.0000 - SC_BOND= 2.6979 SC_ANGLE= 5.8618 SC_DIHED = 5.7115 - SC_14NB= 0.5814 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 444000 TIME(PS) = 908.000 TEMP(K) = 303.34 PRESS = 0.0 - Etot = -15488.8359 EKtot = 3580.3484 EPtot = -19069.1843 - BOND = 19.0013 ANGLE = 24.6069 DIHED = 17.0806 - 1-4 NB = 11.8981 1-4 EEL = -630.1716 VDWAALS = 2722.1159 - EELEC = -21233.7155 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60445.3483 - Density = 0.9820 - DV/DL = -33.1725 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 444000 TIME(PS) = 908.000 TEMP(K) = 303.18 PRESS = 0.0 - Etot = -15484.4001 EKtot = 3584.7842 EPtot = -19069.1843 - BOND = 19.0013 ANGLE = 24.6069 DIHED = 17.0806 - 1-4 NB = 11.8981 1-4 EEL = -630.1716 VDWAALS = 2722.1159 - EELEC = -21233.7155 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60445.3483 - Density = 0.9832 - DV/DL = -33.1725 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 247.12 - SC_Etot= 5.1564 SC_EKtot= 5.1564 SC_EPtot = 0.0000 - SC_BOND= 0.8675 SC_ANGLE= 5.0410 SC_DIHED = 6.2629 - SC_14NB= 1.1868 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 445000 TIME(PS) = 910.000 TEMP(K) = 294.82 PRESS = 0.0 - Etot = -15485.8440 EKtot = 3479.7737 EPtot = -18965.6176 - BOND = 21.9982 ANGLE = 16.6923 DIHED = 18.8252 - 1-4 NB = 16.4532 1-4 EEL = -638.1210 VDWAALS = 2670.5128 - EELEC = -21071.9782 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60158.9847 - Density = 0.9867 - DV/DL = -33.0471 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 445000 TIME(PS) = 910.000 TEMP(K) = 294.87 PRESS = 0.0 - Etot = -15479.0998 EKtot = 3486.5178 EPtot = -18965.6176 - BOND = 21.9982 ANGLE = 16.6923 DIHED = 18.8252 - 1-4 NB = 16.4532 1-4 EEL = -638.1210 VDWAALS = 2670.5128 - EELEC = -21071.9782 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60158.9847 - Density = 0.9879 - DV/DL = -33.0471 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 337.41 - SC_Etot= 7.0401 SC_EKtot= 7.0401 SC_EPtot = 0.0000 - SC_BOND= 4.0855 SC_ANGLE= 2.8255 SC_DIHED = 5.4346 - SC_14NB= 0.6944 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 446000 TIME(PS) = 912.000 TEMP(K) = 298.95 PRESS = 0.0 - Etot = -15550.9736 EKtot = 3528.4741 EPtot = -19079.4477 - BOND = 26.3743 ANGLE = 15.4281 DIHED = 21.7479 - 1-4 NB = 14.1516 1-4 EEL = -638.8273 VDWAALS = 2818.8290 - EELEC = -21337.1514 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60155.1494 - Density = 0.9868 - DV/DL = -37.5307 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 446000 TIME(PS) = 912.000 TEMP(K) = 298.40 PRESS = 0.0 - Etot = -15551.2529 EKtot = 3528.1948 EPtot = -19079.4477 - BOND = 26.3743 ANGLE = 15.4281 DIHED = 21.7479 - 1-4 NB = 14.1516 1-4 EEL = -638.8273 VDWAALS = 2818.8290 - EELEC = -21337.1514 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60155.1494 - Density = 0.9880 - DV/DL = -37.5307 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 165.66 - SC_Etot= 3.4566 SC_EKtot= 3.4566 SC_EPtot = 0.0000 - SC_BOND= 3.7519 SC_ANGLE= 1.5867 SC_DIHED = 4.5304 - SC_14NB= 1.1745 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 447000 TIME(PS) = 914.000 TEMP(K) = 301.37 PRESS = 0.0 - Etot = -15522.3419 EKtot = 3557.0425 EPtot = -19079.3844 - BOND = 24.2571 ANGLE = 13.2734 DIHED = 15.4326 - 1-4 NB = 16.7263 1-4 EEL = -638.1149 VDWAALS = 2828.2854 - EELEC = -21339.2442 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59767.0289 - Density = 0.9932 - DV/DL = -39.2682 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 447000 TIME(PS) = 914.000 TEMP(K) = 301.17 PRESS = 0.0 - Etot = -15518.3719 EKtot = 3561.0125 EPtot = -19079.3844 - BOND = 24.2571 ANGLE = 13.2734 DIHED = 15.4326 - 1-4 NB = 16.7263 1-4 EEL = -638.1149 VDWAALS = 2828.2854 - EELEC = -21339.2442 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59767.0289 - Density = 0.9944 - DV/DL = -39.2682 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 262.56 - SC_Etot= 5.4785 SC_EKtot= 5.4785 SC_EPtot = 0.0000 - SC_BOND= 3.6130 SC_ANGLE= 2.8905 SC_DIHED = 4.9495 - SC_14NB= 0.1402 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 448000 TIME(PS) = 916.000 TEMP(K) = 297.71 PRESS = 0.0 - Etot = -15511.1576 EKtot = 3513.8130 EPtot = -19024.9706 - BOND = 35.6975 ANGLE = 17.4126 DIHED = 20.7404 - 1-4 NB = 17.6342 1-4 EEL = -651.5660 VDWAALS = 2776.7538 - EELEC = -21241.6432 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60079.5134 - Density = 0.9880 - DV/DL = -31.2334 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 448000 TIME(PS) = 916.000 TEMP(K) = 297.81 PRESS = 0.0 - Etot = -15503.7089 EKtot = 3521.2617 EPtot = -19024.9706 - BOND = 35.6975 ANGLE = 17.4126 DIHED = 20.7404 - 1-4 NB = 17.6342 1-4 EEL = -651.5660 VDWAALS = 2776.7538 - EELEC = -21241.6432 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60079.5134 - Density = 0.9892 - DV/DL = -31.2334 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 374.92 - SC_Etot= 7.8229 SC_EKtot= 7.8229 SC_EPtot = 0.0000 - SC_BOND= 2.4142 SC_ANGLE= 1.5928 SC_DIHED = 6.0047 - SC_14NB= 0.6736 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 449000 TIME(PS) = 918.000 TEMP(K) = 291.96 PRESS = 0.0 - Etot = -15678.3232 EKtot = 3445.9338 EPtot = -19124.2570 - BOND = 32.2636 ANGLE = 19.3721 DIHED = 18.7694 - 1-4 NB = 14.1875 1-4 EEL = -636.3083 VDWAALS = 2902.8414 - EELEC = -21475.3828 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59436.2561 - Density = 0.9987 - DV/DL = -33.3694 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 449000 TIME(PS) = 918.000 TEMP(K) = 291.82 PRESS = 0.0 - Etot = -15673.8866 EKtot = 3450.3704 EPtot = -19124.2570 - BOND = 32.2636 ANGLE = 19.3721 DIHED = 18.7694 - 1-4 NB = 14.1875 1-4 EEL = -636.3083 VDWAALS = 2902.8414 - EELEC = -21475.3828 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59436.2561 - Density = 0.9999 - DV/DL = -33.3694 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 270.88 - SC_Etot= 5.6520 SC_EKtot= 5.6520 SC_EPtot = 0.0000 - SC_BOND= 2.5037 SC_ANGLE= 6.6177 SC_DIHED = 3.7304 - SC_14NB= 0.2395 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 298.31 PRESS = 0.0 - Etot = -15407.9533 EKtot = 3520.9341 EPtot = -18928.8874 - BOND = 26.1823 ANGLE = 14.4443 DIHED = 12.4888 - 1-4 NB = 16.7868 1-4 EEL = -637.4512 VDWAALS = 2739.4843 - EELEC = -21100.8227 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60118.0799 - Density = 0.9874 - DV/DL = -30.0990 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 298.21 PRESS = 0.0 - Etot = -15402.9269 EKtot = 3525.9604 EPtot = -18928.8874 - BOND = 26.1823 ANGLE = 14.4443 DIHED = 12.4888 - 1-4 NB = 16.7868 1-4 EEL = -637.4512 VDWAALS = 2739.4843 - EELEC = -21100.8227 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60118.0799 - Density = 0.9886 - DV/DL = -30.0990 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 257.86 - SC_Etot= 5.3804 SC_EKtot= 5.3804 SC_EPtot = 0.0000 - SC_BOND= 2.6944 SC_ANGLE= 2.1020 SC_DIHED = 4.0991 - SC_14NB= 1.1185 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 298.53 PRESS = 0.0 - Etot = -15507.0199 EKtot = 3523.5435 EPtot = -19030.5634 - BOND = 22.5614 ANGLE = 19.6111 DIHED = 17.3793 - 1-4 NB = 15.2705 1-4 EEL = -640.2800 VDWAALS = 2787.5485 - EELEC = -21252.6541 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60062.0299 - Density = 0.9884 - DV/DL = -32.4154 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.92 PRESS = 0.0 - Etot = 89.6866 EKtot = 46.2197 EPtot = 73.2654 - BOND = 3.7022 ANGLE = 3.3767 DIHED = 3.2913 - 1-4 NB = 1.4342 1-4 EEL = 4.1923 VDWAALS = 70.1585 - EELEC = 117.5022 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 436.9276 - Density = 0.0072 - DV/DL = 7.5995 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 298.45 PRESS = 0.0 - Etot = -15501.7503 EKtot = 3528.8131 EPtot = -19030.5634 - BOND = 22.5614 ANGLE = 19.6111 DIHED = 17.3793 - 1-4 NB = 15.2705 1-4 EEL = -640.2800 VDWAALS = 2787.5485 - EELEC = -21252.6541 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60062.0299 - Density = 0.9896 - DV/DL = -32.4154 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 288.19 - SC_Etot= 17.4637 SC_EKtot= 6.0131 SC_EPtot = 11.4506 - SC_BOND= 2.7613 SC_ANGLE= 3.1975 SC_DIHED = 5.0015 - SC_14NB= 0.6057 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.92 PRESS = 0.0 - Etot = 89.8191 EKtot = 46.3052 EPtot = 73.2654 - BOND = 3.7022 ANGLE = 3.3767 DIHED = 3.2913 - 1-4 NB = 1.4342 1-4 EEL = 4.1923 VDWAALS = 70.1585 - EELEC = 117.5022 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 436.9276 - Density = 0.0072 - DV/DL = 7.5995 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 91.04 - SC_Etot= 3.2941 SC_EKtot= 1.8997 SC_EPtot = 2.6691 - SC_BOND= 1.5080 SC_ANGLE= 1.3898 SC_DIHED = 1.4144 - SC_14NB= 0.2817 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.92 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -32.0961 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3359 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -32.0961 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 451000 TIME(PS) = 922.000 TEMP(K) = 302.78 PRESS = 0.0 - Etot = -15339.1249 EKtot = 3573.6858 EPtot = -18912.8107 - BOND = 22.0063 ANGLE = 17.1219 DIHED = 21.0377 - 1-4 NB = 15.4170 1-4 EEL = -642.9713 VDWAALS = 2733.3747 - EELEC = -21078.7970 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60769.1996 - Density = 0.9768 - DV/DL = -28.2112 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 451000 TIME(PS) = 922.000 TEMP(K) = 302.88 PRESS = 0.0 - Etot = -15331.6019 EKtot = 3581.2087 EPtot = -18912.8107 - BOND = 22.0063 ANGLE = 17.1219 DIHED = 21.0377 - 1-4 NB = 15.4170 1-4 EEL = -642.9713 VDWAALS = 2733.3747 - EELEC = -21078.7970 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60769.1996 - Density = 0.9780 - DV/DL = -28.2112 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 363.14 - SC_Etot= 7.5771 SC_EKtot= 7.5771 SC_EPtot = 0.0000 - SC_BOND= 5.6131 SC_ANGLE= 3.0489 SC_DIHED = 3.7615 - SC_14NB= 0.3968 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 452000 TIME(PS) = 924.000 TEMP(K) = 301.76 PRESS = 0.0 - Etot = -15343.4517 EKtot = 3561.7058 EPtot = -18905.1576 - BOND = 23.8032 ANGLE = 19.1958 DIHED = 13.8057 - 1-4 NB = 14.5435 1-4 EEL = -636.7966 VDWAALS = 2698.0393 - EELEC = -21037.7485 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60803.1073 - Density = 0.9763 - DV/DL = -30.7020 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 452000 TIME(PS) = 924.000 TEMP(K) = 301.68 PRESS = 0.0 - Etot = -15338.1832 EKtot = 3566.9744 EPtot = -18905.1576 - BOND = 23.8032 ANGLE = 19.1958 DIHED = 13.8057 - 1-4 NB = 14.5435 1-4 EEL = -636.7966 VDWAALS = 2698.0393 - EELEC = -21037.7485 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60803.1073 - Density = 0.9775 - DV/DL = -30.7020 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 280.51 - SC_Etot= 5.8529 SC_EKtot= 5.8529 SC_EPtot = 0.0000 - SC_BOND= 1.4967 SC_ANGLE= 5.3270 SC_DIHED = 6.4378 - SC_14NB= 1.1047 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 453000 TIME(PS) = 926.000 TEMP(K) = 299.77 PRESS = 0.0 - Etot = -15457.3005 EKtot = 3538.1760 EPtot = -18995.4765 - BOND = 19.8260 ANGLE = 13.4765 DIHED = 13.6050 - 1-4 NB = 15.3706 1-4 EEL = -635.5470 VDWAALS = 2798.9825 - EELEC = -21221.1903 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60753.2482 - Density = 0.9771 - DV/DL = -32.0850 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 453000 TIME(PS) = 926.000 TEMP(K) = 299.77 PRESS = 0.0 - Etot = -15451.1037 EKtot = 3544.3728 EPtot = -18995.4765 - BOND = 19.8260 ANGLE = 13.4765 DIHED = 13.6050 - 1-4 NB = 15.3706 1-4 EEL = -635.5470 VDWAALS = 2798.9825 - EELEC = -21221.1903 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60753.2482 - Density = 0.9783 - DV/DL = -32.0850 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 307.82 - SC_Etot= 6.4229 SC_EKtot= 6.4229 SC_EPtot = 0.0000 - SC_BOND= 1.5605 SC_ANGLE= 4.5377 SC_DIHED = 4.1123 - SC_14NB= 0.0845 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 454000 TIME(PS) = 928.000 TEMP(K) = 295.05 PRESS = 0.0 - Etot = -15634.2052 EKtot = 3482.4419 EPtot = -19116.6471 - BOND = 20.1653 ANGLE = 15.2394 DIHED = 18.2019 - 1-4 NB = 15.5906 1-4 EEL = -645.0096 VDWAALS = 2927.7605 - EELEC = -21468.5951 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59960.5557 - Density = 0.9900 - DV/DL = -24.1967 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 454000 TIME(PS) = 928.000 TEMP(K) = 295.18 PRESS = 0.0 - Etot = -15626.5299 EKtot = 3490.1172 EPtot = -19116.6471 - BOND = 20.1653 ANGLE = 15.2394 DIHED = 18.2019 - 1-4 NB = 15.5906 1-4 EEL = -645.0096 VDWAALS = 2927.7605 - EELEC = -21468.5951 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59960.5557 - Density = 0.9912 - DV/DL = -24.1967 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 377.26 - SC_Etot= 7.8718 SC_EKtot= 7.8718 SC_EPtot = 0.0000 - SC_BOND= 1.7541 SC_ANGLE= 4.6002 SC_DIHED = 3.3933 - SC_14NB= 1.5134 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 455000 TIME(PS) = 930.000 TEMP(K) = 293.78 PRESS = 0.0 - Etot = -15564.1475 EKtot = 3467.4604 EPtot = -19031.6079 - BOND = 27.0939 ANGLE = 19.0489 DIHED = 12.9852 - 1-4 NB = 17.5876 1-4 EEL = -646.8021 VDWAALS = 2689.6190 - EELEC = -21151.1403 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60221.7894 - Density = 0.9857 - DV/DL = -37.5749 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 455000 TIME(PS) = 930.000 TEMP(K) = 293.81 PRESS = 0.0 - Etot = -15557.6582 EKtot = 3473.9497 EPtot = -19031.6079 - BOND = 27.0939 ANGLE = 19.0489 DIHED = 12.9852 - 1-4 NB = 17.5876 1-4 EEL = -646.8021 VDWAALS = 2689.6190 - EELEC = -21151.1403 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60221.7894 - Density = 0.9869 - DV/DL = -37.5749 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 381.77 - SC_Etot= 7.9659 SC_EKtot= 7.9659 SC_EPtot = 0.0000 - SC_BOND= 1.0581 SC_ANGLE= 2.4642 SC_DIHED = 4.8290 - SC_14NB= 0.5619 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 456000 TIME(PS) = 932.000 TEMP(K) = 301.93 PRESS = 0.0 - Etot = -15496.7557 EKtot = 3563.6067 EPtot = -19060.3624 - BOND = 25.5239 ANGLE = 14.1786 DIHED = 23.9216 - 1-4 NB = 15.5186 1-4 EEL = -647.8948 VDWAALS = 2801.9016 - EELEC = -21293.5119 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60035.0533 - Density = 0.9888 - DV/DL = -23.9440 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 456000 TIME(PS) = 932.000 TEMP(K) = 301.95 PRESS = 0.0 - Etot = -15490.1981 EKtot = 3570.1643 EPtot = -19060.3624 - BOND = 25.5239 ANGLE = 14.1786 DIHED = 23.9216 - 1-4 NB = 15.5186 1-4 EEL = -647.8948 VDWAALS = 2801.9016 - EELEC = -21293.5119 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60035.0533 - Density = 0.9900 - DV/DL = -23.9440 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 322.87 - SC_Etot= 6.7368 SC_EKtot= 6.7368 SC_EPtot = 0.0000 - SC_BOND= 0.5560 SC_ANGLE= 6.3479 SC_DIHED = 5.7024 - SC_14NB= 0.5589 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 457000 TIME(PS) = 934.000 TEMP(K) = 292.55 PRESS = 0.0 - Etot = -15532.8111 EKtot = 3452.9502 EPtot = -18985.7613 - BOND = 25.4492 ANGLE = 21.2260 DIHED = 22.5276 - 1-4 NB = 16.4153 1-4 EEL = -641.0170 VDWAALS = 2835.3190 - EELEC = -21265.6815 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59906.9165 - Density = 0.9909 - DV/DL = -17.8151 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 457000 TIME(PS) = 934.000 TEMP(K) = 292.40 PRESS = 0.0 - Etot = -15528.5050 EKtot = 3457.2563 EPtot = -18985.7613 - BOND = 25.4492 ANGLE = 21.2260 DIHED = 22.5276 - 1-4 NB = 16.4153 1-4 EEL = -641.0170 VDWAALS = 2835.3190 - EELEC = -21265.6815 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59906.9165 - Density = 0.9921 - DV/DL = -17.8151 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 270.00 - SC_Etot= 5.6337 SC_EKtot= 5.6337 SC_EPtot = 0.0000 - SC_BOND= 1.2186 SC_ANGLE= 3.2393 SC_DIHED = 3.8415 - SC_14NB= 0.7409 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 458000 TIME(PS) = 936.000 TEMP(K) = 291.20 PRESS = 0.0 - Etot = -15540.6951 EKtot = 3436.9541 EPtot = -18977.6492 - BOND = 18.2968 ANGLE = 17.8675 DIHED = 20.3907 - 1-4 NB = 16.9570 1-4 EEL = -639.2695 VDWAALS = 2713.7981 - EELEC = -21125.6898 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60357.1488 - Density = 0.9835 - DV/DL = -28.1361 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 458000 TIME(PS) = 936.000 TEMP(K) = 290.89 PRESS = 0.0 - Etot = -15538.2293 EKtot = 3439.4199 EPtot = -18977.6492 - BOND = 18.2968 ANGLE = 17.8675 DIHED = 20.3907 - 1-4 NB = 16.9570 1-4 EEL = -639.2695 VDWAALS = 2713.7981 - EELEC = -21125.6898 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60357.1488 - Density = 0.9847 - DV/DL = -28.1361 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 138.98 - SC_Etot= 2.8999 SC_EKtot= 2.8999 SC_EPtot = 0.0000 - SC_BOND= 7.4949 SC_ANGLE= 7.3645 SC_DIHED = 3.7227 - SC_14NB= -0.0286 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 459000 TIME(PS) = 938.000 TEMP(K) = 299.68 PRESS = 0.0 - Etot = -15456.6860 EKtot = 3537.0500 EPtot = -18993.7361 - BOND = 18.7061 ANGLE = 24.6910 DIHED = 23.3192 - 1-4 NB = 14.5495 1-4 EEL = -638.5828 VDWAALS = 2880.6386 - EELEC = -21317.0577 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60527.1517 - Density = 0.9807 - DV/DL = -24.2971 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 459000 TIME(PS) = 938.000 TEMP(K) = 299.57 PRESS = 0.0 - Etot = -15451.7270 EKtot = 3542.0090 EPtot = -18993.7361 - BOND = 18.7061 ANGLE = 24.6910 DIHED = 23.3192 - 1-4 NB = 14.5495 1-4 EEL = -638.5828 VDWAALS = 2880.6386 - EELEC = -21317.0577 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60527.1517 - Density = 0.9819 - DV/DL = -24.2971 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 251.43 - SC_Etot= 5.2462 SC_EKtot= 5.2462 SC_EPtot = 0.0000 - SC_BOND= 2.4380 SC_ANGLE= 2.4819 SC_DIHED = 3.1763 - SC_14NB= 0.7767 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 460000 TIME(PS) = 940.000 TEMP(K) = 297.23 PRESS = 0.0 - Etot = -15522.7810 EKtot = 3508.1350 EPtot = -19030.9160 - BOND = 20.2289 ANGLE = 19.8714 DIHED = 16.7842 - 1-4 NB = 13.5092 1-4 EEL = -639.0693 VDWAALS = 2645.2858 - EELEC = -21107.5263 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60295.0486 - Density = 0.9845 - DV/DL = -40.6965 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 460000 TIME(PS) = 940.000 TEMP(K) = 297.16 PRESS = 0.0 - Etot = -15517.4114 EKtot = 3513.5046 EPtot = -19030.9160 - BOND = 20.2289 ANGLE = 19.8714 DIHED = 16.7842 - 1-4 NB = 13.5092 1-4 EEL = -639.0693 VDWAALS = 2645.2858 - EELEC = -21107.5263 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60295.0486 - Density = 0.9857 - DV/DL = -40.6965 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 267.13 - SC_Etot= 5.5738 SC_EKtot= 5.5738 SC_EPtot = 0.0000 - SC_BOND= 2.3248 SC_ANGLE= 2.4678 SC_DIHED = 5.6668 - SC_14NB= 0.6626 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 461000 TIME(PS) = 942.000 TEMP(K) = 299.46 PRESS = 0.0 - Etot = -15346.9806 EKtot = 3534.4644 EPtot = -18881.4450 - BOND = 25.9689 ANGLE = 20.7004 DIHED = 16.5604 - 1-4 NB = 14.5858 1-4 EEL = -636.4708 VDWAALS = 2817.3137 - EELEC = -21140.1033 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60363.8204 - Density = 0.9834 - DV/DL = -16.3428 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 461000 TIME(PS) = 942.000 TEMP(K) = 299.26 PRESS = 0.0 - Etot = -15343.0612 EKtot = 3538.3838 EPtot = -18881.4450 - BOND = 25.9689 ANGLE = 20.7004 DIHED = 16.5604 - 1-4 NB = 14.5858 1-4 EEL = -636.4708 VDWAALS = 2817.3137 - EELEC = -21140.1033 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60363.8204 - Density = 0.9846 - DV/DL = -16.3428 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 240.50 - SC_Etot= 5.0181 SC_EKtot= 5.0181 SC_EPtot = 0.0000 - SC_BOND= 1.8197 SC_ANGLE= 5.5375 SC_DIHED = 4.1867 - SC_14NB= 0.2252 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 462000 TIME(PS) = 944.000 TEMP(K) = 295.39 PRESS = 0.0 - Etot = -15474.1625 EKtot = 3486.4216 EPtot = -18960.5842 - BOND = 28.4650 ANGLE = 22.7876 DIHED = 24.8237 - 1-4 NB = 17.8054 1-4 EEL = -645.5864 VDWAALS = 2845.3075 - EELEC = -21254.1870 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59971.2928 - Density = 0.9898 - DV/DL = -31.3196 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 462000 TIME(PS) = 944.000 TEMP(K) = 295.37 PRESS = 0.0 - Etot = -15468.2348 EKtot = 3492.3494 EPtot = -18960.5842 - BOND = 28.4650 ANGLE = 22.7876 DIHED = 24.8237 - 1-4 NB = 17.8054 1-4 EEL = -645.5864 VDWAALS = 2845.3075 - EELEC = -21254.1870 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59971.2928 - Density = 0.9910 - DV/DL = -31.3196 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 310.21 - SC_Etot= 6.4728 SC_EKtot= 6.4728 SC_EPtot = 0.0000 - SC_BOND= 5.0682 SC_ANGLE= 1.9319 SC_DIHED = 5.7594 - SC_14NB= 0.2366 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 463000 TIME(PS) = 946.000 TEMP(K) = 299.63 PRESS = 0.0 - Etot = -15583.3797 EKtot = 3536.5579 EPtot = -19119.9376 - BOND = 28.7771 ANGLE = 16.5279 DIHED = 23.0891 - 1-4 NB = 15.9524 1-4 EEL = -637.2406 VDWAALS = 2776.8081 - EELEC = -21343.8514 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60177.2441 - Density = 0.9864 - DV/DL = -7.3926 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 463000 TIME(PS) = 946.000 TEMP(K) = 299.64 PRESS = 0.0 - Etot = -15577.0953 EKtot = 3542.8423 EPtot = -19119.9376 - BOND = 28.7771 ANGLE = 16.5279 DIHED = 23.0891 - 1-4 NB = 15.9524 1-4 EEL = -637.2406 VDWAALS = 2776.8081 - EELEC = -21343.8514 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60177.2441 - Density = 0.9876 - DV/DL = -7.3926 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 341.21 - SC_Etot= 7.1194 SC_EKtot= 7.1194 SC_EPtot = 0.0000 - SC_BOND= 4.2639 SC_ANGLE= 1.7224 SC_DIHED = 3.6984 - SC_14NB= 0.8681 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 464000 TIME(PS) = 948.000 TEMP(K) = 295.80 PRESS = 0.0 - Etot = -15523.9678 EKtot = 3491.3213 EPtot = -19015.2891 - BOND = 24.1537 ANGLE = 18.9246 DIHED = 17.0108 - 1-4 NB = 15.3015 1-4 EEL = -633.8729 VDWAALS = 2741.9847 - EELEC = -21198.7916 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59772.2128 - Density = 0.9931 - DV/DL = -21.2107 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 464000 TIME(PS) = 948.000 TEMP(K) = 295.59 PRESS = 0.0 - Etot = -15520.2686 EKtot = 3495.0205 EPtot = -19015.2891 - BOND = 24.1537 ANGLE = 18.9246 DIHED = 17.0108 - 1-4 NB = 15.3015 1-4 EEL = -633.8729 VDWAALS = 2741.9847 - EELEC = -21198.7916 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59772.2128 - Density = 0.9943 - DV/DL = -21.2107 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 203.03 - SC_Etot= 4.2363 SC_EKtot= 4.2363 SC_EPtot = 0.0000 - SC_BOND= 5.2580 SC_ANGLE= 2.5556 SC_DIHED = 5.5495 - SC_14NB= 0.8792 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 465000 TIME(PS) = 950.000 TEMP(K) = 294.00 PRESS = 0.0 - Etot = -15588.1696 EKtot = 3470.0715 EPtot = -19058.2412 - BOND = 16.0730 ANGLE = 16.4440 DIHED = 17.3012 - 1-4 NB = 16.9733 1-4 EEL = -636.1052 VDWAALS = 2696.0844 - EELEC = -21185.0120 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60203.0272 - Density = 0.9860 - DV/DL = -33.7208 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 465000 TIME(PS) = 950.000 TEMP(K) = 293.94 PRESS = 0.0 - Etot = -15582.7048 EKtot = 3475.5364 EPtot = -19058.2412 - BOND = 16.0730 ANGLE = 16.4440 DIHED = 17.3012 - 1-4 NB = 16.9733 1-4 EEL = -636.1052 VDWAALS = 2696.0844 - EELEC = -21185.0120 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60203.0272 - Density = 0.9872 - DV/DL = -33.7208 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 405.59 - SC_Etot= 8.4629 SC_EKtot= 8.4629 SC_EPtot = 0.0000 - SC_BOND= 2.4129 SC_ANGLE= 3.8078 SC_DIHED = 2.7518 - SC_14NB= 0.9118 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 466000 TIME(PS) = 952.000 TEMP(K) = 296.93 PRESS = 0.0 - Etot = -15355.0574 EKtot = 3504.6008 EPtot = -18859.6582 - BOND = 25.6267 ANGLE = 16.6281 DIHED = 23.7855 - 1-4 NB = 15.6166 1-4 EEL = -640.5692 VDWAALS = 2699.6622 - EELEC = -21000.4081 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60302.8882 - Density = 0.9844 - DV/DL = -20.8291 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 466000 TIME(PS) = 952.000 TEMP(K) = 296.77 PRESS = 0.0 - Etot = -15350.7439 EKtot = 3508.9143 EPtot = -18859.6582 - BOND = 25.6267 ANGLE = 16.6281 DIHED = 23.7855 - 1-4 NB = 15.6166 1-4 EEL = -640.5692 VDWAALS = 2699.6622 - EELEC = -21000.4081 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60302.8882 - Density = 0.9856 - DV/DL = -20.8291 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 260.67 - SC_Etot= 5.4390 SC_EKtot= 5.4390 SC_EPtot = 0.0000 - SC_BOND= 2.7745 SC_ANGLE= 1.3897 SC_DIHED = 5.0668 - SC_14NB= 0.1951 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 467000 TIME(PS) = 954.000 TEMP(K) = 305.70 PRESS = 0.0 - Etot = -15227.0035 EKtot = 3608.1504 EPtot = -18835.1539 - BOND = 22.0649 ANGLE = 15.7661 DIHED = 22.0451 - 1-4 NB = 15.6606 1-4 EEL = -641.1044 VDWAALS = 2823.6299 - EELEC = -21093.2162 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.4189 - Density = 0.9894 - DV/DL = -34.8858 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 467000 TIME(PS) = 954.000 TEMP(K) = 305.75 PRESS = 0.0 - Etot = -15220.0382 EKtot = 3615.1157 EPtot = -18835.1539 - BOND = 22.0649 ANGLE = 15.7661 DIHED = 22.0451 - 1-4 NB = 15.6606 1-4 EEL = -641.1044 VDWAALS = 2823.6299 - EELEC = -21093.2162 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.4189 - Density = 0.9906 - DV/DL = -34.8858 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 365.83 - SC_Etot= 7.6332 SC_EKtot= 7.6332 SC_EPtot = 0.0000 - SC_BOND= 2.8716 SC_ANGLE= 2.6548 SC_DIHED = 6.7335 - SC_14NB= 0.6483 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 468000 TIME(PS) = 956.000 TEMP(K) = 296.68 PRESS = 0.0 - Etot = -15518.2980 EKtot = 3501.6892 EPtot = -19019.9872 - BOND = 20.0425 ANGLE = 18.1624 DIHED = 16.8242 - 1-4 NB = 16.1608 1-4 EEL = -641.7544 VDWAALS = 2714.5893 - EELEC = -21164.0122 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59950.5343 - Density = 0.9901 - DV/DL = -39.6227 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 468000 TIME(PS) = 956.000 TEMP(K) = 296.75 PRESS = 0.0 - Etot = -15511.3161 EKtot = 3508.6711 EPtot = -19019.9872 - BOND = 20.0425 ANGLE = 18.1624 DIHED = 16.8242 - 1-4 NB = 16.1608 1-4 EEL = -641.7544 VDWAALS = 2714.5893 - EELEC = -21164.0122 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59950.5343 - Density = 0.9914 - DV/DL = -39.6227 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 347.16 - SC_Etot= 7.2436 SC_EKtot= 7.2436 SC_EPtot = 0.0000 - SC_BOND= 2.3383 SC_ANGLE= 3.2888 SC_DIHED = 4.5596 - SC_14NB= 0.7661 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 469000 TIME(PS) = 958.000 TEMP(K) = 300.94 PRESS = 0.0 - Etot = -15496.1411 EKtot = 3551.9561 EPtot = -19048.0972 - BOND = 26.6642 ANGLE = 19.2726 DIHED = 17.4664 - 1-4 NB = 14.2792 1-4 EEL = -636.9319 VDWAALS = 2672.6128 - EELEC = -21161.4605 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60353.7800 - Density = 0.9835 - DV/DL = -21.3208 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 469000 TIME(PS) = 958.000 TEMP(K) = 301.13 PRESS = 0.0 - Etot = -15487.6333 EKtot = 3560.4639 EPtot = -19048.0972 - BOND = 26.6642 ANGLE = 19.2726 DIHED = 17.4664 - 1-4 NB = 14.2792 1-4 EEL = -636.9319 VDWAALS = 2672.6128 - EELEC = -21161.4605 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60353.7800 - Density = 0.9847 - DV/DL = -21.3208 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 455.82 - SC_Etot= 9.5108 SC_EKtot= 9.5108 SC_EPtot = 0.0000 - SC_BOND= 1.5209 SC_ANGLE= 4.6221 SC_DIHED = 2.7840 - SC_14NB= 0.5976 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 470000 TIME(PS) = 960.000 TEMP(K) = 302.14 PRESS = 0.0 - Etot = -15350.4584 EKtot = 3566.0776 EPtot = -18916.5361 - BOND = 26.5674 ANGLE = 19.3481 DIHED = 13.6706 - 1-4 NB = 17.3451 1-4 EEL = -645.9107 VDWAALS = 2884.1016 - EELEC = -21231.6583 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60248.1231 - Density = 0.9853 - DV/DL = -29.9779 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 470000 TIME(PS) = 960.000 TEMP(K) = 302.08 PRESS = 0.0 - Etot = -15344.7499 EKtot = 3571.7861 EPtot = -18916.5361 - BOND = 26.5674 ANGLE = 19.3481 DIHED = 13.6706 - 1-4 NB = 17.3451 1-4 EEL = -645.9107 VDWAALS = 2884.1016 - EELEC = -21231.6583 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60248.1231 - Density = 0.9865 - DV/DL = -29.9779 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 293.49 - SC_Etot= 6.1238 SC_EKtot= 6.1238 SC_EPtot = 0.0000 - SC_BOND= 3.4875 SC_ANGLE= 3.0171 SC_DIHED = 5.0267 - SC_14NB= 0.4844 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 471000 TIME(PS) = 962.000 TEMP(K) = 298.83 PRESS = 0.0 - Etot = -15421.0268 EKtot = 3527.1028 EPtot = -18948.1296 - BOND = 20.9836 ANGLE = 18.8440 DIHED = 20.8093 - 1-4 NB = 17.3641 1-4 EEL = -643.5932 VDWAALS = 2712.7782 - EELEC = -21095.3154 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60447.2707 - Density = 0.9820 - DV/DL = -37.3280 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 471000 TIME(PS) = 962.000 TEMP(K) = 298.79 PRESS = 0.0 - Etot = -15415.3081 EKtot = 3532.8215 EPtot = -18948.1296 - BOND = 20.9836 ANGLE = 18.8440 DIHED = 20.8093 - 1-4 NB = 17.3641 1-4 EEL = -643.5932 VDWAALS = 2712.7782 - EELEC = -21095.3154 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60447.2707 - Density = 0.9832 - DV/DL = -37.3280 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 349.71 - SC_Etot= 7.2969 SC_EKtot= 7.2969 SC_EPtot = 0.0000 - SC_BOND= 0.9533 SC_ANGLE= 3.2813 SC_DIHED = 3.9423 - SC_14NB= 0.8351 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 472000 TIME(PS) = 964.000 TEMP(K) = 300.62 PRESS = 0.0 - Etot = -15419.2047 EKtot = 3548.2329 EPtot = -18967.4376 - BOND = 19.0628 ANGLE = 21.1208 DIHED = 14.1286 - 1-4 NB = 16.5448 1-4 EEL = -635.4681 VDWAALS = 2697.4263 - EELEC = -21100.2528 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60087.7722 - Density = 0.9879 - DV/DL = -34.2313 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 472000 TIME(PS) = 964.000 TEMP(K) = 300.96 PRESS = 0.0 - Etot = -15408.9982 EKtot = 3558.4395 EPtot = -18967.4376 - BOND = 19.0628 ANGLE = 21.1208 DIHED = 14.1286 - 1-4 NB = 16.5448 1-4 EEL = -635.4681 VDWAALS = 2697.4263 - EELEC = -21100.2528 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60087.7722 - Density = 0.9891 - DV/DL = -34.2313 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 506.25 - SC_Etot= 10.5631 SC_EKtot= 10.5631 SC_EPtot = 0.0000 - SC_BOND= 0.8127 SC_ANGLE= 2.8286 SC_DIHED = 4.1874 - SC_14NB= 0.7111 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 473000 TIME(PS) = 966.000 TEMP(K) = 290.69 PRESS = 0.0 - Etot = -15627.8762 EKtot = 3430.9785 EPtot = -19058.8547 - BOND = 22.5714 ANGLE = 24.4494 DIHED = 17.4933 - 1-4 NB = 17.4048 1-4 EEL = -641.2566 VDWAALS = 2761.4805 - EELEC = -21260.9974 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60351.3788 - Density = 0.9836 - DV/DL = -35.5389 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 473000 TIME(PS) = 966.000 TEMP(K) = 290.42 PRESS = 0.0 - Etot = -15624.9748 EKtot = 3433.8799 EPtot = -19058.8547 - BOND = 22.5714 ANGLE = 24.4494 DIHED = 17.4933 - 1-4 NB = 17.4048 1-4 EEL = -641.2566 VDWAALS = 2761.4805 - EELEC = -21260.9974 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60351.3788 - Density = 0.9848 - DV/DL = -35.5389 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 173.12 - SC_Etot= 3.6122 SC_EKtot= 3.6122 SC_EPtot = 0.0000 - SC_BOND= 1.2403 SC_ANGLE= 1.8521 SC_DIHED = 5.6615 - SC_14NB= 0.6679 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 474000 TIME(PS) = 968.000 TEMP(K) = 301.14 PRESS = 0.0 - Etot = -15349.5935 EKtot = 3554.3708 EPtot = -18903.9644 - BOND = 23.5494 ANGLE = 23.5626 DIHED = 23.4455 - 1-4 NB = 12.3556 1-4 EEL = -636.6129 VDWAALS = 2754.2779 - EELEC = -21104.5425 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61091.3807 - Density = 0.9717 - DV/DL = -35.1976 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 474000 TIME(PS) = 968.000 TEMP(K) = 300.98 PRESS = 0.0 - Etot = -15345.2044 EKtot = 3558.7600 EPtot = -18903.9644 - BOND = 23.5494 ANGLE = 23.5626 DIHED = 23.4455 - 1-4 NB = 12.3556 1-4 EEL = -636.6129 VDWAALS = 2754.2779 - EELEC = -21104.5425 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61091.3807 - Density = 0.9729 - DV/DL = -35.1976 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 264.38 - SC_Etot= 5.5165 SC_EKtot= 5.5165 SC_EPtot = 0.0000 - SC_BOND= 0.9116 SC_ANGLE= 3.4213 SC_DIHED = 4.0615 - SC_14NB= 0.8624 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 475000 TIME(PS) = 970.000 TEMP(K) = 293.99 PRESS = 0.0 - Etot = -15419.3934 EKtot = 3469.9900 EPtot = -18889.3834 - BOND = 22.8050 ANGLE = 21.3524 DIHED = 14.5060 - 1-4 NB = 14.2606 1-4 EEL = -641.9008 VDWAALS = 2597.0067 - EELEC = -20917.4132 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60891.3174 - Density = 0.9748 - DV/DL = -36.1785 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 475000 TIME(PS) = 970.000 TEMP(K) = 294.06 PRESS = 0.0 - Etot = -15412.5316 EKtot = 3476.8518 EPtot = -18889.3834 - BOND = 22.8050 ANGLE = 21.3524 DIHED = 14.5060 - 1-4 NB = 14.2606 1-4 EEL = -641.9008 VDWAALS = 2597.0067 - EELEC = -20917.4132 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60891.3174 - Density = 0.9760 - DV/DL = -36.1785 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 343.36 - SC_Etot= 7.1644 SC_EKtot= 7.1644 SC_EPtot = 0.0000 - SC_BOND= 2.0993 SC_ANGLE= 3.1894 SC_DIHED = 4.1294 - SC_14NB= 0.5203 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 476000 TIME(PS) = 972.000 TEMP(K) = 298.88 PRESS = 0.0 - Etot = -15555.9918 EKtot = 3527.7007 EPtot = -19083.6925 - BOND = 21.7523 ANGLE = 16.4835 DIHED = 13.1676 - 1-4 NB = 14.9241 1-4 EEL = -635.5386 VDWAALS = 2744.7985 - EELEC = -21259.2798 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60204.9527 - Density = 0.9860 - DV/DL = -37.0861 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 476000 TIME(PS) = 972.000 TEMP(K) = 298.75 PRESS = 0.0 - Etot = -15551.3121 EKtot = 3532.3804 EPtot = -19083.6925 - BOND = 21.7523 ANGLE = 16.4835 DIHED = 13.1676 - 1-4 NB = 14.9241 1-4 EEL = -635.5386 VDWAALS = 2744.7985 - EELEC = -21259.2798 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60204.9527 - Density = 0.9872 - DV/DL = -37.0861 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 263.67 - SC_Etot= 5.5016 SC_EKtot= 5.5016 SC_EPtot = 0.0000 - SC_BOND= 3.3983 SC_ANGLE= 2.2102 SC_DIHED = 3.9378 - SC_14NB= 0.2355 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 477000 TIME(PS) = 974.000 TEMP(K) = 301.42 PRESS = 0.0 - Etot = -15453.2753 EKtot = 3557.6580 EPtot = -19010.9332 - BOND = 21.4820 ANGLE = 18.4482 DIHED = 13.4485 - 1-4 NB = 14.3085 1-4 EEL = -640.8076 VDWAALS = 2779.0463 - EELEC = -21216.8591 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59882.7079 - Density = 0.9913 - DV/DL = -22.9079 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 477000 TIME(PS) = 974.000 TEMP(K) = 301.37 PRESS = 0.0 - Etot = -15447.6019 EKtot = 3563.3313 EPtot = -19010.9332 - BOND = 21.4820 ANGLE = 18.4482 DIHED = 13.4485 - 1-4 NB = 14.3085 1-4 EEL = -640.8076 VDWAALS = 2779.0463 - EELEC = -21216.8591 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59882.7079 - Density = 0.9925 - DV/DL = -22.9079 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 277.85 - SC_Etot= 5.7974 SC_EKtot= 5.7974 SC_EPtot = 0.0000 - SC_BOND= 2.5828 SC_ANGLE= 3.5463 SC_DIHED = 5.1228 - SC_14NB= 0.3803 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 478000 TIME(PS) = 976.000 TEMP(K) = 299.38 PRESS = 0.0 - Etot = -15599.7149 EKtot = 3533.6074 EPtot = -19133.3223 - BOND = 21.3269 ANGLE = 17.8483 DIHED = 14.4828 - 1-4 NB = 14.6411 1-4 EEL = -634.5506 VDWAALS = 2763.5088 - EELEC = -21330.5797 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60058.1480 - Density = 0.9884 - DV/DL = -29.2138 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 478000 TIME(PS) = 976.000 TEMP(K) = 299.32 PRESS = 0.0 - Etot = -15594.2594 EKtot = 3539.0630 EPtot = -19133.3223 - BOND = 21.3269 ANGLE = 17.8483 DIHED = 14.4828 - 1-4 NB = 14.6411 1-4 EEL = -634.5506 VDWAALS = 2763.5088 - EELEC = -21330.5797 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60058.1480 - Density = 0.9896 - DV/DL = -29.2138 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 270.83 - SC_Etot= 5.6510 SC_EKtot= 5.6510 SC_EPtot = 0.0000 - SC_BOND= 1.9306 SC_ANGLE= 1.6582 SC_DIHED = 3.4057 - SC_14NB= 0.8020 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 479000 TIME(PS) = 978.000 TEMP(K) = 294.91 PRESS = 0.0 - Etot = -15501.6005 EKtot = 3480.7759 EPtot = -18982.3764 - BOND = 19.9828 ANGLE = 22.5987 DIHED = 23.0901 - 1-4 NB = 16.0210 1-4 EEL = -640.7085 VDWAALS = 2884.0955 - EELEC = -21307.4560 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59973.2720 - Density = 0.9898 - DV/DL = -36.7653 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 479000 TIME(PS) = 978.000 TEMP(K) = 294.83 PRESS = 0.0 - Etot = -15496.4116 EKtot = 3485.9648 EPtot = -18982.3764 - BOND = 19.9828 ANGLE = 22.5987 DIHED = 23.0901 - 1-4 NB = 16.0210 1-4 EEL = -640.7085 VDWAALS = 2884.0955 - EELEC = -21307.4560 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59973.2720 - Density = 0.9910 - DV/DL = -36.7653 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 273.65 - SC_Etot= 5.7098 SC_EKtot= 5.7098 SC_EPtot = 0.0000 - SC_BOND= 1.9459 SC_ANGLE= 4.7314 SC_DIHED = 4.1843 - SC_14NB= 0.1281 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 480000 TIME(PS) = 980.000 TEMP(K) = 295.90 PRESS = 0.0 - Etot = -15595.2202 EKtot = 3492.4802 EPtot = -19087.7004 - BOND = 25.9604 ANGLE = 20.1449 DIHED = 20.7082 - 1-4 NB = 16.7896 1-4 EEL = -639.0229 VDWAALS = 2731.2801 - EELEC = -21263.5608 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59590.5243 - Density = 0.9961 - DV/DL = -39.1213 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 480000 TIME(PS) = 980.000 TEMP(K) = 295.58 PRESS = 0.0 - Etot = -15592.8750 EKtot = 3494.8254 EPtot = -19087.7004 - BOND = 25.9604 ANGLE = 20.1449 DIHED = 20.7082 - 1-4 NB = 16.7896 1-4 EEL = -639.0229 VDWAALS = 2731.2801 - EELEC = -21263.5608 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59590.5243 - Density = 0.9974 - DV/DL = -39.1213 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 169.04 - SC_Etot= 3.5272 SC_EKtot= 3.5272 SC_EPtot = 0.0000 - SC_BOND= 3.6280 SC_ANGLE= 1.9576 SC_DIHED = 3.8083 - SC_14NB= 0.4712 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 481000 TIME(PS) = 982.000 TEMP(K) = 298.23 PRESS = 0.0 - Etot = -15448.9923 EKtot = 3520.0337 EPtot = -18969.0260 - BOND = 21.9620 ANGLE = 18.8421 DIHED = 18.5871 - 1-4 NB = 12.9495 1-4 EEL = -636.6028 VDWAALS = 2787.8239 - EELEC = -21192.5877 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60377.2295 - Density = 0.9831 - DV/DL = -29.6897 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 481000 TIME(PS) = 982.000 TEMP(K) = 297.91 PRESS = 0.0 - Etot = -15446.6330 EKtot = 3522.3931 EPtot = -18969.0260 - BOND = 21.9620 ANGLE = 18.8421 DIHED = 18.5871 - 1-4 NB = 12.9495 1-4 EEL = -636.6028 VDWAALS = 2787.8239 - EELEC = -21192.5877 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60377.2295 - Density = 0.9844 - DV/DL = -29.6897 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 168.77 - SC_Etot= 3.5214 SC_EKtot= 3.5214 SC_EPtot = 0.0000 - SC_BOND= 1.5143 SC_ANGLE= 4.0061 SC_DIHED = 3.9440 - SC_14NB= 0.3588 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 482000 TIME(PS) = 984.000 TEMP(K) = 307.71 PRESS = 0.0 - Etot = -15420.7714 EKtot = 3631.8262 EPtot = -19052.5976 - BOND = 33.4240 ANGLE = 27.5965 DIHED = 16.8320 - 1-4 NB = 16.2944 1-4 EEL = -643.4833 VDWAALS = 2825.3326 - EELEC = -21328.5938 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60044.7235 - Density = 0.9886 - DV/DL = -33.7357 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 482000 TIME(PS) = 984.000 TEMP(K) = 307.50 PRESS = 0.0 - Etot = -15416.7997 EKtot = 3635.7979 EPtot = -19052.5976 - BOND = 33.4240 ANGLE = 27.5965 DIHED = 16.8320 - 1-4 NB = 16.2944 1-4 EEL = -643.4833 VDWAALS = 2825.3326 - EELEC = -21328.5938 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60044.7235 - Density = 0.9898 - DV/DL = -33.7357 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 210.55 - SC_Etot= 4.3932 SC_EKtot= 4.3932 SC_EPtot = 0.0000 - SC_BOND= 1.3141 SC_ANGLE= 6.2003 SC_DIHED = 7.1046 - SC_14NB= 0.4388 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 483000 TIME(PS) = 986.000 TEMP(K) = 294.90 PRESS = 0.0 - Etot = -15459.9676 EKtot = 3480.6907 EPtot = -18940.6582 - BOND = 35.4195 ANGLE = 20.4570 DIHED = 18.5390 - 1-4 NB = 15.1880 1-4 EEL = -641.7685 VDWAALS = 2796.8648 - EELEC = -21185.3581 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60115.5044 - Density = 0.9874 - DV/DL = -38.4258 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 483000 TIME(PS) = 986.000 TEMP(K) = 294.71 PRESS = 0.0 - Etot = -15456.0677 EKtot = 3484.5906 EPtot = -18940.6582 - BOND = 35.4195 ANGLE = 20.4570 DIHED = 18.5390 - 1-4 NB = 15.1880 1-4 EEL = -641.7685 VDWAALS = 2796.8648 - EELEC = -21185.3581 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60115.5044 - Density = 0.9886 - DV/DL = -38.4258 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 205.79 - SC_Etot= 4.2940 SC_EKtot= 4.2940 SC_EPtot = 0.0000 - SC_BOND= 6.4551 SC_ANGLE= 3.0132 SC_DIHED = 4.2590 - SC_14NB= 0.6750 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 484000 TIME(PS) = 988.000 TEMP(K) = 300.22 PRESS = 0.0 - Etot = -15323.4563 EKtot = 3543.4453 EPtot = -18866.9016 - BOND = 15.0884 ANGLE = 16.7823 DIHED = 17.3330 - 1-4 NB = 15.8963 1-4 EEL = -637.9002 VDWAALS = 2794.1725 - EELEC = -21088.2739 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60382.6335 - Density = 0.9831 - DV/DL = -29.8719 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 484000 TIME(PS) = 988.000 TEMP(K) = 300.28 PRESS = 0.0 - Etot = -15316.4094 EKtot = 3550.4922 EPtot = -18866.9016 - BOND = 15.0884 ANGLE = 16.7823 DIHED = 17.3330 - 1-4 NB = 15.8963 1-4 EEL = -637.9002 VDWAALS = 2794.1725 - EELEC = -21088.2739 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60382.6335 - Density = 0.9843 - DV/DL = -29.8719 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 369.80 - SC_Etot= 7.7161 SC_EKtot= 7.7161 SC_EPtot = 0.0000 - SC_BOND= 3.6593 SC_ANGLE= 2.7873 SC_DIHED = 3.8759 - SC_14NB= 0.9129 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 485000 TIME(PS) = 990.000 TEMP(K) = 294.21 PRESS = 0.0 - Etot = -15479.8675 EKtot = 3472.5825 EPtot = -18952.4500 - BOND = 24.6124 ANGLE = 19.5289 DIHED = 19.1554 - 1-4 NB = 17.1226 1-4 EEL = -639.0506 VDWAALS = 2858.4549 - EELEC = -21252.2736 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60955.9995 - Density = 0.9738 - DV/DL = -33.9933 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 485000 TIME(PS) = 990.000 TEMP(K) = 294.22 PRESS = 0.0 - Etot = -15473.5957 EKtot = 3478.8542 EPtot = -18952.4500 - BOND = 24.6124 ANGLE = 19.5289 DIHED = 19.1554 - 1-4 NB = 17.1226 1-4 EEL = -639.0506 VDWAALS = 2858.4549 - EELEC = -21252.2736 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60955.9995 - Density = 0.9750 - DV/DL = -33.9933 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 316.53 - SC_Etot= 6.6045 SC_EKtot= 6.6045 SC_EPtot = 0.0000 - SC_BOND= 11.2539 SC_ANGLE= 1.8153 SC_DIHED = 6.1889 - SC_14NB= 0.4594 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 486000 TIME(PS) = 992.000 TEMP(K) = 297.85 PRESS = 0.0 - Etot = -15604.2573 EKtot = 3515.5464 EPtot = -19119.8037 - BOND = 20.6942 ANGLE = 17.9120 DIHED = 17.1070 - 1-4 NB = 14.1241 1-4 EEL = -644.4814 VDWAALS = 2728.3593 - EELEC = -21273.5189 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60203.9353 - Density = 0.9860 - DV/DL = -35.4073 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 486000 TIME(PS) = 992.000 TEMP(K) = 297.63 PRESS = 0.0 - Etot = -15600.7260 EKtot = 3519.0776 EPtot = -19119.8037 - BOND = 20.6942 ANGLE = 17.9120 DIHED = 17.1070 - 1-4 NB = 14.1241 1-4 EEL = -644.4814 VDWAALS = 2728.3593 - EELEC = -21273.5189 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60203.9353 - Density = 0.9872 - DV/DL = -35.4073 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 227.74 - SC_Etot= 4.7520 SC_EKtot= 4.7520 SC_EPtot = 0.0000 - SC_BOND= 1.7547 SC_ANGLE= 3.9016 SC_DIHED = 3.5734 - SC_14NB= 0.9908 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 487000 TIME(PS) = 994.000 TEMP(K) = 301.54 PRESS = 0.0 - Etot = -15408.6329 EKtot = 3559.0022 EPtot = -18967.6351 - BOND = 28.0799 ANGLE = 21.6324 DIHED = 12.9316 - 1-4 NB = 16.1078 1-4 EEL = -642.1954 VDWAALS = 2836.8232 - EELEC = -21241.0145 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60224.7289 - Density = 0.9856 - DV/DL = -27.4012 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 487000 TIME(PS) = 994.000 TEMP(K) = 301.29 PRESS = 0.0 - Etot = -15405.2176 EKtot = 3562.4175 EPtot = -18967.6351 - BOND = 28.0799 ANGLE = 21.6324 DIHED = 12.9316 - 1-4 NB = 16.1078 1-4 EEL = -642.1954 VDWAALS = 2836.8232 - EELEC = -21241.0145 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60224.7289 - Density = 0.9869 - DV/DL = -27.4012 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 168.38 - SC_Etot= 3.5133 SC_EKtot= 3.5133 SC_EPtot = 0.0000 - SC_BOND= 1.1249 SC_ANGLE= 3.2180 SC_DIHED = 4.3078 - SC_14NB= 0.2981 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 488000 TIME(PS) = 996.000 TEMP(K) = 299.27 PRESS = 0.0 - Etot = -15377.1885 EKtot = 3532.2673 EPtot = -18909.4558 - BOND = 23.1249 ANGLE = 19.2705 DIHED = 16.1447 - 1-4 NB = 14.0365 1-4 EEL = -643.0096 VDWAALS = 2865.6932 - EELEC = -21204.7160 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60755.5375 - Density = 0.9770 - DV/DL = -13.4309 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 488000 TIME(PS) = 996.000 TEMP(K) = 299.15 PRESS = 0.0 - Etot = -15372.4175 EKtot = 3537.0383 EPtot = -18909.4558 - BOND = 23.1249 ANGLE = 19.2705 DIHED = 16.1447 - 1-4 NB = 14.0365 1-4 EEL = -643.0096 VDWAALS = 2865.6932 - EELEC = -21204.7160 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60755.5375 - Density = 0.9782 - DV/DL = -13.4309 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 278.03 - SC_Etot= 5.8011 SC_EKtot= 5.8011 SC_EPtot = 0.0000 - SC_BOND= 1.0410 SC_ANGLE= 2.7676 SC_DIHED = 2.6893 - SC_14NB= 0.3275 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 489000 TIME(PS) = 998.000 TEMP(K) = 293.94 PRESS = 0.0 - Etot = -15386.2091 EKtot = 3469.3245 EPtot = -18855.5336 - BOND = 26.0665 ANGLE = 20.6827 DIHED = 22.6373 - 1-4 NB = 16.3351 1-4 EEL = -643.7958 VDWAALS = 2768.0291 - EELEC = -21065.4884 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60823.5016 - Density = 0.9759 - DV/DL = -14.2510 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 489000 TIME(PS) = 998.000 TEMP(K) = 293.85 PRESS = 0.0 - Etot = -15381.0704 EKtot = 3474.4631 EPtot = -18855.5336 - BOND = 26.0665 ANGLE = 20.6827 DIHED = 22.6373 - 1-4 NB = 16.3351 1-4 EEL = -643.7958 VDWAALS = 2768.0291 - EELEC = -21065.4884 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60823.5016 - Density = 0.9771 - DV/DL = -14.2510 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 251.77 - SC_Etot= 5.2533 SC_EKtot= 5.2533 SC_EPtot = 0.0000 - SC_BOND= 0.9579 SC_ANGLE= 2.9753 SC_DIHED = 5.1716 - SC_14NB= 0.5382 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 490000 TIME(PS) = 1000.000 TEMP(K) = 299.55 PRESS = 0.0 - Etot = -15537.2666 EKtot = 3535.6047 EPtot = -19072.8714 - BOND = 31.0248 ANGLE = 16.5421 DIHED = 23.3369 - 1-4 NB = 14.6364 1-4 EEL = -640.4277 VDWAALS = 2823.2454 - EELEC = -21341.2293 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60241.0109 - Density = 0.9854 - DV/DL = -48.6535 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 490000 TIME(PS) = 1000.000 TEMP(K) = 299.62 PRESS = 0.0 - Etot = -15530.2784 EKtot = 3542.5930 EPtot = -19072.8714 - BOND = 31.0248 ANGLE = 16.5421 DIHED = 23.3369 - 1-4 NB = 14.6364 1-4 EEL = -640.4277 VDWAALS = 2823.2454 - EELEC = -21341.2293 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60241.0109 - Density = 0.9866 - DV/DL = -48.6535 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 343.16 - SC_Etot= 7.1603 SC_EKtot= 7.1603 SC_EPtot = 0.0000 - SC_BOND= 4.4414 SC_ANGLE= 1.9263 SC_DIHED = 7.1066 - SC_14NB= 0.3985 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 491000 TIME(PS) = 1002.000 TEMP(K) = 294.54 PRESS = 0.0 - Etot = -15432.0837 EKtot = 3476.4800 EPtot = -18908.5637 - BOND = 18.0098 ANGLE = 19.0171 DIHED = 23.7434 - 1-4 NB = 16.3127 1-4 EEL = -641.7395 VDWAALS = 2713.6452 - EELEC = -21057.5523 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60181.7544 - Density = 0.9863 - DV/DL = -27.6950 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 491000 TIME(PS) = 1002.000 TEMP(K) = 294.54 PRESS = 0.0 - Etot = -15426.0373 EKtot = 3482.5264 EPtot = -18908.5637 - BOND = 18.0098 ANGLE = 19.0171 DIHED = 23.7434 - 1-4 NB = 16.3127 1-4 EEL = -641.7395 VDWAALS = 2713.6452 - EELEC = -21057.5523 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60181.7544 - Density = 0.9876 - DV/DL = -27.6950 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 309.51 - SC_Etot= 6.4580 SC_EKtot= 6.4580 SC_EPtot = 0.0000 - SC_BOND= 3.4225 SC_ANGLE= 1.7099 SC_DIHED = 4.6655 - SC_14NB= 0.3450 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 492000 TIME(PS) = 1004.000 TEMP(K) = 296.41 PRESS = 0.0 - Etot = -15443.1231 EKtot = 3498.4707 EPtot = -18941.5938 - BOND = 22.0504 ANGLE = 23.4297 DIHED = 16.3669 - 1-4 NB = 15.6352 1-4 EEL = -639.8428 VDWAALS = 2773.6475 - EELEC = -21152.8807 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60038.6934 - Density = 0.9887 - DV/DL = -34.8680 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 492000 TIME(PS) = 1004.000 TEMP(K) = 296.22 PRESS = 0.0 - Etot = -15439.1988 EKtot = 3502.3950 EPtot = -18941.5938 - BOND = 22.0504 ANGLE = 23.4297 DIHED = 16.3669 - 1-4 NB = 15.6352 1-4 EEL = -639.8428 VDWAALS = 2773.6475 - EELEC = -21152.8807 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60038.6934 - Density = 0.9899 - DV/DL = -34.8680 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 233.74 - SC_Etot= 4.8770 SC_EKtot= 4.8770 SC_EPtot = 0.0000 - SC_BOND= 4.0810 SC_ANGLE= 2.9537 SC_DIHED = 6.0809 - SC_14NB= 1.1619 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 493000 TIME(PS) = 1006.000 TEMP(K) = 300.06 PRESS = 0.0 - Etot = -15529.0032 EKtot = 3541.5620 EPtot = -19070.5652 - BOND = 20.4301 ANGLE = 16.8377 DIHED = 20.0320 - 1-4 NB = 15.2269 1-4 EEL = -632.4554 VDWAALS = 2837.3610 - EELEC = -21347.9975 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59922.7962 - Density = 0.9906 - DV/DL = -35.7694 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 493000 TIME(PS) = 1006.000 TEMP(K) = 299.89 PRESS = 0.0 - Etot = -15524.7722 EKtot = 3545.7930 EPtot = -19070.5652 - BOND = 20.4301 ANGLE = 16.8377 DIHED = 20.0320 - 1-4 NB = 15.2269 1-4 EEL = -632.4554 VDWAALS = 2837.3610 - EELEC = -21347.9975 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59922.7962 - Density = 0.9918 - DV/DL = -35.7694 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 247.59 - SC_Etot= 5.1661 SC_EKtot= 5.1661 SC_EPtot = 0.0000 - SC_BOND= 0.1765 SC_ANGLE= 1.4532 SC_DIHED = 4.9957 - SC_14NB= 0.7815 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 494000 TIME(PS) = 1008.000 TEMP(K) = 299.32 PRESS = 0.0 - Etot = -15463.1887 EKtot = 3532.8687 EPtot = -18996.0573 - BOND = 21.0406 ANGLE = 23.4324 DIHED = 15.3082 - 1-4 NB = 14.6807 1-4 EEL = -635.1599 VDWAALS = 2772.8461 - EELEC = -21208.2054 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59932.6416 - Density = 0.9904 - DV/DL = -32.5641 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 494000 TIME(PS) = 1008.000 TEMP(K) = 299.54 PRESS = 0.0 - Etot = -15454.3122 EKtot = 3541.7451 EPtot = -18996.0573 - BOND = 21.0406 ANGLE = 23.4324 DIHED = 15.3082 - 1-4 NB = 14.6807 1-4 EEL = -635.1599 VDWAALS = 2772.8461 - EELEC = -21208.2054 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59932.6416 - Density = 0.9917 - DV/DL = -32.5641 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 478.16 - SC_Etot= 9.9771 SC_EKtot= 9.9771 SC_EPtot = 0.0000 - SC_BOND= 3.7543 SC_ANGLE= 3.9127 SC_DIHED = 7.1620 - SC_14NB= 0.9807 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 495000 TIME(PS) = 1010.000 TEMP(K) = 300.03 PRESS = 0.0 - Etot = -15509.8204 EKtot = 3541.1904 EPtot = -19051.0108 - BOND = 23.9276 ANGLE = 13.7595 DIHED = 15.7435 - 1-4 NB = 17.0961 1-4 EEL = -637.7760 VDWAALS = 2757.5881 - EELEC = -21241.3496 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59840.0135 - Density = 0.9920 - DV/DL = -36.3099 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 495000 TIME(PS) = 1010.000 TEMP(K) = 300.02 PRESS = 0.0 - Etot = -15503.6038 EKtot = 3547.4070 EPtot = -19051.0108 - BOND = 23.9276 ANGLE = 13.7595 DIHED = 15.7435 - 1-4 NB = 17.0961 1-4 EEL = -637.7760 VDWAALS = 2757.5881 - EELEC = -21241.3496 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59840.0135 - Density = 0.9932 - DV/DL = -36.3099 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 374.12 - SC_Etot= 7.8063 SC_EKtot= 7.8063 SC_EPtot = 0.0000 - SC_BOND= 1.0367 SC_ANGLE= 3.9628 SC_DIHED = 6.4800 - SC_14NB= 0.5370 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 496000 TIME(PS) = 1012.000 TEMP(K) = 296.26 PRESS = 0.0 - Etot = -15484.7051 EKtot = 3496.7800 EPtot = -18981.4851 - BOND = 20.0956 ANGLE = 22.6468 DIHED = 15.8871 - 1-4 NB = 16.0514 1-4 EEL = -631.9170 VDWAALS = 2816.3236 - EELEC = -21240.5727 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60597.8154 - Density = 0.9796 - DV/DL = -24.9136 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 496000 TIME(PS) = 1012.000 TEMP(K) = 296.50 PRESS = 0.0 - Etot = -15475.7334 EKtot = 3505.7517 EPtot = -18981.4851 - BOND = 20.0956 ANGLE = 22.6468 DIHED = 15.8871 - 1-4 NB = 16.0514 1-4 EEL = -631.9170 VDWAALS = 2816.3236 - EELEC = -21240.5727 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60597.8154 - Density = 0.9808 - DV/DL = -24.9136 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 444.39 - SC_Etot= 9.2725 SC_EKtot= 9.2725 SC_EPtot = 0.0000 - SC_BOND= 4.1842 SC_ANGLE= 1.2992 SC_DIHED = 5.2902 - SC_14NB= 0.8714 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 497000 TIME(PS) = 1014.000 TEMP(K) = 302.83 PRESS = 0.0 - Etot = -15477.2673 EKtot = 3574.2212 EPtot = -19051.4885 - BOND = 26.0521 ANGLE = 21.8143 DIHED = 14.0248 - 1-4 NB = 12.6549 1-4 EEL = -637.2327 VDWAALS = 2812.2783 - EELEC = -21301.0803 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59793.4643 - Density = 0.9927 - DV/DL = -26.7737 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 497000 TIME(PS) = 1014.000 TEMP(K) = 302.65 PRESS = 0.0 - Etot = -15473.0593 EKtot = 3578.4292 EPtot = -19051.4885 - BOND = 26.0521 ANGLE = 21.8143 DIHED = 14.0248 - 1-4 NB = 12.6549 1-4 EEL = -637.2327 VDWAALS = 2812.2783 - EELEC = -21301.0803 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59793.4643 - Density = 0.9940 - DV/DL = -26.7737 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 228.42 - SC_Etot= 4.7660 SC_EKtot= 4.7660 SC_EPtot = 0.0000 - SC_BOND= 0.7743 SC_ANGLE= 7.1452 SC_DIHED = 4.1125 - SC_14NB= 0.3773 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 498000 TIME(PS) = 1016.000 TEMP(K) = 297.52 PRESS = 0.0 - Etot = -15516.2225 EKtot = 3511.5864 EPtot = -19027.8089 - BOND = 24.8043 ANGLE = 18.3525 DIHED = 18.0659 - 1-4 NB = 13.0115 1-4 EEL = -638.5095 VDWAALS = 2736.2306 - EELEC = -21199.7643 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59533.4527 - Density = 0.9971 - DV/DL = -31.6438 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 498000 TIME(PS) = 1016.000 TEMP(K) = 297.42 PRESS = 0.0 - Etot = -15511.1734 EKtot = 3516.6355 EPtot = -19027.8089 - BOND = 24.8043 ANGLE = 18.3525 DIHED = 18.0659 - 1-4 NB = 13.0115 1-4 EEL = -638.5095 VDWAALS = 2736.2306 - EELEC = -21199.7643 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59533.4527 - Density = 0.9983 - DV/DL = -31.6438 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 272.74 - SC_Etot= 5.6908 SC_EKtot= 5.6908 SC_EPtot = 0.0000 - SC_BOND= 3.6625 SC_ANGLE= 6.6819 SC_DIHED = 3.6569 - SC_14NB= 0.4834 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 499000 TIME(PS) = 1018.000 TEMP(K) = 304.79 PRESS = 0.0 - Etot = -15526.5043 EKtot = 3597.4080 EPtot = -19123.9123 - BOND = 25.2642 ANGLE = 22.7360 DIHED = 21.7395 - 1-4 NB = 13.5574 1-4 EEL = -642.1098 VDWAALS = 2825.6899 - EELEC = -21390.7895 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59870.5648 - Density = 0.9915 - DV/DL = -33.4382 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 499000 TIME(PS) = 1018.000 TEMP(K) = 304.57 PRESS = 0.0 - Etot = -15522.7587 EKtot = 3601.1536 EPtot = -19123.9123 - BOND = 25.2642 ANGLE = 22.7360 DIHED = 21.7395 - 1-4 NB = 13.5574 1-4 EEL = -642.1098 VDWAALS = 2825.6899 - EELEC = -21390.7895 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59870.5648 - Density = 0.9927 - DV/DL = -33.4382 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 271.25 - SC_Etot= 5.6598 SC_EKtot= 5.6598 SC_EPtot = 0.0000 - SC_BOND= 3.0893 SC_ANGLE= 3.1167 SC_DIHED = 7.7607 - SC_14NB= 0.0424 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.25 PRESS = 0.0 - Etot = -15519.0307 EKtot = 3520.2502 EPtot = -19039.2810 - BOND = 24.2883 ANGLE = 21.0002 DIHED = 18.9470 - 1-4 NB = 15.9638 1-4 EEL = -635.5649 VDWAALS = 2823.7099 - EELEC = -21307.6253 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59614.0410 - Density = 0.9957 - DV/DL = -40.1514 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.16 PRESS = 0.0 - Etot = -15513.8554 EKtot = 3525.4255 EPtot = -19039.2810 - BOND = 24.2883 ANGLE = 21.0002 DIHED = 18.9470 - 1-4 NB = 15.9638 1-4 EEL = -635.5649 VDWAALS = 2823.7099 - EELEC = -21307.6253 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59614.0410 - Density = 0.9970 - DV/DL = -40.1514 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 375.26 - SC_Etot= 7.8299 SC_EKtot= 7.8299 SC_EPtot = 0.0000 - SC_BOND= 2.0916 SC_ANGLE= 3.2427 SC_DIHED = 5.8090 - SC_14NB= 0.8319 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.71 PRESS = 0.0 - Etot = -15478.1088 EKtot = 3525.6860 EPtot = -19003.7948 - BOND = 23.0783 ANGLE = 20.0248 DIHED = 17.8689 - 1-4 NB = 15.2409 1-4 EEL = -639.5147 VDWAALS = 2770.7959 - EELEC = -21211.2891 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60219.9122 - Density = 0.9857 - DV/DL = -31.6239 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.97 PRESS = 0.0 - Etot = 89.8517 EKtot = 46.8577 EPtot = 74.0954 - BOND = 3.7850 ANGLE = 3.5631 DIHED = 3.2595 - 1-4 NB = 1.4467 1-4 EEL = 4.3093 VDWAALS = 70.7583 - EELEC = 119.7418 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 353.2142 - Density = 0.0058 - DV/DL = 7.6622 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.65 PRESS = 0.0 - Etot = -15472.6572 EKtot = 3531.1377 EPtot = -19003.7948 - BOND = 23.0783 ANGLE = 20.0248 DIHED = 17.8689 - 1-4 NB = 15.2409 1-4 EEL = -639.5147 VDWAALS = 2770.7959 - EELEC = -21211.2891 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60219.9122 - Density = 0.9870 - DV/DL = -31.6239 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 296.36 - SC_Etot= 17.6134 SC_EKtot= 6.1836 SC_EPtot = 11.4298 - SC_BOND= 2.8463 SC_ANGLE= 3.3427 SC_DIHED = 4.7611 - SC_14NB= 0.5951 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.97 PRESS = 0.0 - Etot = 89.9791 EKtot = 46.9645 EPtot = 74.0954 - BOND = 3.7850 ANGLE = 3.5631 DIHED = 3.2595 - 1-4 NB = 1.4467 1-4 EEL = 4.3093 VDWAALS = 70.7583 - EELEC = 119.7418 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 353.2142 - Density = 0.0058 - DV/DL = 7.6622 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 90.18 - SC_Etot= 3.1500 SC_EKtot= 1.8816 SC_EPtot = 2.6015 - SC_BOND= 1.5889 SC_ANGLE= 1.4236 SC_DIHED = 1.3526 - SC_14NB= 0.2828 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.97 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -31.3106 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3350 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -31.3106 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 500000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.48 PRESS = 0.0 - Etot = -15500.3243 EKtot = 3522.8865 EPtot = -19023.2108 - BOND = 22.9661 ANGLE = 20.3034 DIHED = 17.6051 - 1-4 NB = 15.1198 1-4 EEL = -640.0614 VDWAALS = 2782.2140 - EELEC = -21241.3577 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60105.3243 - Density = 0.9876 - DV/DL = -32.0222 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.90 PRESS = 0.0 - Etot = 148.2541 EKtot = 57.8874 EPtot = 111.9010 - BOND = 3.8641 ANGLE = 3.6105 DIHED = 3.5362 - 1-4 NB = 1.4476 1-4 EEL = 4.3846 VDWAALS = 79.6896 - EELEC = 168.5002 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 390.6478 - Density = 0.0064 - DV/DL = 7.6669 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 500000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.42 PRESS = 0.0 - Etot = -15494.7929 EKtot = 3528.4179 EPtot = -19023.2108 - BOND = 22.9661 ANGLE = 20.3034 DIHED = 17.6051 - 1-4 NB = 15.1198 1-4 EEL = -640.0614 VDWAALS = 2782.2140 - EELEC = -21241.3577 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60105.3243 - Density = 0.9889 - DV/DL = -32.0222 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 300.69 - SC_Etot= 17.9481 SC_EKtot= 6.2740 SC_EPtot = 11.6741 - SC_BOND= 2.8510 SC_ANGLE= 3.3715 SC_DIHED = 4.9673 - SC_14NB= 0.6022 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.90 PRESS = 0.0 - Etot = 148.3439 EKtot = 57.9782 EPtot = 111.9010 - BOND = 3.8641 ANGLE = 3.6105 DIHED = 3.5362 - 1-4 NB = 1.4476 1-4 EEL = 4.3846 VDWAALS = 79.6896 - EELEC = 168.5002 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 390.6478 - Density = 0.0064 - DV/DL = 7.6669 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 92.79 - SC_Etot= 3.3196 SC_EKtot= 1.9361 SC_EPtot = 2.7018 - SC_BOND= 1.5631 SC_ANGLE= 1.4491 SC_DIHED = 1.4483 - SC_14NB= 0.2855 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 500000 STEPS - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.90 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -31.7036 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3356 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -31.7036 - ------------------------------------------------------------------------------ - -| MC Barostat: 5000 volume changes attempted. -| MC Barostat: 2010 changes successful ( 40.20%) - ------------------------------------------------------------------------------ - --------------------------------------------------------------------------------- - 5. TIMINGS --------------------------------------------------------------------------------- - -| NonSetup CPU Time in Major Routines: -| -| Routine Sec % -| ------------------------------ -| Nonbond 225.96 81.88 -| Bond 0.00 0.00 -| Angle 0.00 0.00 -| Dihedral 0.00 0.00 -| Shake 4.58 1.66 -| RunMD 43.43 15.74 -| Other 1.99 0.72 -| ------------------------------ -| Total 275.96 - -| PME Nonbond Pairlist CPU Time: -| -| Routine Sec % -| --------------------------------- -| Set Up Cit 0.00 0.00 -| Build List 0.00 0.00 -| --------------------------------- -| Total 0.00 0.00 - -| PME Direct Force CPU Time: -| -| Routine Sec % -| --------------------------------- -| NonBonded Calc 0.00 0.00 -| Exclude Masked 0.00 0.00 -| Other 0.49 0.18 -| --------------------------------- -| Total 0.49 0.18 - -| PME Reciprocal Force CPU Time: -| -| Routine Sec % -| --------------------------------- -| 1D bspline 0.00 0.00 -| Grid Charges 0.00 0.00 -| Scalar Sum 0.00 0.00 -| Gradient Sum 0.00 0.00 -| FFT 0.00 0.00 -| --------------------------------- -| Total 0.00 0.00 - -| Final Performance Info: -| ----------------------------------------------------- -| Average timings for last 66000 steps: -| Elapsed(s) = 36.91 Per Step(ms) = 0.56 -| ns/day = 309.03 seconds/ns = 279.58 -| -| Average timings for all steps: -| Elapsed(s) = 277.64 Per Step(ms) = 0.56 -| ns/day = 311.19 seconds/ns = 277.64 -| ----------------------------------------------------- - -| Setup CPU time: 1.06 seconds -| NonSetup CPU time: 275.96 seconds -| Total CPU time: 277.02 seconds 0.08 hours - -| Setup wall time: 1 seconds -| NonSetup wall time: 278 seconds -| Total wall time: 279 seconds 0.08 hours diff --git a/src/alchemtest/amber/simplesolvated/vdw/0.88495/ti-0.88495.out.tar.bz2 b/src/alchemtest/amber/simplesolvated/vdw/0.88495/ti-0.88495.out.tar.bz2 new file mode 100644 index 0000000000000000000000000000000000000000..8b357b0374de98963c92282cb692713cfc1d9fa1 GIT binary patch literal 65006 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z56sFy$$pb1FCf{wB~}(WRf%ux2&#waFobF1F~uXOX?8l80-OP0t#%S6?%i42FmNQbaHn z4d=9qVS;Mz44kI1D5plneLKZ*Q}j$CYPema%>k44T_jxhjwr|Mt6G&Qzpe0H%GCO5 zweW%-51G1nz6FrHC`lTpcn&Oj??!gZsWj6iOZ9FDsIyiBMG43(gvhY8LxY zD`FrB59qpQ4?W~ba+%4Ydrb+N?!V3mDP#c|X*ychkaAkS0!0eZD37kJ&SU@72t^|R z{|v6eSe180U+a+URepRHS79=e&8<35=}~Z)(Qkd50F&d`*ian*ZN&#*(|Y8M`uzG;;A?{J%0aH=?-UMH{go@b z59G8mSz!;vBCF>;F1WIZ?uVzd)IyOOX<0;9>$#Y2l7p!P!9RL6T literal 0 HcmV?d00001 diff --git a/src/alchemtest/amber/simplesolvated/vdw/0.95206/ti-0.95206.out b/src/alchemtest/amber/simplesolvated/vdw/0.95206/ti-0.95206.out deleted file mode 100644 index 67c059b..0000000 --- a/src/alchemtest/amber/simplesolvated/vdw/0.95206/ti-0.95206.out +++ /dev/null @@ -1,19953 +0,0 @@ - - ------------------------------------------------------- - Amber 16 PMEMD 2016 - ------------------------------------------------------- - -| PMEMD implementation of SANDER, Release 16 - -| Run on 09/25/2017 at 15:28:21 - -| Executable path: /software/amber16_latest_patched/bin/pmemd.cuda -| Working directory: /free_energy/17124-1~18637-1/solvated/vdw/0.95206 -| Hostname: stxcompute006 - - [-O]verwriting output - -File Assignments: -| MDIN: ti.in -| MDOUT: ti-0.95206.out -| INPCRD: heat-0.95206.rst7 -| PARM: ti.parm7 -| RESTRT: ti-0.95206.rst7 -| REFC: heat-0.95206.rst7 -| MDVEL: mdvel -| MDEN: ti-0.95206.en -| MDCRD: ti-0.95206.nc -| MDINFO: ti-0.95206.info -| MDFRC: mdfrc - - - Here is the input file: - -TI/FEP, NpT, vdW+bonded transformation - &cntrl - ! please adjust namelist parameters to your needs! - - ! parameters for general MD - imin = 0, nstlim = 500000, irest = 1, ntx = 5, dt = 0.002, - ntt = 3, temp0 = 298.0, gamma_ln = 2.0, ig = -1, - ntb = 2, - ntp = 1, barostat = 2, pres0 = 1.01325, taup = 2.0, - ntwe = 1000, ntwx = 10000, ntpr = 1000, ntwr = 50000, ntave = 50000, - ioutfm = 1, iwrap = 1, ntxo = 2, - - ! parameters for alchemical free energy simulation - ntc = 2, ntf = 1, - noshakemask = ':1,2', - - icfe = 1, ifsc = 1, clambda = 0.95206, scalpha = 0.5, scbeta = 12.0, - ifmbar = 0, bar_intervall = 500, bar_l_min = 0.0, bar_l_max = 1.0, - bar_l_incr = 0.1, ! ntpr = bar_intervall for alchemical analysis tool - - timask1=':1', timask2=':2', -scmask1='', -scmask2=':2@C28,O29,C30,H50,H51,H52,H53', - crgmask = '', - / - &ewald - / - - -Note: ig = -1. Setting random seed to 541829 based on wallclock time in - microseconds. -| irandom = 1, using AMBER's internal random number generator (default). - -|--------------------- INFORMATION ---------------------- -| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. -| Version 16.0.0 -| -| 02/25/2016 -| -| Implementation by: -| Ross C. Walker (SDSC) -| Scott Le Grand (nVIDIA) -| -| Precision model in use: -| [SPFP] - Single Precision Forces, 64-bit Fixed Point -| Accumulation. (Default) -| -|-------------------------------------------------------- - -|----------------- CITATION INFORMATION ----------------- -| -| When publishing work that utilized the CUDA version -| of AMBER, please cite the following in addition to -| the regular AMBER citations: -| -| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan -| Poole; Scott Le Grand; Ross C. Walker "Routine -| microsecond molecular dynamics simulations with -| AMBER - Part II: Particle Mesh Ewald", J. Chem. -| Theory Comput., 2013, 9 (9), pp3878-3888, -| DOI: 10.1021/ct400314y. -| -| - Andreas W. Goetz; Mark J. Williamson; Dong Xu; -| Duncan Poole; Scott Le Grand; Ross C. Walker -| "Routine microsecond molecular dynamics simulations -| with AMBER - Part I: Generalized Born", J. Chem. -| Theory Comput., 2012, 8 (5), pp1542-1555. -| -| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker -| "SPFP: Speed without compromise - a mixed precision -| model for GPU accelerated molecular dynamics -| simulations.", Comp. Phys. Comm., 2013, 184 -| pp374-380, DOI: 10.1016/j.cpc.2012.09.022 -| -|-------------------------------------------------------- - -|------------------- GPU DEVICE INFO -------------------- -| -| CUDA_VISIBLE_DEVICES: 1 -| CUDA Capable Devices Detected: 1 -| CUDA Device ID in use: 0 -| CUDA Device Name: GeForce GTX 1080 Ti -| CUDA Device Global Mem Size: 11172 MB -| CUDA Device Num Multiprocessors: 28 -| CUDA Device Core Freq: 1.58 GHz -| -|-------------------------------------------------------- - - -| Conditional Compilation Defines Used: -| PUBFFT -| BINTRAJ -| CUDA -| EMIL - -| Largest sphere to fit in unit cell has radius = 17.062 - -| New format PARM file being parsed. -| Version = 1.000 Date = 09/25/17 Time = 14:55:59 - -| Note: 1-4 EEL scale factors are being read from the topology file. - -| Note: 1-4 VDW scale factors are being read from the topology file. -| Duplicated 0 dihedrals - -| Duplicated 0 dihedrals - --------------------------------------------------------------------------------- - 1. RESOURCE USE: --------------------------------------------------------------------------------- - - getting box info from netcdf restart file - NATOM = 5979 NTYPES = 16 NBONH = 5922 MBONA = 59 - NTHETH = 86 MTHETA = 80 NPHIH = 132 MPHIA = 124 - NHPARM = 0 NPARM = 0 NNB = 8319 NRES = 1962 - NBONA = 59 NTHETA = 80 NPHIA = 124 NUMBND = 21 - NUMANG = 31 NPTRA = 21 NATYP = 17 NPHB = 1 - IFBOX = 1 NMXRS = 53 IFCAP = 0 NEXTRA = 0 - NCOPY = 0 - -| Coordinate Index Table dimensions: 9 9 7 -| Direct force subcell size = 4.5418 4.7790 4.8749 - - BOX TYPE: RECTILINEAR - --------------------------------------------------------------------------------- - 2. CONTROL DATA FOR THE RUN --------------------------------------------------------------------------------- - -L0 - -General flags: - imin = 0, nmropt = 0 - -Nature and format of input: - ntx = 5, irest = 1, ntrx = 1 - -Nature and format of output: - ntxo = 2, ntpr = 1000, ntrx = 1, ntwr = 50000 - iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 1000 - ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 - -Potential function: - ntf = 1, ntb = 2, igb = 0, nsnb = 25 - ipol = 0, gbsa = 0, iesp = 0 - dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 - -Frozen or restrained atoms: - ibelly = 0, ntr = 0 - -Molecular dynamics: - nstlim = 500000, nscm = 1000, nrespa = 1 - t = 0.00000, dt = 0.00200, vlimit = -1.00000 - -Langevin dynamics temperature regulation: - ig = 541829 - temp0 = 298.00000, tempi = 0.00000, gamma_ln= 2.00000 - -Pressure regulation: - ntp = 1 - pres0 = 1.01325, comp = 44.60000, taup = 2.00000 - Monte-Carlo Barostat: - mcbarint = 100 - -SHAKE: - ntc = 2, jfastw = 0 - tol = 0.00001 - -Free energy options: - icfe = 1, ifsc = 1, klambda = 1 - clambda = 0.9521, scalpha = 0.5000, scbeta = 12.0000 - sceeorder = 2 - dynlmb = 0.0000 logdvdl = 0 - -| Intermolecular bonds treatment: -| no_intermolecular_bonds = 1 - -| Energy averages sample interval: -| ene_avg_sampling = 1 - -Ewald parameters: - verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 - vdwmeth = 1, eedmeth = 1, netfrc = 1 - Box X = 40.877 Box Y = 43.011 Box Z = 34.124 - Alpha = 90.000 Beta = 90.000 Gamma = 90.000 - NFFT1 = 48 NFFT2 = 48 NFFT3 = 36 - Cutoff= 8.000 Tol =0.100E-04 - Ewald Coefficient = 0.34864 - Interpolation order = 4 - TI Mask 1 :1; matches 46 atoms - TI Mask 2 :2; matches 53 atoms - TI region 1: 5926 atoms - TI region 2: 5933 atoms - SC Mask 2 :2@C28,O29,C30,H50,H51,H52,H53; matches 7 atoms - Noshake mask :1,2; matches 99 atoms. -| MONTE CARLO BAROSTAT IMPORTANT NOTE: -| The Monte-Carlo barostat does not require the virial to adjust the system volume. -| Since it is an expensive calculation, it is skipped for efficiency. A side-effect -| is that the reported pressure is always 0 because it is not calculated. - --------------------------------------------------------------------------------- - 3. ATOMIC COORDINATES AND VELOCITIES --------------------------------------------------------------------------------- - -L0 - begin time read from input coords = 20.000 ps - - - Molecule 1 is partially softcore - Molecule 2 is partially softcore - Number of triangulated 3-point waters found: 1960 - Removing shake constraints from C27 L0 1 -- H44 L0 1 - Removing shake constraints from C27 L0 1 -- H45 L0 1 - Removing shake constraints from C27 L0 1 -- H46 L0 1 - Removing shake constraints from C25 L0 1 -- H43 L0 1 - Removing shake constraints from C21 L0 1 -- H42 L0 1 - Removing shake constraints from C20 L0 1 -- H39 L0 1 - Removing shake constraints from C20 L0 1 -- H40 L0 1 - Removing shake constraints from C20 L0 1 -- H41 L0 1 - Removing shake constraints from C16 L0 1 -- H37 L0 1 - Removing shake constraints from C16 L0 1 -- H38 L0 1 - Removing shake constraints from N13 L0 1 -- H36 L0 1 - Removing shake constraints from N9 L0 1 -- H35 L0 1 - Removing shake constraints from N9 L0 1 -- H34 L0 1 - Removing shake constraints from C7 L0 1 -- H33 L0 1 - Removing shake constraints from C2 L0 1 -- H31 L0 1 - Removing shake constraints from C2 L0 1 -- H32 L0 1 - Removing shake constraints from C1 L0 1 -- H28 L0 1 - Removing shake constraints from C1 L0 1 -- H29 L0 1 - Removing shake constraints from C1 L0 1 -- H30 L0 1 - Removing shake constraints from C30 INT 2 -- H52 INT 2 - Removing shake constraints from C30 INT 2 -- H53 INT 2 - Removing shake constraints from C30 INT 2 -- H51 INT 2 - Removing shake constraints from C26 INT 2 -- H47 INT 2 - Removing shake constraints from C26 INT 2 -- H48 INT 2 - Removing shake constraints from C26 INT 2 -- H49 INT 2 - Removing shake constraints from C24 INT 2 -- H46 INT 2 - Removing shake constraints from N27 INT 2 -- H50 INT 2 - Removing shake constraints from C21 INT 2 -- H45 INT 2 - Removing shake constraints from C20 INT 2 -- H42 INT 2 - Removing shake constraints from C20 INT 2 -- H43 INT 2 - Removing shake constraints from C20 INT 2 -- H44 INT 2 - Removing shake constraints from C16 INT 2 -- H40 INT 2 - Removing shake constraints from C16 INT 2 -- H41 INT 2 - Removing shake constraints from N13 INT 2 -- H39 INT 2 - Removing shake constraints from N9 INT 2 -- H38 INT 2 - Removing shake constraints from N9 INT 2 -- H37 INT 2 - Removing shake constraints from C7 INT 2 -- H36 INT 2 - Removing shake constraints from C2 INT 2 -- H34 INT 2 - Removing shake constraints from C2 INT 2 -- H35 INT 2 - Removing shake constraints from C1 INT 2 -- H31 INT 2 - Removing shake constraints from C1 INT 2 -- H32 INT 2 - Removing shake constraints from C1 INT 2 -- H33 INT 2 - WARNING: SHAKEn bond for atoms 69 96 is partially softcore. - Coordinates for common atoms will be synchronized from V0. - Consider using noshake mask or disabling SHAKE. - - Number of shake restraints removed in TI region 1 : 19 - Number of shake restraints removed in TI region 2 : 23 - - Sum of charges for TI region 1 = 0.00001100 - Forcing neutrality... - - - Sum of charges for TI region 2 = 0.00001100 - Forcing neutrality... - -| Dynamic Memory, Types Used: -| Reals 428528 -| Integers 233929 - -| Nonbonded Pairs Initial Allocation: 998642 - -| GPU memory information (estimate): -| KB of GPU memory in use: 34015 -| KB of CPU memory in use: 7999 - --------------------------------------------------------------------------------- - 4. RESULTS --------------------------------------------------------------------------------- - - --------------------------------------------------- - APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION - using 5000.0 points per unit in tabled values - TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff -| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 -| CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960 - --------------------------------------------------- -|--------------------------------------------------- -| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION -| with 50.0 points per unit in tabled values -| Relative Error Limit not exceeded for r .gt. 2.47 -| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION -| with 50.0 points per unit in tabled values -| Relative Error Limit not exceeded for r .gt. 2.89 -|--------------------------------------------------- - DOF for the SC part 2 of the system: 21 - -| TI region 1 - - - NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 284.99 PRESS = 0.0 - Etot = -16300.6420 EKtot = 3363.6711 EPtot = -19664.3131 - BOND = 19.6572 ANGLE = 21.5904 DIHED = 14.2563 - 1-4 NB = 16.1944 1-4 EEL = -645.3058 VDWAALS = 3075.0118 - EELEC = -22165.7176 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60377.0118 - Density = 0.9832 - DV/DL = -50.5119 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 284.66 PRESS = 0.0 - Etot = -16298.5768 EKtot = 3365.7363 EPtot = -19664.3131 - BOND = 19.6572 ANGLE = 21.5904 DIHED = 14.2563 - 1-4 NB = 16.1944 1-4 EEL = -645.3058 VDWAALS = 3075.0118 - EELEC = -22165.7176 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60377.0118 - Density = 0.9844 - DV/DL = -50.5119 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 142.59 - SC_Etot= 2.9753 SC_EKtot= 2.9753 SC_EPtot = 0.0000 - SC_BOND= 2.9500 SC_ANGLE= 5.1298 SC_DIHED = 6.6714 - SC_14NB= 1.8137 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 291.10 PRESS = 0.0 - Etot = -15629.9523 EKtot = 3435.8799 EPtot = -19065.8322 - BOND = 22.1697 ANGLE = 18.0001 DIHED = 15.3632 - 1-4 NB = 15.2157 1-4 EEL = -641.0170 VDWAALS = 2709.8887 - EELEC = -21205.4526 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60107.1415 - Density = 0.9876 - DV/DL = -16.4563 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 291.08 PRESS = 0.0 - Etot = -15624.1774 EKtot = 3441.6548 EPtot = -19065.8322 - BOND = 22.1697 ANGLE = 18.0001 DIHED = 15.3632 - 1-4 NB = 15.2157 1-4 EEL = -641.0170 VDWAALS = 2709.8887 - EELEC = -21205.4526 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60107.1415 - Density = 0.9888 - DV/DL = -16.4563 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 283.09 - SC_Etot= 5.9069 SC_EKtot= 5.9069 SC_EPtot = 0.0000 - SC_BOND= 6.3376 SC_ANGLE= 3.9452 SC_DIHED = 4.6150 - SC_14NB= 0.4858 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 297.66 PRESS = 0.0 - Etot = -15510.7355 EKtot = 3513.2302 EPtot = -19023.9657 - BOND = 14.5340 ANGLE = 26.5318 DIHED = 15.1793 - 1-4 NB = 14.9550 1-4 EEL = -634.9141 VDWAALS = 2834.7576 - EELEC = -21295.0093 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60101.6962 - Density = 0.9877 - DV/DL = -35.0963 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 297.36 PRESS = 0.0 - Etot = -15508.0035 EKtot = 3515.9622 EPtot = -19023.9657 - BOND = 14.5340 ANGLE = 26.5318 DIHED = 15.1793 - 1-4 NB = 14.9550 1-4 EEL = -634.9141 VDWAALS = 2834.7576 - EELEC = -21295.0093 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60101.6962 - Density = 0.9889 - DV/DL = -35.0963 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 207.92 - SC_Etot= 4.3384 SC_EKtot= 4.3384 SC_EPtot = 0.0000 - SC_BOND= 2.0871 SC_ANGLE= 2.9627 SC_DIHED = 4.3748 - SC_14NB= 0.5730 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 301.35 PRESS = 0.0 - Etot = -15476.5574 EKtot = 3556.8699 EPtot = -19033.4273 - BOND = 16.6869 ANGLE = 20.3428 DIHED = 17.1452 - 1-4 NB = 16.5629 1-4 EEL = -639.3510 VDWAALS = 2806.9272 - EELEC = -21271.7412 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60035.5440 - Density = 0.9887 - DV/DL = -38.7742 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 301.22 PRESS = 0.0 - Etot = -15471.8425 EKtot = 3561.5847 EPtot = -19033.4273 - BOND = 16.6869 ANGLE = 20.3428 DIHED = 17.1452 - 1-4 NB = 16.5629 1-4 EEL = -639.3510 VDWAALS = 2806.9272 - EELEC = -21271.7412 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60035.5440 - Density = 0.9900 - DV/DL = -38.7742 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 249.91 - SC_Etot= 5.2146 SC_EKtot= 5.2146 SC_EPtot = 0.0000 - SC_BOND= 4.6335 SC_ANGLE= 9.1483 SC_DIHED = 3.4041 - SC_14NB= 0.4802 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 303.92 PRESS = 0.0 - Etot = -15479.9537 EKtot = 3587.1392 EPtot = -19067.0929 - BOND = 14.2675 ANGLE = 19.4936 DIHED = 19.6253 - 1-4 NB = 12.6074 1-4 EEL = -637.1902 VDWAALS = 2792.4431 - EELEC = -21288.3396 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60644.7624 - Density = 0.9788 - DV/DL = -12.5733 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 304.00 PRESS = 0.0 - Etot = -15472.6056 EKtot = 3594.4873 EPtot = -19067.0929 - BOND = 14.2675 ANGLE = 19.4936 DIHED = 19.6253 - 1-4 NB = 12.6074 1-4 EEL = -637.1902 VDWAALS = 2792.4431 - EELEC = -21288.3396 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60644.7624 - Density = 0.9800 - DV/DL = -12.5733 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 372.90 - SC_Etot= 7.7808 SC_EKtot= 7.7808 SC_EPtot = 0.0000 - SC_BOND= 0.9014 SC_ANGLE= 1.3031 SC_DIHED = 2.9205 - SC_14NB= 0.7074 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 300.03 PRESS = 0.0 - Etot = -15531.1868 EKtot = 3541.2104 EPtot = -19072.3972 - BOND = 27.2648 ANGLE = 22.3214 DIHED = 16.7118 - 1-4 NB = 13.5013 1-4 EEL = -641.1874 VDWAALS = 2691.4263 - EELEC = -21202.4355 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60069.2897 - Density = 0.9882 - DV/DL = -47.3750 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 299.90 PRESS = 0.0 - Etot = -15526.4368 EKtot = 3545.9604 EPtot = -19072.3972 - BOND = 27.2648 ANGLE = 22.3214 DIHED = 16.7118 - 1-4 NB = 13.5013 1-4 EEL = -641.1874 VDWAALS = 2691.4263 - EELEC = -21202.4355 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60069.2897 - Density = 0.9894 - DV/DL = -47.3750 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 303.53 - SC_Etot= 6.3333 SC_EKtot= 6.3333 SC_EPtot = 0.0000 - SC_BOND= 1.8457 SC_ANGLE= 4.6024 SC_DIHED = 7.3779 - SC_14NB= 0.8165 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 297.59 PRESS = 0.0 - Etot = -15659.1574 EKtot = 3512.4844 EPtot = -19171.6417 - BOND = 18.6454 ANGLE = 26.9637 DIHED = 11.7235 - 1-4 NB = 17.5371 1-4 EEL = -633.4548 VDWAALS = 2818.9271 - EELEC = -21431.9836 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59915.9162 - Density = 0.9907 - DV/DL = -49.0711 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 297.54 PRESS = 0.0 - Etot = -15653.6427 EKtot = 3517.9990 EPtot = -19171.6417 - BOND = 18.6454 ANGLE = 26.9637 DIHED = 11.7235 - 1-4 NB = 17.5371 1-4 EEL = -633.4548 VDWAALS = 2818.9271 - EELEC = -21431.9836 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59915.9162 - Density = 0.9919 - DV/DL = -49.0711 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 282.67 - SC_Etot= 5.8981 SC_EKtot= 5.8981 SC_EPtot = 0.0000 - SC_BOND= 4.5396 SC_ANGLE= 4.9040 SC_DIHED = 7.4546 - SC_14NB= 0.8224 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 295.12 PRESS = 0.0 - Etot = -15593.2412 EKtot = 3483.3027 EPtot = -19076.5439 - BOND = 22.9560 ANGLE = 21.6380 DIHED = 11.8734 - 1-4 NB = 15.2661 1-4 EEL = -638.4241 VDWAALS = 2741.2726 - EELEC = -21251.1259 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60226.5210 - Density = 0.9856 - DV/DL = -40.0102 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 294.91 PRESS = 0.0 - Etot = -15589.5532 EKtot = 3486.9907 EPtot = -19076.5439 - BOND = 22.9560 ANGLE = 21.6380 DIHED = 11.8734 - 1-4 NB = 15.2661 1-4 EEL = -638.4241 VDWAALS = 2741.2726 - EELEC = -21251.1259 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60226.5210 - Density = 0.9868 - DV/DL = -40.0102 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 199.13 - SC_Etot= 4.1550 SC_EKtot= 4.1550 SC_EPtot = 0.0000 - SC_BOND= 2.9176 SC_ANGLE= 3.5411 SC_DIHED = 7.5070 - SC_14NB= 1.7436 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 293.56 PRESS = 0.0 - Etot = -15541.1178 EKtot = 3464.9082 EPtot = -19006.0260 - BOND = 19.0563 ANGLE = 20.7162 DIHED = 10.8530 - 1-4 NB = 14.7224 1-4 EEL = -637.8608 VDWAALS = 2736.2207 - EELEC = -21169.7337 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59734.3374 - Density = 0.9937 - DV/DL = -32.9458 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 293.28 PRESS = 0.0 - Etot = -15538.2948 EKtot = 3467.7312 EPtot = -19006.0260 - BOND = 19.0563 ANGLE = 20.7162 DIHED = 10.8530 - 1-4 NB = 14.7224 1-4 EEL = -637.8608 VDWAALS = 2736.2207 - EELEC = -21169.7337 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59734.3374 - Density = 0.9950 - DV/DL = -32.9458 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 143.14 - SC_Etot= 2.9866 SC_EKtot= 2.9866 SC_EPtot = 0.0000 - SC_BOND= 3.4989 SC_ANGLE= 3.0185 SC_DIHED = 3.2956 - SC_14NB= 0.6728 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 299.09 PRESS = 0.0 - Etot = -15387.9383 EKtot = 3530.1089 EPtot = -18918.0472 - BOND = 17.3297 ANGLE = 16.0326 DIHED = 12.5519 - 1-4 NB = 13.5785 1-4 EEL = -636.7480 VDWAALS = 2724.3398 - EELEC = -21065.1317 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59895.3234 - Density = 0.9911 - DV/DL = -29.4019 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 298.99 PRESS = 0.0 - Etot = -15382.8809 EKtot = 3535.1663 EPtot = -18918.0472 - BOND = 17.3297 ANGLE = 16.0326 DIHED = 12.5519 - 1-4 NB = 13.5785 1-4 EEL = -636.7480 VDWAALS = 2724.3398 - EELEC = -21065.1317 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59895.3234 - Density = 0.9923 - DV/DL = -29.4019 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 281.14 - SC_Etot= 5.8662 SC_EKtot= 5.8662 SC_EPtot = 0.0000 - SC_BOND= 1.1364 SC_ANGLE= 5.8066 SC_DIHED = 4.0261 - SC_14NB= 0.5580 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 295.64 PRESS = 0.0 - Etot = -15579.4399 EKtot = 3489.3872 EPtot = -19068.8271 - BOND = 17.0361 ANGLE = 20.7144 DIHED = 15.8836 - 1-4 NB = 14.4155 1-4 EEL = -641.3124 VDWAALS = 2868.7321 - EELEC = -21364.2963 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59514.6558 - Density = 0.9974 - DV/DL = -37.9060 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 295.67 PRESS = 0.0 - Etot = -15572.9428 EKtot = 3495.8843 EPtot = -19068.8271 - BOND = 17.0361 ANGLE = 20.7144 DIHED = 15.8836 - 1-4 NB = 14.4155 1-4 EEL = -641.3124 VDWAALS = 2868.7321 - EELEC = -21364.2963 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59514.6558 - Density = 0.9986 - DV/DL = -37.9060 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 402.32 - SC_Etot= 8.3947 SC_EKtot= 8.3947 SC_EPtot = 0.0000 - SC_BOND= 2.3675 SC_ANGLE= 1.4284 SC_DIHED = 5.6237 - SC_14NB= 0.2419 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 292.65 PRESS = 0.0 - Etot = -15491.3563 EKtot = 3454.0771 EPtot = -18945.4335 - BOND = 18.8306 ANGLE = 21.5813 DIHED = 19.7702 - 1-4 NB = 14.5914 1-4 EEL = -642.0069 VDWAALS = 2888.5477 - EELEC = -21266.7477 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60171.2303 - Density = 0.9865 - DV/DL = -38.7154 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 292.56 PRESS = 0.0 - Etot = -15486.2479 EKtot = 3459.1855 EPtot = -18945.4335 - BOND = 18.8306 ANGLE = 21.5813 DIHED = 19.7702 - 1-4 NB = 14.5914 1-4 EEL = -642.0069 VDWAALS = 2888.5477 - EELEC = -21266.7477 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60171.2303 - Density = 0.9877 - DV/DL = -38.7154 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 306.32 - SC_Etot= 6.3915 SC_EKtot= 6.3915 SC_EPtot = 0.0000 - SC_BOND= 1.5093 SC_ANGLE= 3.1566 SC_DIHED = 5.8863 - SC_14NB= 0.9527 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 300.19 PRESS = 0.0 - Etot = -15474.8836 EKtot = 3543.0774 EPtot = -19017.9610 - BOND = 20.7415 ANGLE = 17.4073 DIHED = 22.5505 - 1-4 NB = 13.4939 1-4 EEL = -634.8272 VDWAALS = 2739.7001 - EELEC = -21197.0272 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60108.9581 - Density = 0.9875 - DV/DL = -25.3090 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 300.00 PRESS = 0.0 - Etot = -15470.8463 EKtot = 3547.1147 EPtot = -19017.9610 - BOND = 20.7415 ANGLE = 17.4073 DIHED = 22.5505 - 1-4 NB = 13.4939 1-4 EEL = -634.8272 VDWAALS = 2739.7001 - EELEC = -21197.0272 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60108.9581 - Density = 0.9888 - DV/DL = -25.3090 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 210.05 - SC_Etot= 4.3828 SC_EKtot= 4.3828 SC_EPtot = 0.0000 - SC_BOND= 3.3847 SC_ANGLE= 2.4526 SC_DIHED = 6.5184 - SC_14NB= 0.6722 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 295.91 PRESS = 0.0 - Etot = -15526.1079 EKtot = 3492.6167 EPtot = -19018.7246 - BOND = 16.7436 ANGLE = 16.7918 DIHED = 12.9099 - 1-4 NB = 17.3589 1-4 EEL = -641.7787 VDWAALS = 2718.9837 - EELEC = -21159.7339 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60253.9689 - Density = 0.9852 - DV/DL = -36.4603 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 295.85 PRESS = 0.0 - Etot = -15520.6845 EKtot = 3498.0400 EPtot = -19018.7246 - BOND = 16.7436 ANGLE = 16.7918 DIHED = 12.9099 - 1-4 NB = 17.3589 1-4 EEL = -641.7787 VDWAALS = 2718.9837 - EELEC = -21159.7339 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60253.9689 - Density = 0.9864 - DV/DL = -36.4603 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 293.49 - SC_Etot= 6.1239 SC_EKtot= 6.1239 SC_EPtot = 0.0000 - SC_BOND= 3.4854 SC_ANGLE= 1.6258 SC_DIHED = 6.6724 - SC_14NB= 0.5065 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 299.30 PRESS = 0.0 - Etot = -15457.9786 EKtot = 3532.5774 EPtot = -18990.5559 - BOND = 24.3822 ANGLE = 21.5996 DIHED = 13.2610 - 1-4 NB = 14.6771 1-4 EEL = -647.5410 VDWAALS = 2834.0682 - EELEC = -21251.0031 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60447.8332 - Density = 0.9820 - DV/DL = -50.3998 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 299.01 PRESS = 0.0 - Etot = -15455.1421 EKtot = 3535.4138 EPtot = -18990.5559 - BOND = 24.3822 ANGLE = 21.5996 DIHED = 13.2610 - 1-4 NB = 14.6771 1-4 EEL = -647.5410 VDWAALS = 2834.0682 - EELEC = -21251.0031 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60447.8332 - Density = 0.9832 - DV/DL = -50.3998 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 195.96 - SC_Etot= 4.0887 SC_EKtot= 4.0887 SC_EPtot = 0.0000 - SC_BOND= 1.7003 SC_ANGLE= 3.0658 SC_DIHED = 5.5814 - SC_14NB= 0.6878 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 302.27 PRESS = 0.0 - Etot = -15421.7393 EKtot = 3567.6362 EPtot = -18989.3755 - BOND = 16.8682 ANGLE = 18.0024 DIHED = 17.8029 - 1-4 NB = 13.6670 1-4 EEL = -633.3780 VDWAALS = 2788.4781 - EELEC = -21210.8162 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60533.1510 - Density = 0.9806 - DV/DL = -30.1417 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 302.17 PRESS = 0.0 - Etot = -15416.5996 EKtot = 3572.7759 EPtot = -18989.3755 - BOND = 16.8682 ANGLE = 18.0024 DIHED = 17.8029 - 1-4 NB = 13.6670 1-4 EEL = -633.3780 VDWAALS = 2788.4781 - EELEC = -21210.8162 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60533.1510 - Density = 0.9818 - DV/DL = -30.1417 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 312.77 - SC_Etot= 6.5261 SC_EKtot= 6.5261 SC_EPtot = 0.0000 - SC_BOND= 2.0754 SC_ANGLE= 4.4884 SC_DIHED = 4.0002 - SC_14NB= 0.3672 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 297.82 PRESS = 0.0 - Etot = -15476.3491 EKtot = 3515.1533 EPtot = -18991.5024 - BOND = 25.6141 ANGLE = 14.9998 DIHED = 16.4930 - 1-4 NB = 18.6978 1-4 EEL = -644.3637 VDWAALS = 2726.8903 - EELEC = -21149.8337 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60102.1254 - Density = 0.9876 - DV/DL = -43.0273 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 297.69 PRESS = 0.0 - Etot = -15471.6399 EKtot = 3519.8625 EPtot = -18991.5024 - BOND = 25.6141 ANGLE = 14.9998 DIHED = 16.4930 - 1-4 NB = 18.6978 1-4 EEL = -644.3637 VDWAALS = 2726.8903 - EELEC = -21149.8337 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60102.1254 - Density = 0.9889 - DV/DL = -43.0273 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 277.82 - SC_Etot= 5.7969 SC_EKtot= 5.7969 SC_EPtot = 0.0000 - SC_BOND= 1.6839 SC_ANGLE= 2.1446 SC_DIHED = 7.8562 - SC_14NB= 0.3968 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 298.75 PRESS = 0.0 - Etot = -15491.1955 EKtot = 3526.0781 EPtot = -19017.2736 - BOND = 24.6109 ANGLE = 15.4126 DIHED = 23.8590 - 1-4 NB = 12.5842 1-4 EEL = -639.5992 VDWAALS = 2742.1369 - EELEC = -21196.2780 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59841.3790 - Density = 0.9920 - DV/DL = -25.0907 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 298.65 PRESS = 0.0 - Etot = -15486.1095 EKtot = 3531.1641 EPtot = -19017.2736 - BOND = 24.6109 ANGLE = 15.4126 DIHED = 23.8590 - 1-4 NB = 12.5842 1-4 EEL = -639.5992 VDWAALS = 2742.1369 - EELEC = -21196.2780 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59841.3790 - Density = 0.9932 - DV/DL = -25.0907 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 262.68 - SC_Etot= 5.4809 SC_EKtot= 5.4809 SC_EPtot = 0.0000 - SC_BOND= 2.3314 SC_ANGLE= 3.9281 SC_DIHED = 4.7332 - SC_14NB= 0.2594 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 301.48 PRESS = 0.0 - Etot = -15457.1344 EKtot = 3558.4026 EPtot = -19015.5370 - BOND = 16.7397 ANGLE = 22.4821 DIHED = 12.8867 - 1-4 NB = 15.8364 1-4 EEL = -643.8172 VDWAALS = 2675.4505 - EELEC = -21115.1153 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59740.0082 - Density = 0.9936 - DV/DL = -45.1401 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 301.51 PRESS = 0.0 - Etot = -15450.5441 EKtot = 3564.9929 EPtot = -19015.5370 - BOND = 16.7397 ANGLE = 22.4821 DIHED = 12.8867 - 1-4 NB = 15.8364 1-4 EEL = -643.8172 VDWAALS = 2675.4505 - EELEC = -21115.1153 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59740.0082 - Density = 0.9949 - DV/DL = -45.1401 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 319.34 - SC_Etot= 6.6631 SC_EKtot= 6.6631 SC_EPtot = 0.0000 - SC_BOND= 4.4730 SC_ANGLE= 1.4696 SC_DIHED = 7.2329 - SC_14NB= 0.8824 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 305.40 PRESS = 0.0 - Etot = -15476.8688 EKtot = 3604.6567 EPtot = -19081.5255 - BOND = 27.8788 ANGLE = 22.3349 DIHED = 20.8617 - 1-4 NB = 15.8977 1-4 EEL = -644.1941 VDWAALS = 2800.1399 - EELEC = -21324.4444 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59888.9161 - Density = 0.9912 - DV/DL = -55.5143 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 305.38 PRESS = 0.0 - Etot = -15470.8043 EKtot = 3610.7212 EPtot = -19081.5255 - BOND = 27.8788 ANGLE = 22.3349 DIHED = 20.8617 - 1-4 NB = 15.8977 1-4 EEL = -644.1941 VDWAALS = 2800.1399 - EELEC = -21324.4444 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59888.9161 - Density = 0.9924 - DV/DL = -55.5143 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 388.74 - SC_Etot= 8.1112 SC_EKtot= 8.1112 SC_EPtot = 0.0000 - SC_BOND= 1.6948 SC_ANGLE= 6.0317 SC_DIHED = 4.9187 - SC_14NB= 1.1583 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 297.73 PRESS = 0.0 - Etot = -15547.5953 EKtot = 3514.0596 EPtot = -19061.6549 - BOND = 27.6807 ANGLE = 17.4038 DIHED = 21.0010 - 1-4 NB = 14.4245 1-4 EEL = -632.0631 VDWAALS = 2801.0559 - EELEC = -21311.1577 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59887.5805 - Density = 0.9912 - DV/DL = -36.0001 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 297.34 PRESS = 0.0 - Etot = -15545.9620 EKtot = 3515.6929 EPtot = -19061.6549 - BOND = 27.6807 ANGLE = 17.4038 DIHED = 21.0010 - 1-4 NB = 14.4245 1-4 EEL = -632.0631 VDWAALS = 2801.0559 - EELEC = -21311.1577 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59887.5805 - Density = 0.9924 - DV/DL = -36.0001 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 88.93 - SC_Etot= 1.8556 SC_EKtot= 1.8556 SC_EPtot = 0.0000 - SC_BOND= 2.3978 SC_ANGLE= 3.8586 SC_DIHED = 3.8850 - SC_14NB= 0.1905 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 301.24 PRESS = 0.0 - Etot = -15491.6400 EKtot = 3555.5437 EPtot = -19047.1837 - BOND = 22.8272 ANGLE = 20.0944 DIHED = 15.5165 - 1-4 NB = 16.4387 1-4 EEL = -646.5249 VDWAALS = 2800.1697 - EELEC = -21275.7052 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59838.8836 - Density = 0.9920 - DV/DL = -25.9675 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 301.16 PRESS = 0.0 - Etot = -15486.3216 EKtot = 3560.8621 EPtot = -19047.1837 - BOND = 22.8272 ANGLE = 20.0944 DIHED = 15.5165 - 1-4 NB = 16.4387 1-4 EEL = -646.5249 VDWAALS = 2800.1697 - EELEC = -21275.7052 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59838.8836 - Density = 0.9932 - DV/DL = -25.9675 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 314.06 - SC_Etot= 6.5529 SC_EKtot= 6.5529 SC_EPtot = 0.0000 - SC_BOND= 4.2288 SC_ANGLE= 5.1394 SC_DIHED = 8.9387 - SC_14NB= 0.7359 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 294.26 PRESS = 0.0 - Etot = -15551.5931 EKtot = 3473.1592 EPtot = -19024.7523 - BOND = 15.2044 ANGLE = 18.8758 DIHED = 15.6837 - 1-4 NB = 14.9692 1-4 EEL = -641.2030 VDWAALS = 2785.0638 - EELEC = -21233.3463 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60032.3164 - Density = 0.9888 - DV/DL = -17.9532 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 294.15 PRESS = 0.0 - Etot = -15546.8029 EKtot = 3477.9495 EPtot = -19024.7523 - BOND = 15.2044 ANGLE = 18.8758 DIHED = 15.6837 - 1-4 NB = 14.9692 1-4 EEL = -641.2030 VDWAALS = 2785.0638 - EELEC = -21233.3463 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60032.3164 - Density = 0.9900 - DV/DL = -17.9532 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 253.78 - SC_Etot= 5.2952 SC_EKtot= 5.2952 SC_EPtot = 0.0000 - SC_BOND= 2.0899 SC_ANGLE= 1.0059 SC_DIHED = 3.9140 - SC_14NB= 0.6527 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 293.96 PRESS = 0.0 - Etot = -15579.0113 EKtot = 3469.6077 EPtot = -19048.6189 - BOND = 22.4516 ANGLE = 17.6719 DIHED = 13.7993 - 1-4 NB = 16.1445 1-4 EEL = -639.3635 VDWAALS = 2864.1025 - EELEC = -21343.4253 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59966.8722 - Density = 0.9899 - DV/DL = -43.4038 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 293.92 PRESS = 0.0 - Etot = -15573.4080 EKtot = 3475.2109 EPtot = -19048.6189 - BOND = 22.4516 ANGLE = 17.6719 DIHED = 13.7993 - 1-4 NB = 16.1445 1-4 EEL = -639.3635 VDWAALS = 2864.1025 - EELEC = -21343.4253 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59966.8722 - Density = 0.9911 - DV/DL = -43.4038 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 294.66 - SC_Etot= 6.1482 SC_EKtot= 6.1482 SC_EPtot = 0.0000 - SC_BOND= 0.7080 SC_ANGLE= 2.2792 SC_DIHED = 6.9683 - SC_14NB= 0.4776 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 304.51 PRESS = 0.0 - Etot = -15521.6709 EKtot = 3594.0942 EPtot = -19115.7651 - BOND = 18.6282 ANGLE = 20.5142 DIHED = 12.8991 - 1-4 NB = 13.3450 1-4 EEL = -636.1775 VDWAALS = 2743.3268 - EELEC = -21288.3010 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59527.3430 - Density = 0.9972 - DV/DL = -37.2959 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 304.53 PRESS = 0.0 - Etot = -15515.0461 EKtot = 3600.7190 EPtot = -19115.7651 - BOND = 18.6282 ANGLE = 20.5142 DIHED = 12.8991 - 1-4 NB = 13.3450 1-4 EEL = -636.1775 VDWAALS = 2743.3268 - EELEC = -21288.3010 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59527.3430 - Density = 0.9984 - DV/DL = -37.2959 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 349.82 - SC_Etot= 7.2992 SC_EKtot= 7.2992 SC_EPtot = 0.0000 - SC_BOND= 4.8060 SC_ANGLE= 2.2137 SC_DIHED = 6.4482 - SC_14NB= 0.3949 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 295.49 PRESS = 0.0 - Etot = -15558.0735 EKtot = 3487.6375 EPtot = -19045.7109 - BOND = 19.0263 ANGLE = 20.3507 DIHED = 16.1141 - 1-4 NB = 15.9513 1-4 EEL = -640.5639 VDWAALS = 2726.9988 - EELEC = -21203.5883 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60223.4269 - Density = 0.9857 - DV/DL = -35.7498 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 295.32 PRESS = 0.0 - Etot = -15553.8537 EKtot = 3491.8572 EPtot = -19045.7109 - BOND = 19.0263 ANGLE = 20.3507 DIHED = 16.1141 - 1-4 NB = 15.9513 1-4 EEL = -640.5639 VDWAALS = 2726.9988 - EELEC = -21203.5883 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60223.4269 - Density = 0.9869 - DV/DL = -35.7498 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 247.64 - SC_Etot= 5.1671 SC_EKtot= 5.1671 SC_EPtot = 0.0000 - SC_BOND= 1.4714 SC_ANGLE= 2.6340 SC_DIHED = 3.5485 - SC_14NB= 0.3513 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 295.34 PRESS = 0.0 - Etot = -15608.8886 EKtot = 3485.8679 EPtot = -19094.7566 - BOND = 21.3319 ANGLE = 21.0040 DIHED = 13.5219 - 1-4 NB = 17.4692 1-4 EEL = -644.8187 VDWAALS = 2875.6947 - EELEC = -21398.9597 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60627.7692 - Density = 0.9791 - DV/DL = -45.0712 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 295.19 PRESS = 0.0 - Etot = -15604.5002 EKtot = 3490.2563 EPtot = -19094.7566 - BOND = 21.3319 ANGLE = 21.0040 DIHED = 13.5219 - 1-4 NB = 17.4692 1-4 EEL = -644.8187 VDWAALS = 2875.6947 - EELEC = -21398.9597 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60627.7692 - Density = 0.9803 - DV/DL = -45.0712 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 237.21 - SC_Etot= 4.9495 SC_EKtot= 4.9495 SC_EPtot = 0.0000 - SC_BOND= 1.7103 SC_ANGLE= 2.2223 SC_DIHED = 5.1121 - SC_14NB= 0.6448 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 298.73 PRESS = 0.0 - Etot = -15482.8396 EKtot = 3525.9399 EPtot = -19008.7796 - BOND = 32.6170 ANGLE = 20.6656 DIHED = 15.0880 - 1-4 NB = 15.3967 1-4 EEL = -643.2847 VDWAALS = 2768.9160 - EELEC = -21218.1782 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60699.1531 - Density = 0.9779 - DV/DL = -42.3524 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 298.77 PRESS = 0.0 - Etot = -15476.1287 EKtot = 3532.6509 EPtot = -19008.7796 - BOND = 32.6170 ANGLE = 20.6656 DIHED = 15.0880 - 1-4 NB = 15.3967 1-4 EEL = -643.2847 VDWAALS = 2768.9160 - EELEC = -21218.1782 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60699.1531 - Density = 0.9791 - DV/DL = -42.3524 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 340.53 - SC_Etot= 7.1053 SC_EKtot= 7.1053 SC_EPtot = 0.0000 - SC_BOND= 1.4692 SC_ANGLE= 4.1861 SC_DIHED = 5.7204 - SC_14NB= 0.5820 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 297.36 PRESS = 0.0 - Etot = -15510.6752 EKtot = 3509.6746 EPtot = -19020.3498 - BOND = 24.4222 ANGLE = 24.9339 DIHED = 16.7947 - 1-4 NB = 15.2061 1-4 EEL = -640.0853 VDWAALS = 2810.2628 - EELEC = -21271.8841 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59791.7492 - Density = 0.9928 - DV/DL = -41.2209 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 297.36 PRESS = 0.0 - Etot = -15504.4340 EKtot = 3515.9158 EPtot = -19020.3498 - BOND = 24.4222 ANGLE = 24.9339 DIHED = 16.7947 - 1-4 NB = 15.2061 1-4 EEL = -640.0853 VDWAALS = 2810.2628 - EELEC = -21271.8841 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59791.7492 - Density = 0.9940 - DV/DL = -41.2209 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 309.79 - SC_Etot= 6.4639 SC_EKtot= 6.4639 SC_EPtot = 0.0000 - SC_BOND= 2.0201 SC_ANGLE= 2.4318 SC_DIHED = 7.6708 - SC_14NB= 0.8931 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 299.98 PRESS = 0.0 - Etot = -15411.5677 EKtot = 3540.6963 EPtot = -18952.2639 - BOND = 16.9488 ANGLE = 22.3056 DIHED = 16.4783 - 1-4 NB = 15.9324 1-4 EEL = -645.9628 VDWAALS = 2695.5156 - EELEC = -21073.4819 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60066.6046 - Density = 0.9882 - DV/DL = -34.1909 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 299.96 PRESS = 0.0 - Etot = -15405.6402 EKtot = 3546.6238 EPtot = -18952.2639 - BOND = 16.9488 ANGLE = 22.3056 DIHED = 16.4783 - 1-4 NB = 15.9324 1-4 EEL = -645.9628 VDWAALS = 2695.5156 - EELEC = -21073.4819 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60066.6046 - Density = 0.9894 - DV/DL = -34.1909 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 294.39 - SC_Etot= 6.1426 SC_EKtot= 6.1426 SC_EPtot = 0.0000 - SC_BOND= 2.1137 SC_ANGLE= 1.8068 SC_DIHED = 5.1528 - SC_14NB= 0.6111 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 298.52 PRESS = 0.0 - Etot = -15479.1379 EKtot = 3523.4536 EPtot = -19002.5915 - BOND = 20.2332 ANGLE = 15.3188 DIHED = 16.4639 - 1-4 NB = 15.7353 1-4 EEL = -637.8096 VDWAALS = 2645.7467 - EELEC = -21078.2799 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60761.3599 - Density = 0.9769 - DV/DL = -24.9445 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 298.65 PRESS = 0.0 - Etot = -15471.4675 EKtot = 3531.1240 EPtot = -19002.5915 - BOND = 20.2332 ANGLE = 15.3188 DIHED = 16.4639 - 1-4 NB = 15.7353 1-4 EEL = -637.8096 VDWAALS = 2645.7467 - EELEC = -21078.2799 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60761.3599 - Density = 0.9781 - DV/DL = -24.9445 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 395.89 - SC_Etot= 8.2605 SC_EKtot= 8.2605 SC_EPtot = 0.0000 - SC_BOND= 1.6789 SC_ANGLE= 4.0309 SC_DIHED = 3.3185 - SC_14NB= 0.1931 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 303.31 PRESS = 0.0 - Etot = -15468.3392 EKtot = 3579.8914 EPtot = -19048.2306 - BOND = 24.2581 ANGLE = 18.2653 DIHED = 13.2192 - 1-4 NB = 16.0942 1-4 EEL = -648.4072 VDWAALS = 2818.0494 - EELEC = -21289.7095 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60245.4162 - Density = 0.9853 - DV/DL = -39.0880 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 303.21 PRESS = 0.0 - Etot = -15463.0846 EKtot = 3585.1460 EPtot = -19048.2306 - BOND = 24.2581 ANGLE = 18.2653 DIHED = 13.2192 - 1-4 NB = 16.0942 1-4 EEL = -648.4072 VDWAALS = 2818.0494 - EELEC = -21289.7095 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60245.4162 - Density = 0.9865 - DV/DL = -39.0880 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 271.89 - SC_Etot= 5.6730 SC_EKtot= 5.6730 SC_EPtot = 0.0000 - SC_BOND= 1.7546 SC_ANGLE= 3.9296 SC_DIHED = 8.8003 - SC_14NB= 0.9713 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 295.14 PRESS = 0.0 - Etot = -15518.8354 EKtot = 3483.5706 EPtot = -19002.4060 - BOND = 22.1275 ANGLE = 14.2536 DIHED = 12.6404 - 1-4 NB = 14.9253 1-4 EEL = -639.2965 VDWAALS = 2800.8633 - EELEC = -21227.9196 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60801.1694 - Density = 0.9763 - DV/DL = -42.3428 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 294.98 PRESS = 0.0 - Etot = -15514.5879 EKtot = 3487.8181 EPtot = -19002.4060 - BOND = 22.1275 ANGLE = 14.2536 DIHED = 12.6404 - 1-4 NB = 14.9253 1-4 EEL = -639.2965 VDWAALS = 2800.8633 - EELEC = -21227.9196 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60801.1694 - Density = 0.9775 - DV/DL = -42.3428 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 215.56 - SC_Etot= 4.4979 SC_EKtot= 4.4979 SC_EPtot = 0.0000 - SC_BOND= 2.0875 SC_ANGLE= 0.9952 SC_DIHED = 6.7891 - SC_14NB= 0.7611 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 304.15 PRESS = 0.0 - Etot = -15410.8119 EKtot = 3589.8848 EPtot = -19000.6966 - BOND = 17.9259 ANGLE = 25.3768 DIHED = 17.0440 - 1-4 NB = 14.2209 1-4 EEL = -636.3829 VDWAALS = 2805.2423 - EELEC = -21244.1236 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60953.3823 - Density = 0.9739 - DV/DL = -32.7793 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 304.04 PRESS = 0.0 - Etot = -15405.7596 EKtot = 3594.9370 EPtot = -19000.6966 - BOND = 17.9259 ANGLE = 25.3768 DIHED = 17.0440 - 1-4 NB = 14.2209 1-4 EEL = -636.3829 VDWAALS = 2805.2423 - EELEC = -21244.1236 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60953.3823 - Density = 0.9751 - DV/DL = -32.7793 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 301.00 - SC_Etot= 6.2804 SC_EKtot= 6.2804 SC_EPtot = 0.0000 - SC_BOND= 2.1328 SC_ANGLE= 2.6305 SC_DIHED = 4.8046 - SC_14NB= 0.3274 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 304.64 PRESS = 0.0 - Etot = -15427.7635 EKtot = 3595.5879 EPtot = -19023.3514 - BOND = 23.6415 ANGLE = 23.7463 DIHED = 14.6703 - 1-4 NB = 16.8285 1-4 EEL = -642.1974 VDWAALS = 2818.4263 - EELEC = -21278.4668 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60684.4241 - Density = 0.9782 - DV/DL = -31.7011 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 304.52 PRESS = 0.0 - Etot = -15422.8094 EKtot = 3600.5420 EPtot = -19023.3514 - BOND = 23.6415 ANGLE = 23.7463 DIHED = 14.6703 - 1-4 NB = 16.8285 1-4 EEL = -642.1974 VDWAALS = 2818.4263 - EELEC = -21278.4668 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60684.4241 - Density = 0.9794 - DV/DL = -31.7011 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 306.21 - SC_Etot= 6.3892 SC_EKtot= 6.3892 SC_EPtot = 0.0000 - SC_BOND= 1.0442 SC_ANGLE= 3.3326 SC_DIHED = 5.3816 - SC_14NB= 0.4264 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 294.91 PRESS = 0.0 - Etot = -15572.6737 EKtot = 3480.8101 EPtot = -19053.4837 - BOND = 21.8014 ANGLE = 21.4811 DIHED = 17.4762 - 1-4 NB = 17.7271 1-4 EEL = -649.4497 VDWAALS = 2816.8985 - EELEC = -21299.4184 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59872.4037 - Density = 0.9914 - DV/DL = -26.5669 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 294.66 PRESS = 0.0 - Etot = -15569.4784 EKtot = 3484.0054 EPtot = -19053.4837 - BOND = 21.8014 ANGLE = 21.4811 DIHED = 17.4762 - 1-4 NB = 17.7271 1-4 EEL = -649.4497 VDWAALS = 2816.8985 - EELEC = -21299.4184 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59872.4037 - Density = 0.9927 - DV/DL = -26.5669 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 172.17 - SC_Etot= 3.5924 SC_EKtot= 3.5924 SC_EPtot = 0.0000 - SC_BOND= 2.1638 SC_ANGLE= 2.7855 SC_DIHED = 6.2340 - SC_14NB= 0.2567 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 298.43 PRESS = 0.0 - Etot = -15536.5064 EKtot = 3522.3984 EPtot = -19058.9049 - BOND = 19.1658 ANGLE = 20.8368 DIHED = 21.9485 - 1-4 NB = 13.4276 1-4 EEL = -641.7042 VDWAALS = 2757.7450 - EELEC = -21250.3244 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60398.5745 - Density = 0.9828 - DV/DL = -32.7206 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 298.32 PRESS = 0.0 - Etot = -15531.6607 EKtot = 3527.2441 EPtot = -19058.9049 - BOND = 19.1658 ANGLE = 20.8368 DIHED = 21.9485 - 1-4 NB = 13.4276 1-4 EEL = -641.7042 VDWAALS = 2757.7450 - EELEC = -21250.3244 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60398.5745 - Density = 0.9840 - DV/DL = -32.7206 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 251.02 - SC_Etot= 5.2376 SC_EKtot= 5.2376 SC_EPtot = 0.0000 - SC_BOND= 2.8728 SC_ANGLE= 2.7934 SC_DIHED = 7.2037 - SC_14NB= 0.6413 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 301.17 PRESS = 0.0 - Etot = -15405.5328 EKtot = 3554.6824 EPtot = -18960.2151 - BOND = 19.5718 ANGLE = 16.7490 DIHED = 22.5852 - 1-4 NB = 15.0460 1-4 EEL = -643.5753 VDWAALS = 2809.8106 - EELEC = -21200.4026 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59837.4790 - Density = 0.9920 - DV/DL = -39.5437 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 300.99 PRESS = 0.0 - Etot = -15401.3250 EKtot = 3558.8901 EPtot = -18960.2151 - BOND = 19.5718 ANGLE = 16.7490 DIHED = 22.5852 - 1-4 NB = 15.0460 1-4 EEL = -643.5753 VDWAALS = 2809.8106 - EELEC = -21200.4026 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59837.4790 - Density = 0.9932 - DV/DL = -39.5437 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 209.59 - SC_Etot= 4.3732 SC_EKtot= 4.3732 SC_EPtot = 0.0000 - SC_BOND= 1.9286 SC_ANGLE= 4.3250 SC_DIHED = 7.2781 - SC_14NB= 0.3741 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 299.46 PRESS = 0.0 - Etot = -15454.5966 EKtot = 3534.4875 EPtot = -18989.0842 - BOND = 16.1021 ANGLE = 18.8097 DIHED = 18.4977 - 1-4 NB = 13.9264 1-4 EEL = -641.2490 VDWAALS = 2719.8588 - EELEC = -21135.0299 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60195.5187 - Density = 0.9861 - DV/DL = -34.0898 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 299.40 PRESS = 0.0 - Etot = -15448.9972 EKtot = 3540.0869 EPtot = -18989.0842 - BOND = 16.1021 ANGLE = 18.8097 DIHED = 18.4977 - 1-4 NB = 13.9264 1-4 EEL = -641.2490 VDWAALS = 2719.8588 - EELEC = -21135.0299 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60195.5187 - Density = 0.9873 - DV/DL = -34.0898 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 279.31 - SC_Etot= 5.8280 SC_EKtot= 5.8280 SC_EPtot = 0.0000 - SC_BOND= 5.8333 SC_ANGLE= 5.1629 SC_DIHED = 6.2272 - SC_14NB= 0.4695 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 295.17 PRESS = 0.0 - Etot = -15566.3386 EKtot = 3483.9238 EPtot = -19050.2624 - BOND = 18.6476 ANGLE = 17.1652 DIHED = 22.6479 - 1-4 NB = 16.0490 1-4 EEL = -647.7886 VDWAALS = 2747.7498 - EELEC = -21224.7334 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60004.2547 - Density = 0.9893 - DV/DL = -37.3017 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 295.13 PRESS = 0.0 - Etot = -15560.7292 EKtot = 3489.5332 EPtot = -19050.2624 - BOND = 18.6476 ANGLE = 17.1652 DIHED = 22.6479 - 1-4 NB = 16.0490 1-4 EEL = -647.7886 VDWAALS = 2747.7498 - EELEC = -21224.7334 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60004.2547 - Density = 0.9905 - DV/DL = -37.3017 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 277.93 - SC_Etot= 5.7991 SC_EKtot= 5.7991 SC_EPtot = 0.0000 - SC_BOND= 4.2640 SC_ANGLE= 3.5261 SC_DIHED = 7.0378 - SC_14NB= 1.4478 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 298.12 PRESS = 0.0 - Etot = -15512.7298 EKtot = 3518.7305 EPtot = -19031.4603 - BOND = 17.2242 ANGLE = 23.5069 DIHED = 21.7370 - 1-4 NB = 13.2245 1-4 EEL = -637.4857 VDWAALS = 2796.4055 - EELEC = -21266.0726 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.5693 - Density = 0.9895 - DV/DL = -41.8761 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 298.11 PRESS = 0.0 - Etot = -15506.7152 EKtot = 3524.7451 EPtot = -19031.4603 - BOND = 17.2242 ANGLE = 23.5069 DIHED = 21.7370 - 1-4 NB = 13.2245 1-4 EEL = -637.4857 VDWAALS = 2796.4055 - EELEC = -21266.0726 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.5693 - Density = 0.9907 - DV/DL = -41.8761 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 308.36 - SC_Etot= 6.4342 SC_EKtot= 6.4342 SC_EPtot = 0.0000 - SC_BOND= 1.3586 SC_ANGLE= 2.5274 SC_DIHED = 5.3355 - SC_14NB= 0.8872 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 300.74 PRESS = 0.0 - Etot = -15388.8115 EKtot = 3549.6162 EPtot = -18938.4277 - BOND = 17.8740 ANGLE = 18.2940 DIHED = 19.2032 - 1-4 NB = 16.0871 1-4 EEL = -643.1546 VDWAALS = 2703.3488 - EELEC = -21070.0802 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59794.1762 - Density = 0.9927 - DV/DL = -30.0479 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 300.51 PRESS = 0.0 - Etot = -15385.2144 EKtot = 3553.2134 EPtot = -18938.4277 - BOND = 17.8740 ANGLE = 18.2940 DIHED = 19.2032 - 1-4 NB = 16.0871 1-4 EEL = -643.1546 VDWAALS = 2703.3488 - EELEC = -21070.0802 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59794.1762 - Density = 0.9940 - DV/DL = -30.0479 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 206.96 - SC_Etot= 4.3182 SC_EKtot= 4.3182 SC_EPtot = 0.0000 - SC_BOND= 7.2602 SC_ANGLE= 3.4627 SC_DIHED = 6.9869 - SC_14NB= 1.1068 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 302.47 PRESS = 0.0 - Etot = -15289.7868 EKtot = 3570.0020 EPtot = -18859.7888 - BOND = 24.7901 ANGLE = 25.0199 DIHED = 16.1406 - 1-4 NB = 17.6723 1-4 EEL = -648.5484 VDWAALS = 2755.5132 - EELEC = -21050.3765 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60249.5368 - Density = 0.9852 - DV/DL = -32.7234 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 302.43 PRESS = 0.0 - Etot = -15283.9594 EKtot = 3575.8293 EPtot = -18859.7888 - BOND = 24.7901 ANGLE = 25.0199 DIHED = 16.1406 - 1-4 NB = 17.6723 1-4 EEL = -648.5484 VDWAALS = 2755.5132 - EELEC = -21050.3765 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60249.5368 - Density = 0.9864 - DV/DL = -32.7234 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 316.38 - SC_Etot= 6.6014 SC_EKtot= 6.6014 SC_EPtot = 0.0000 - SC_BOND= 5.2350 SC_ANGLE= 3.2693 SC_DIHED = 8.8940 - SC_14NB= 0.4584 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 301.31 PRESS = 0.0 - Etot = -15442.2222 EKtot = 3556.3413 EPtot = -18998.5635 - BOND = 23.8757 ANGLE = 25.5243 DIHED = 13.4832 - 1-4 NB = 15.9192 1-4 EEL = -643.1014 VDWAALS = 2752.1387 - EELEC = -21186.4031 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60090.3848 - Density = 0.9878 - DV/DL = -36.0451 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 301.35 PRESS = 0.0 - Etot = -15435.4976 EKtot = 3563.0659 EPtot = -18998.5635 - BOND = 23.8757 ANGLE = 25.5243 DIHED = 13.4832 - 1-4 NB = 15.9192 1-4 EEL = -643.1014 VDWAALS = 2752.1387 - EELEC = -21186.4031 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60090.3848 - Density = 0.9891 - DV/DL = -36.0451 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 336.90 - SC_Etot= 7.0296 SC_EKtot= 7.0296 SC_EPtot = 0.0000 - SC_BOND= 1.7182 SC_ANGLE= 6.2535 SC_DIHED = 5.2506 - SC_14NB= 0.3785 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 295.07 PRESS = 0.0 - Etot = -15486.7472 EKtot = 3482.6565 EPtot = -18969.4037 - BOND = 22.6952 ANGLE = 18.2122 DIHED = 20.6395 - 1-4 NB = 16.2106 1-4 EEL = -646.1504 VDWAALS = 2775.1691 - EELEC = -21176.1800 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59756.1695 - Density = 0.9934 - DV/DL = -24.2849 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 295.03 PRESS = 0.0 - Etot = -15481.0289 EKtot = 3488.3748 EPtot = -18969.4037 - BOND = 22.6952 ANGLE = 18.2122 DIHED = 20.6395 - 1-4 NB = 16.2106 1-4 EEL = -646.1504 VDWAALS = 2775.1691 - EELEC = -21176.1800 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59756.1695 - Density = 0.9946 - DV/DL = -24.2849 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 312.98 - SC_Etot= 6.5304 SC_EKtot= 6.5304 SC_EPtot = 0.0000 - SC_BOND= 6.3442 SC_ANGLE= 2.2383 SC_DIHED = 5.3108 - SC_14NB= 0.5627 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 298.38 PRESS = 0.0 - Etot = -15489.5096 EKtot = 3521.7749 EPtot = -19011.2845 - BOND = 21.1773 ANGLE = 23.3465 DIHED = 20.0984 - 1-4 NB = 16.2837 1-4 EEL = -639.3740 VDWAALS = 2789.6420 - EELEC = -21242.4583 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59572.1798 - Density = 0.9964 - DV/DL = -42.7501 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 298.29 PRESS = 0.0 - Etot = -15484.3863 EKtot = 3526.8982 EPtot = -19011.2845 - BOND = 21.1773 ANGLE = 23.3465 DIHED = 20.0984 - 1-4 NB = 16.2837 1-4 EEL = -639.3740 VDWAALS = 2789.6420 - EELEC = -21242.4583 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59572.1798 - Density = 0.9977 - DV/DL = -42.7501 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 266.50 - SC_Etot= 5.5606 SC_EKtot= 5.5606 SC_EPtot = 0.0000 - SC_BOND= 3.0917 SC_ANGLE= 2.5162 SC_DIHED = 6.1424 - SC_14NB= 0.6104 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 295.45 PRESS = 0.0 - Etot = -15483.3201 EKtot = 3487.1389 EPtot = -18970.4590 - BOND = 20.4753 ANGLE = 17.2424 DIHED = 19.4558 - 1-4 NB = 14.7019 1-4 EEL = -638.7730 VDWAALS = 2821.0555 - EELEC = -21224.6170 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60030.0262 - Density = 0.9888 - DV/DL = -34.2844 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 295.58 PRESS = 0.0 - Etot = -15475.6382 EKtot = 3494.8208 EPtot = -18970.4590 - BOND = 20.4753 ANGLE = 17.2424 DIHED = 19.4558 - 1-4 NB = 14.7019 1-4 EEL = -638.7730 VDWAALS = 2821.0555 - EELEC = -21224.6170 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60030.0262 - Density = 0.9901 - DV/DL = -34.2844 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 409.73 - SC_Etot= 8.5492 SC_EKtot= 8.5492 SC_EPtot = 0.0000 - SC_BOND= 4.2273 SC_ANGLE= 3.6283 SC_DIHED = 7.6375 - SC_14NB= 1.4445 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 298.33 PRESS = 0.0 - Etot = -15527.6193 EKtot = 3521.2007 EPtot = -19048.8199 - BOND = 16.4657 ANGLE = 18.4985 DIHED = 14.2708 - 1-4 NB = 13.8982 1-4 EEL = -634.8039 VDWAALS = 2824.9510 - EELEC = -21302.1002 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59460.3771 - Density = 0.9983 - DV/DL = -34.3060 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 298.05 PRESS = 0.0 - Etot = -15524.7726 EKtot = 3524.0474 EPtot = -19048.8199 - BOND = 16.4657 ANGLE = 18.4985 DIHED = 14.2708 - 1-4 NB = 13.8982 1-4 EEL = -634.8039 VDWAALS = 2824.9510 - EELEC = -21302.1002 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59460.3771 - Density = 0.9995 - DV/DL = -34.3060 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 188.78 - SC_Etot= 3.9391 SC_EKtot= 3.9391 SC_EPtot = 0.0000 - SC_BOND= 2.3706 SC_ANGLE= 4.4752 SC_DIHED = 3.9573 - SC_14NB= 0.3294 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 294.06 PRESS = 0.0 - Etot = -15610.1711 EKtot = 3470.7825 EPtot = -19080.9536 - BOND = 20.5294 ANGLE = 19.0969 DIHED = 19.4659 - 1-4 NB = 17.8269 1-4 EEL = -644.7224 VDWAALS = 2847.8351 - EELEC = -21360.9855 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59598.1389 - Density = 0.9960 - DV/DL = -38.1487 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 293.89 PRESS = 0.0 - Etot = -15606.1008 EKtot = 3474.8528 EPtot = -19080.9536 - BOND = 20.5294 ANGLE = 19.0969 DIHED = 19.4659 - 1-4 NB = 17.8269 1-4 EEL = -644.7224 VDWAALS = 2847.8351 - EELEC = -21360.9855 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59598.1389 - Density = 0.9972 - DV/DL = -38.1487 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 221.43 - SC_Etot= 4.6202 SC_EKtot= 4.6202 SC_EPtot = 0.0000 - SC_BOND= 1.0562 SC_ANGLE= 1.4037 SC_DIHED = 6.3775 - SC_14NB= 1.3313 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 292.98 PRESS = 0.0 - Etot = -15595.7922 EKtot = 3458.0332 EPtot = -19053.8254 - BOND = 22.6032 ANGLE = 17.9622 DIHED = 19.8014 - 1-4 NB = 14.7956 1-4 EEL = -640.0875 VDWAALS = 2788.6518 - EELEC = -21277.5520 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60000.4106 - Density = 0.9893 - DV/DL = -32.3170 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 293.15 PRESS = 0.0 - Etot = -15587.7282 EKtot = 3466.0972 EPtot = -19053.8254 - BOND = 22.6032 ANGLE = 17.9622 DIHED = 19.8014 - 1-4 NB = 14.7956 1-4 EEL = -640.0875 VDWAALS = 2788.6518 - EELEC = -21277.5520 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60000.4106 - Density = 0.9905 - DV/DL = -32.3170 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 459.99 - SC_Etot= 9.5980 SC_EKtot= 9.5980 SC_EPtot = 0.0000 - SC_BOND= 5.7520 SC_ANGLE= 3.5968 SC_DIHED = 4.6141 - SC_14NB= 0.3822 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 297.32 PRESS = 0.0 - Etot = -15559.3049 EKtot = 3509.2102 EPtot = -19068.5151 - BOND = 20.4938 ANGLE = 20.6833 DIHED = 17.3226 - 1-4 NB = 14.9593 1-4 EEL = -640.3444 VDWAALS = 2801.0545 - EELEC = -21302.6844 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60077.7126 - Density = 0.9881 - DV/DL = -36.1273 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.38 PRESS = 0.0 - Etot = 399.2814 EKtot = 122.4755 EPtot = 286.4328 - BOND = 4.0856 ANGLE = 3.6935 DIHED = 3.5689 - 1-4 NB = 1.3993 1-4 EEL = 4.3468 VDWAALS = 138.8358 - EELEC = 412.5505 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 353.2944 - Density = 0.0058 - DV/DL = 7.6703 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 297.26 PRESS = 0.0 - Etot = -15553.8319 EKtot = 3514.6832 EPtot = -19068.5151 - BOND = 20.4938 ANGLE = 20.6833 DIHED = 17.3226 - 1-4 NB = 14.9593 1-4 EEL = -640.3444 VDWAALS = 2801.0545 - EELEC = -21302.6844 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60077.7126 - Density = 0.9893 - DV/DL = -36.1273 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 297.72 - SC_Etot= 18.3729 SC_EKtot= 6.2121 SC_EPtot = 12.1608 - SC_BOND= 2.7059 SC_ANGLE= 3.3794 SC_DIHED = 5.5898 - SC_14NB= 0.6110 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.37 PRESS = 0.0 - Etot = 399.4327 EKtot = 122.6341 EPtot = 286.4328 - BOND = 4.0856 ANGLE = 3.6935 DIHED = 3.5689 - 1-4 NB = 1.3993 1-4 EEL = 4.3468 VDWAALS = 138.8358 - EELEC = 412.5505 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 353.2944 - Density = 0.0058 - DV/DL = 7.6703 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 94.31 - SC_Etot= 3.4408 SC_EKtot= 1.9677 SC_EPtot = 2.7829 - SC_BOND= 1.4887 SC_ANGLE= 1.4862 SC_DIHED = 1.6259 - SC_14NB= 0.2851 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.37 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -35.7662 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3358 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -35.7662 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 300.97 PRESS = 0.0 - Etot = -15467.9772 EKtot = 3552.3667 EPtot = -19020.3439 - BOND = 16.7688 ANGLE = 19.6545 DIHED = 16.9762 - 1-4 NB = 15.6647 1-4 EEL = -632.7198 VDWAALS = 2867.9588 - EELEC = -21324.6471 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59595.5820 - Density = 0.9960 - DV/DL = -39.3630 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 301.12 PRESS = 0.0 - Etot = -15459.9347 EKtot = 3560.4092 EPtot = -19020.3439 - BOND = 16.7688 ANGLE = 19.6545 DIHED = 16.9762 - 1-4 NB = 15.6647 1-4 EEL = -632.7198 VDWAALS = 2867.9588 - EELEC = -21324.6471 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59595.5820 - Density = 0.9973 - DV/DL = -39.3630 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 403.65 - SC_Etot= 8.4223 SC_EKtot= 8.4223 SC_EPtot = 0.0000 - SC_BOND= 3.0213 SC_ANGLE= 3.2168 SC_DIHED = 3.9020 - SC_14NB= 0.7701 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 299.13 PRESS = 0.0 - Etot = -15485.9668 EKtot = 3530.6475 EPtot = -19016.6142 - BOND = 27.1509 ANGLE = 21.4033 DIHED = 21.4090 - 1-4 NB = 16.9776 1-4 EEL = -644.2788 VDWAALS = 2774.3641 - EELEC = -21233.6403 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59712.2295 - Density = 0.9941 - DV/DL = -34.5860 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 299.24 PRESS = 0.0 - Etot = -15478.5131 EKtot = 3538.1011 EPtot = -19016.6142 - BOND = 27.1509 ANGLE = 21.4033 DIHED = 21.4090 - 1-4 NB = 16.9776 1-4 EEL = -644.2788 VDWAALS = 2774.3641 - EELEC = -21233.6403 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59712.2295 - Density = 0.9953 - DV/DL = -34.5860 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 366.35 - SC_Etot= 7.6441 SC_EKtot= 7.6441 SC_EPtot = 0.0000 - SC_BOND= 2.0207 SC_ANGLE= 4.2667 SC_DIHED = 4.5248 - SC_14NB= 0.3283 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 297.85 PRESS = 0.0 - Etot = -15511.1886 EKtot = 3515.4644 EPtot = -19026.6530 - BOND = 21.4442 ANGLE = 20.2427 DIHED = 17.6475 - 1-4 NB = 15.6358 1-4 EEL = -640.8943 VDWAALS = 2685.3067 - EELEC = -21146.0355 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60579.6873 - Density = 0.9799 - DV/DL = -37.8776 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 297.65 PRESS = 0.0 - Etot = -15507.3258 EKtot = 3519.3271 EPtot = -19026.6530 - BOND = 21.4442 ANGLE = 20.2427 DIHED = 17.6475 - 1-4 NB = 15.6358 1-4 EEL = -640.8943 VDWAALS = 2685.3067 - EELEC = -21146.0355 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60579.6873 - Density = 0.9811 - DV/DL = -37.8776 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 281.31 - SC_Etot= 5.8697 SC_EKtot= 5.8697 SC_EPtot = 0.0000 - SC_BOND= 1.4331 SC_ANGLE= 5.6610 SC_DIHED = 3.9854 - SC_14NB= 0.2231 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 298.35 PRESS = 0.0 - Etot = -15548.2643 EKtot = 3521.4121 EPtot = -19069.6764 - BOND = 15.1305 ANGLE = 19.9815 DIHED = 17.7637 - 1-4 NB = 14.6341 1-4 EEL = -644.3179 VDWAALS = 2882.8649 - EELEC = -21375.7333 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60478.1933 - Density = 0.9815 - DV/DL = -40.4753 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 298.25 PRESS = 0.0 - Etot = -15543.2673 EKtot = 3526.4092 EPtot = -19069.6764 - BOND = 15.1305 ANGLE = 19.9815 DIHED = 17.7637 - 1-4 NB = 14.6341 1-4 EEL = -644.3179 VDWAALS = 2882.8649 - EELEC = -21375.7333 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60478.1933 - Density = 0.9827 - DV/DL = -40.4753 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 264.63 - SC_Etot= 5.5217 SC_EKtot= 5.5217 SC_EPtot = 0.0000 - SC_BOND= 1.8803 SC_ANGLE= 3.9919 SC_DIHED = 4.9327 - SC_14NB= 0.6911 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 308.83 PRESS = 0.0 - Etot = -15443.3978 EKtot = 3645.1033 EPtot = -19088.5011 - BOND = 25.4579 ANGLE = 17.2738 DIHED = 15.4434 - 1-4 NB = 16.8545 1-4 EEL = -643.8202 VDWAALS = 2774.4570 - EELEC = -21294.1676 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59917.1213 - Density = 0.9907 - DV/DL = -42.0632 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 308.73 PRESS = 0.0 - Etot = -15438.1239 EKtot = 3650.3772 EPtot = -19088.5011 - BOND = 25.4579 ANGLE = 17.2738 DIHED = 15.4434 - 1-4 NB = 16.8545 1-4 EEL = -643.8202 VDWAALS = 2774.4570 - EELEC = -21294.1676 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59917.1213 - Density = 0.9919 - DV/DL = -42.0632 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 271.08 - SC_Etot= 5.6562 SC_EKtot= 5.6562 SC_EPtot = 0.0000 - SC_BOND= 2.3359 SC_ANGLE= 2.9594 SC_DIHED = 4.0582 - SC_14NB= 0.2632 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 295.93 PRESS = 0.0 - Etot = -15549.8545 EKtot = 3492.8870 EPtot = -19042.7415 - BOND = 17.5570 ANGLE = 20.6742 DIHED = 16.6876 - 1-4 NB = 15.9584 1-4 EEL = -641.7391 VDWAALS = 2799.1326 - EELEC = -21271.0122 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60042.3165 - Density = 0.9886 - DV/DL = -34.9074 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 295.78 PRESS = 0.0 - Etot = -15545.4947 EKtot = 3497.2468 EPtot = -19042.7415 - BOND = 17.5570 ANGLE = 20.6742 DIHED = 16.6876 - 1-4 NB = 15.9584 1-4 EEL = -641.7391 VDWAALS = 2799.1326 - EELEC = -21271.0122 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60042.3165 - Density = 0.9898 - DV/DL = -34.9074 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 264.98 - SC_Etot= 5.5290 SC_EKtot= 5.5290 SC_EPtot = 0.0000 - SC_BOND= 2.4826 SC_ANGLE= 1.9454 SC_DIHED = 4.6236 - SC_14NB= 0.8810 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 293.25 PRESS = 0.0 - Etot = -15562.4097 EKtot = 3461.1899 EPtot = -19023.5996 - BOND = 25.6457 ANGLE = 21.0622 DIHED = 18.5495 - 1-4 NB = 17.4178 1-4 EEL = -645.4274 VDWAALS = 2828.4188 - EELEC = -21289.2663 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60124.3984 - Density = 0.9873 - DV/DL = -29.0105 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 293.09 PRESS = 0.0 - Etot = -15558.1489 EKtot = 3465.4507 EPtot = -19023.5996 - BOND = 25.6457 ANGLE = 21.0622 DIHED = 18.5495 - 1-4 NB = 17.4178 1-4 EEL = -645.4274 VDWAALS = 2828.4188 - EELEC = -21289.2663 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60124.3984 - Density = 0.9885 - DV/DL = -29.0105 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 244.10 - SC_Etot= 5.0933 SC_EKtot= 5.0933 SC_EPtot = 0.0000 - SC_BOND= 5.3550 SC_ANGLE= 3.9141 SC_DIHED = 4.6989 - SC_14NB= 0.3552 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 300.58 PRESS = 0.0 - Etot = -15395.9031 EKtot = 3547.7090 EPtot = -18943.6121 - BOND = 23.3148 ANGLE = 19.3867 DIHED = 19.6458 - 1-4 NB = 13.8154 1-4 EEL = -642.9599 VDWAALS = 2749.2126 - EELEC = -21126.0276 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59848.3847 - Density = 0.9918 - DV/DL = -22.1821 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 300.41 PRESS = 0.0 - Etot = -15391.6378 EKtot = 3551.9744 EPtot = -18943.6121 - BOND = 23.3148 ANGLE = 19.3867 DIHED = 19.6458 - 1-4 NB = 13.8154 1-4 EEL = -642.9599 VDWAALS = 2749.2126 - EELEC = -21126.0276 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59848.3847 - Density = 0.9931 - DV/DL = -22.1821 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 220.27 - SC_Etot= 4.5961 SC_EKtot= 4.5961 SC_EPtot = 0.0000 - SC_BOND= 1.4636 SC_ANGLE= 1.9167 SC_DIHED = 3.2371 - SC_14NB= 0.3818 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 291.48 PRESS = 0.0 - Etot = -15510.4858 EKtot = 3440.3242 EPtot = -18950.8100 - BOND = 18.3881 ANGLE = 16.9956 DIHED = 15.8771 - 1-4 NB = 15.9427 1-4 EEL = -643.3661 VDWAALS = 2824.6831 - EELEC = -21199.3305 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59902.2891 - Density = 0.9909 - DV/DL = -23.9586 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 291.37 PRESS = 0.0 - Etot = -15505.7056 EKtot = 3445.1045 EPtot = -18950.8100 - BOND = 18.3881 ANGLE = 16.9956 DIHED = 15.8771 - 1-4 NB = 15.9427 1-4 EEL = -643.3661 VDWAALS = 2824.6831 - EELEC = -21199.3305 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59902.2891 - Density = 0.9922 - DV/DL = -23.9586 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 246.65 - SC_Etot= 5.1465 SC_EKtot= 5.1465 SC_EPtot = 0.0000 - SC_BOND= 4.1228 SC_ANGLE= 3.0520 SC_DIHED = 4.1104 - SC_14NB= 0.6105 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 295.11 PRESS = 0.0 - Etot = -15626.8158 EKtot = 3483.1743 EPtot = -19109.9902 - BOND = 15.9642 ANGLE = 20.9360 DIHED = 14.0128 - 1-4 NB = 14.8716 1-4 EEL = -634.2854 VDWAALS = 2752.9452 - EELEC = -21294.4346 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60046.8876 - Density = 0.9886 - DV/DL = -38.0418 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 295.18 PRESS = 0.0 - Etot = -15619.8190 EKtot = 3490.1711 EPtot = -19109.9902 - BOND = 15.9642 ANGLE = 20.9360 DIHED = 14.0128 - 1-4 NB = 14.8716 1-4 EEL = -634.2854 VDWAALS = 2752.9452 - EELEC = -21294.4346 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60046.8876 - Density = 0.9898 - DV/DL = -38.0418 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 387.45 - SC_Etot= 8.0843 SC_EKtot= 8.0843 SC_EPtot = 0.0000 - SC_BOND= 2.6583 SC_ANGLE= 3.5364 SC_DIHED = 4.9312 - SC_14NB= 0.3418 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 302.22 PRESS = 0.0 - Etot = -15479.2952 EKtot = 3567.1094 EPtot = -19046.4046 - BOND = 22.4678 ANGLE = 17.1523 DIHED = 16.3597 - 1-4 NB = 15.8823 1-4 EEL = -643.7806 VDWAALS = 2751.0379 - EELEC = -21225.5240 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59535.2589 - Density = 0.9971 - DV/DL = -34.4968 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 302.31 PRESS = 0.0 - Etot = -15471.9861 EKtot = 3574.4185 EPtot = -19046.4046 - BOND = 22.4678 ANGLE = 17.1523 DIHED = 16.3597 - 1-4 NB = 15.8823 1-4 EEL = -643.7806 VDWAALS = 2751.0379 - EELEC = -21225.5240 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59535.2589 - Density = 0.9983 - DV/DL = -34.4968 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 421.60 - SC_Etot= 8.7969 SC_EKtot= 8.7969 SC_EPtot = 0.0000 - SC_BOND= 1.8366 SC_ANGLE= 1.8732 SC_DIHED = 3.7802 - SC_14NB= 0.5931 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 298.26 PRESS = 0.0 - Etot = -15513.2027 EKtot = 3520.3926 EPtot = -19033.5953 - BOND = 19.0506 ANGLE = 17.9338 DIHED = 13.9369 - 1-4 NB = 17.7631 1-4 EEL = -643.0625 VDWAALS = 2761.9249 - EELEC = -21221.1421 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60576.3193 - Density = 0.9799 - DV/DL = -44.4482 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 298.66 PRESS = 0.0 - Etot = -15502.3116 EKtot = 3531.2837 EPtot = -19033.5953 - BOND = 19.0506 ANGLE = 17.9338 DIHED = 13.9369 - 1-4 NB = 17.7631 1-4 EEL = -643.0625 VDWAALS = 2761.9249 - EELEC = -21221.1421 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60576.3193 - Density = 0.9811 - DV/DL = -44.4482 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 539.44 - SC_Etot= 11.2556 SC_EKtot= 11.2556 SC_EPtot = 0.0000 - SC_BOND= 3.0421 SC_ANGLE= 3.2736 SC_DIHED = 4.4135 - SC_14NB= 0.5317 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 297.19 PRESS = 0.0 - Etot = -15504.2356 EKtot = 3507.7388 EPtot = -19011.9744 - BOND = 24.3306 ANGLE = 21.6242 DIHED = 9.2808 - 1-4 NB = 14.2060 1-4 EEL = -639.8403 VDWAALS = 2795.8929 - EELEC = -21237.4685 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60329.2785 - Density = 0.9839 - DV/DL = -38.4184 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 297.26 PRESS = 0.0 - Etot = -15497.2849 EKtot = 3514.6895 EPtot = -19011.9744 - BOND = 24.3306 ANGLE = 21.6242 DIHED = 9.2808 - 1-4 NB = 14.2060 1-4 EEL = -639.8403 VDWAALS = 2795.8929 - EELEC = -21237.4685 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60329.2785 - Density = 0.9851 - DV/DL = -38.4184 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 353.07 - SC_Etot= 7.3670 SC_EKtot= 7.3670 SC_EPtot = 0.0000 - SC_BOND= 1.9564 SC_ANGLE= 1.5495 SC_DIHED = 4.4117 - SC_14NB= 0.4830 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 297.58 PRESS = 0.0 - Etot = -15456.7715 EKtot = 3512.3643 EPtot = -18969.1358 - BOND = 16.1451 ANGLE = 20.5169 DIHED = 21.5571 - 1-4 NB = 13.6279 1-4 EEL = -637.7562 VDWAALS = 2656.9535 - EELEC = -21060.1800 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60481.0128 - Density = 0.9815 - DV/DL = -40.8507 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 297.41 PRESS = 0.0 - Etot = -15452.6719 EKtot = 3516.4639 EPtot = -18969.1358 - BOND = 16.1451 ANGLE = 20.5169 DIHED = 21.5571 - 1-4 NB = 13.6279 1-4 EEL = -637.7562 VDWAALS = 2656.9535 - EELEC = -21060.1800 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60481.0128 - Density = 0.9827 - DV/DL = -40.8507 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 213.26 - SC_Etot= 4.4498 SC_EKtot= 4.4498 SC_EPtot = 0.0000 - SC_BOND= 1.0563 SC_ANGLE= 2.3382 SC_DIHED = 7.6932 - SC_14NB= 0.6703 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 295.44 PRESS = 0.0 - Etot = -15539.5375 EKtot = 3487.0908 EPtot = -19026.6283 - BOND = 19.6405 ANGLE = 24.0261 DIHED = 13.9253 - 1-4 NB = 13.5407 1-4 EEL = -637.0965 VDWAALS = 2711.7519 - EELEC = -21172.4164 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60113.8900 - Density = 0.9875 - DV/DL = -48.3881 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 295.28 PRESS = 0.0 - Etot = -15535.2504 EKtot = 3491.3779 EPtot = -19026.6283 - BOND = 19.6405 ANGLE = 24.0261 DIHED = 13.9253 - 1-4 NB = 13.5407 1-4 EEL = -637.0965 VDWAALS = 2711.7519 - EELEC = -21172.4164 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60113.8900 - Density = 0.9887 - DV/DL = -48.3881 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 212.93 - SC_Etot= 4.4429 SC_EKtot= 4.4429 SC_EPtot = 0.0000 - SC_BOND= 2.4369 SC_ANGLE= 1.8762 SC_DIHED = 5.8720 - SC_14NB= 0.8383 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 305.31 PRESS = 0.0 - Etot = -15336.8830 EKtot = 3603.5393 EPtot = -18940.4223 - BOND = 14.7355 ANGLE = 18.5241 DIHED = 15.6850 - 1-4 NB = 12.9790 1-4 EEL = -631.6186 VDWAALS = 2638.8052 - EELEC = -21009.5324 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60095.4358 - Density = 0.9878 - DV/DL = -26.2628 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 305.08 PRESS = 0.0 - Etot = -15333.2082 EKtot = 3607.2141 EPtot = -18940.4223 - BOND = 14.7355 ANGLE = 18.5241 DIHED = 15.6850 - 1-4 NB = 12.9790 1-4 EEL = -631.6186 VDWAALS = 2638.8052 - EELEC = -21009.5324 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60095.4358 - Density = 0.9890 - DV/DL = -26.2628 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 204.27 - SC_Etot= 4.2621 SC_EKtot= 4.2621 SC_EPtot = 0.0000 - SC_BOND= 4.4892 SC_ANGLE= 2.4140 SC_DIHED = 5.9451 - SC_14NB= 1.0767 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 296.69 PRESS = 0.0 - Etot = -15489.1054 EKtot = 3501.8562 EPtot = -18990.9616 - BOND = 21.3145 ANGLE = 21.7474 DIHED = 18.4119 - 1-4 NB = 14.6609 1-4 EEL = -641.3122 VDWAALS = 2755.5356 - EELEC = -21181.3197 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60048.2470 - Density = 0.9885 - DV/DL = -24.2240 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 296.61 PRESS = 0.0 - Etot = -15483.8696 EKtot = 3507.0920 EPtot = -18990.9616 - BOND = 21.3145 ANGLE = 21.7474 DIHED = 18.4119 - 1-4 NB = 14.6609 1-4 EEL = -641.3122 VDWAALS = 2755.5356 - EELEC = -21181.3197 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60048.2470 - Density = 0.9898 - DV/DL = -24.2240 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 272.04 - SC_Etot= 5.6763 SC_EKtot= 5.6763 SC_EPtot = 0.0000 - SC_BOND= 3.2991 SC_ANGLE= 2.2458 SC_DIHED = 4.8744 - SC_14NB= 0.3929 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 300.25 PRESS = 0.0 - Etot = -15464.1930 EKtot = 3543.8062 EPtot = -19007.9992 - BOND = 18.5582 ANGLE = 25.2267 DIHED = 17.7399 - 1-4 NB = 13.7741 1-4 EEL = -637.3190 VDWAALS = 2667.7779 - EELEC = -21113.7570 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60659.7125 - Density = 0.9786 - DV/DL = -37.6206 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 299.98 PRESS = 0.0 - Etot = -15461.1222 EKtot = 3546.8770 EPtot = -19007.9992 - BOND = 18.5582 ANGLE = 25.2267 DIHED = 17.7399 - 1-4 NB = 13.7741 1-4 EEL = -637.3190 VDWAALS = 2667.7779 - EELEC = -21113.7570 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60659.7125 - Density = 0.9798 - DV/DL = -37.6206 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 204.15 - SC_Etot= 4.2596 SC_EKtot= 4.2596 SC_EPtot = 0.0000 - SC_BOND= 3.6259 SC_ANGLE= 1.5163 SC_DIHED = 7.3915 - SC_14NB= 0.4838 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 300.14 PRESS = 0.0 - Etot = -15447.9554 EKtot = 3542.5776 EPtot = -18990.5330 - BOND = 18.6795 ANGLE = 19.0454 DIHED = 19.2493 - 1-4 NB = 13.7852 1-4 EEL = -633.8720 VDWAALS = 2798.8625 - EELEC = -21226.2830 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60460.1829 - Density = 0.9818 - DV/DL = -31.3282 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 299.97 PRESS = 0.0 - Etot = -15443.7865 EKtot = 3546.7466 EPtot = -18990.5330 - BOND = 18.6795 ANGLE = 19.0454 DIHED = 19.2493 - 1-4 NB = 13.7852 1-4 EEL = -633.8720 VDWAALS = 2798.8625 - EELEC = -21226.2830 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60460.1829 - Density = 0.9830 - DV/DL = -31.3282 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 277.55 - SC_Etot= 5.7912 SC_EKtot= 5.7912 SC_EPtot = 0.0000 - SC_BOND= 4.2519 SC_ANGLE= 2.5209 SC_DIHED = 3.9696 - SC_14NB= 0.9223 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 305.02 PRESS = 0.0 - Etot = -15422.4118 EKtot = 3600.1765 EPtot = -19022.5883 - BOND = 26.1223 ANGLE = 19.5357 DIHED = 15.2120 - 1-4 NB = 15.1095 1-4 EEL = -641.3285 VDWAALS = 2798.4887 - EELEC = -21255.7281 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60215.6251 - Density = 0.9858 - DV/DL = -25.7559 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 304.88 PRESS = 0.0 - Etot = -15417.7934 EKtot = 3604.7949 EPtot = -19022.5883 - BOND = 26.1223 ANGLE = 19.5357 DIHED = 15.2120 - 1-4 NB = 15.1095 1-4 EEL = -641.3285 VDWAALS = 2798.4887 - EELEC = -21255.7281 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60215.6251 - Density = 0.9870 - DV/DL = -25.7559 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 251.76 - SC_Etot= 5.2531 SC_EKtot= 5.2531 SC_EPtot = 0.0000 - SC_BOND= 3.6102 SC_ANGLE= 8.2886 SC_DIHED = 2.9237 - SC_14NB= 0.5623 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 300.01 PRESS = 0.0 - Etot = -15527.5685 EKtot = 3540.9736 EPtot = -19068.5421 - BOND = 27.3089 ANGLE = 23.3804 DIHED = 14.9845 - 1-4 NB = 15.4901 1-4 EEL = -649.5154 VDWAALS = 2746.3887 - EELEC = -21246.5793 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59751.5507 - Density = 0.9934 - DV/DL = -26.3925 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 299.86 PRESS = 0.0 - Etot = -15523.1134 EKtot = 3545.4287 EPtot = -19068.5421 - BOND = 27.3089 ANGLE = 23.3804 DIHED = 14.9845 - 1-4 NB = 15.4901 1-4 EEL = -649.5154 VDWAALS = 2746.3887 - EELEC = -21246.5793 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59751.5507 - Density = 0.9947 - DV/DL = -26.3925 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 244.19 - SC_Etot= 5.0951 SC_EKtot= 5.0951 SC_EPtot = 0.0000 - SC_BOND= 2.1936 SC_ANGLE= 2.5504 SC_DIHED = 3.7427 - SC_14NB= 0.3654 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 295.01 PRESS = 0.0 - Etot = -15546.7337 EKtot = 3482.0337 EPtot = -19028.7674 - BOND = 18.9979 ANGLE = 20.3028 DIHED = 20.1901 - 1-4 NB = 14.8440 1-4 EEL = -642.7794 VDWAALS = 2668.1789 - EELEC = -21128.5016 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60344.8051 - Density = 0.9837 - DV/DL = -37.4136 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 294.83 PRESS = 0.0 - Etot = -15542.7772 EKtot = 3485.9902 EPtot = -19028.7674 - BOND = 18.9979 ANGLE = 20.3028 DIHED = 20.1901 - 1-4 NB = 14.8440 1-4 EEL = -642.7794 VDWAALS = 2668.1789 - EELEC = -21128.5016 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60344.8051 - Density = 0.9849 - DV/DL = -37.4136 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 239.13 - SC_Etot= 4.9895 SC_EKtot= 4.9895 SC_EPtot = 0.0000 - SC_BOND= 3.2019 SC_ANGLE= 6.2466 SC_DIHED = 3.9994 - SC_14NB= 0.2355 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 300.93 PRESS = 0.0 - Etot = -15477.6922 EKtot = 3551.8755 EPtot = -19029.5677 - BOND = 21.5119 ANGLE = 22.9902 DIHED = 26.1239 - 1-4 NB = 13.4883 1-4 EEL = -636.7466 VDWAALS = 2770.7892 - EELEC = -21247.7246 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60454.3711 - Density = 0.9819 - DV/DL = -44.6053 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 300.61 PRESS = 0.0 - Etot = -15475.2176 EKtot = 3554.3501 EPtot = -19029.5677 - BOND = 21.5119 ANGLE = 22.9902 DIHED = 26.1239 - 1-4 NB = 13.4883 1-4 EEL = -636.7466 VDWAALS = 2770.7892 - EELEC = -21247.7246 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60454.3711 - Density = 0.9831 - DV/DL = -44.6053 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 147.95 - SC_Etot= 3.0870 SC_EKtot= 3.0870 SC_EPtot = 0.0000 - SC_BOND= 4.6182 SC_ANGLE= 3.2364 SC_DIHED = 8.3670 - SC_14NB= 0.4212 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 297.49 PRESS = 0.0 - Etot = -15424.5715 EKtot = 3511.2190 EPtot = -18935.7904 - BOND = 22.6749 ANGLE = 20.7884 DIHED = 13.2368 - 1-4 NB = 14.6749 1-4 EEL = -637.6517 VDWAALS = 2836.8303 - EELEC = -21206.3440 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60219.1433 - Density = 0.9857 - DV/DL = -41.4270 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 297.54 PRESS = 0.0 - Etot = -15417.7123 EKtot = 3518.0781 EPtot = -18935.7904 - BOND = 22.6749 ANGLE = 20.7884 DIHED = 13.2368 - 1-4 NB = 14.6749 1-4 EEL = -637.6517 VDWAALS = 2836.8303 - EELEC = -21206.3440 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60219.1433 - Density = 0.9869 - DV/DL = -41.4270 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 344.45 - SC_Etot= 7.1872 SC_EKtot= 7.1872 SC_EPtot = 0.0000 - SC_BOND= 2.3972 SC_ANGLE= 1.3569 SC_DIHED = 6.5647 - SC_14NB= 0.4814 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 302.72 PRESS = 0.0 - Etot = -15504.4120 EKtot = 3572.9297 EPtot = -19077.3417 - BOND = 23.7029 ANGLE = 17.3746 DIHED = 17.1874 - 1-4 NB = 16.1695 1-4 EEL = -641.2688 VDWAALS = 2729.3882 - EELEC = -21239.8955 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59967.7149 - Density = 0.9899 - DV/DL = -48.9766 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 302.66 PRESS = 0.0 - Etot = -15498.7802 EKtot = 3578.5615 EPtot = -19077.3417 - BOND = 23.7029 ANGLE = 17.3746 DIHED = 17.1874 - 1-4 NB = 16.1695 1-4 EEL = -641.2688 VDWAALS = 2729.3882 - EELEC = -21239.8955 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59967.7149 - Density = 0.9911 - DV/DL = -48.9766 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 292.70 - SC_Etot= 6.1074 SC_EKtot= 6.1074 SC_EPtot = 0.0000 - SC_BOND= 1.6391 SC_ANGLE= 1.6189 SC_DIHED = 8.7387 - SC_14NB= 0.5942 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 297.12 PRESS = 0.0 - Etot = -15348.9254 EKtot = 3506.9070 EPtot = -18855.8324 - BOND = 20.9914 ANGLE = 23.1035 DIHED = 16.7035 - 1-4 NB = 12.6740 1-4 EEL = -632.8855 VDWAALS = 2738.7111 - EELEC = -21035.1305 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60378.1629 - Density = 0.9831 - DV/DL = -38.8847 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 296.88 PRESS = 0.0 - Etot = -15345.6058 EKtot = 3510.2266 EPtot = -18855.8324 - BOND = 20.9914 ANGLE = 23.1035 DIHED = 16.7035 - 1-4 NB = 12.6740 1-4 EEL = -632.8855 VDWAALS = 2738.7111 - EELEC = -21035.1305 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60378.1629 - Density = 0.9843 - DV/DL = -38.8847 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 191.18 - SC_Etot= 3.9891 SC_EKtot= 3.9891 SC_EPtot = 0.0000 - SC_BOND= 2.2975 SC_ANGLE= 4.3206 SC_DIHED = 3.7097 - SC_14NB= 0.8309 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 298.30 PRESS = 0.0 - Etot = -15595.2401 EKtot = 3520.8289 EPtot = -19116.0690 - BOND = 16.7130 ANGLE = 21.7004 DIHED = 21.0366 - 1-4 NB = 14.3420 1-4 EEL = -637.9865 VDWAALS = 2919.5518 - EELEC = -21471.4263 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59653.5597 - Density = 0.9951 - DV/DL = -42.4163 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 298.17 PRESS = 0.0 - Etot = -15590.5695 EKtot = 3525.4995 EPtot = -19116.0690 - BOND = 16.7130 ANGLE = 21.7004 DIHED = 21.0366 - 1-4 NB = 14.3420 1-4 EEL = -637.9865 VDWAALS = 2919.5518 - EELEC = -21471.4263 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59653.5597 - Density = 0.9963 - DV/DL = -42.4163 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 245.16 - SC_Etot= 5.1154 SC_EKtot= 5.1154 SC_EPtot = 0.0000 - SC_BOND= 3.1752 SC_ANGLE= 5.0785 SC_DIHED = 5.1782 - SC_14NB= 0.4092 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 304.09 PRESS = 0.0 - Etot = -15491.0540 EKtot = 3589.1511 EPtot = -19080.2051 - BOND = 20.3878 ANGLE = 21.5300 DIHED = 18.3741 - 1-4 NB = 16.4723 1-4 EEL = -644.9255 VDWAALS = 2723.2788 - EELEC = -21235.3225 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59984.9662 - Density = 0.9896 - DV/DL = -52.7650 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 304.07 PRESS = 0.0 - Etot = -15484.9417 EKtot = 3595.2634 EPtot = -19080.2051 - BOND = 20.3878 ANGLE = 21.5300 DIHED = 18.3741 - 1-4 NB = 16.4723 1-4 EEL = -644.9255 VDWAALS = 2723.2788 - EELEC = -21235.3225 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59984.9662 - Density = 0.9908 - DV/DL = -52.7650 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 312.40 - SC_Etot= 6.5185 SC_EKtot= 6.5185 SC_EPtot = 0.0000 - SC_BOND= 1.5863 SC_ANGLE= 1.7874 SC_DIHED = 6.4153 - SC_14NB= 0.6903 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 297.60 PRESS = 0.0 - Etot = -15637.1815 EKtot = 3512.5801 EPtot = -19149.7616 - BOND = 20.7974 ANGLE = 17.6221 DIHED = 16.5509 - 1-4 NB = 13.9566 1-4 EEL = -637.3567 VDWAALS = 2784.0443 - EELEC = -21365.3761 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59907.1401 - Density = 0.9909 - DV/DL = -34.5436 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 297.58 PRESS = 0.0 - Etot = -15631.2332 EKtot = 3518.5283 EPtot = -19149.7616 - BOND = 20.7974 ANGLE = 17.6221 DIHED = 16.5509 - 1-4 NB = 13.9566 1-4 EEL = -637.3567 VDWAALS = 2784.0443 - EELEC = -21365.3761 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59907.1401 - Density = 0.9921 - DV/DL = -34.5436 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 338.52 - SC_Etot= 7.0634 SC_EKtot= 7.0634 SC_EPtot = 0.0000 - SC_BOND= 1.3400 SC_ANGLE= 2.4064 SC_DIHED = 5.3324 - SC_14NB= 0.5929 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 296.09 PRESS = 0.0 - Etot = -15595.2600 EKtot = 3494.7231 EPtot = -19089.9832 - BOND = 20.1222 ANGLE = 20.6781 DIHED = 16.9481 - 1-4 NB = 17.5128 1-4 EEL = -642.6963 VDWAALS = 2706.3694 - EELEC = -21228.9175 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60247.3981 - Density = 0.9853 - DV/DL = -47.5794 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 296.12 PRESS = 0.0 - Etot = -15588.7293 EKtot = 3501.2539 EPtot = -19089.9832 - BOND = 20.1222 ANGLE = 20.6781 DIHED = 16.9481 - 1-4 NB = 17.5128 1-4 EEL = -642.6963 VDWAALS = 2706.3694 - EELEC = -21228.9175 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60247.3981 - Density = 0.9865 - DV/DL = -47.5794 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 376.29 - SC_Etot= 7.8515 SC_EKtot= 7.8515 SC_EPtot = 0.0000 - SC_BOND= 4.1462 SC_ANGLE= 2.2244 SC_DIHED = 5.6867 - SC_14NB= 0.5219 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 298.88 PRESS = 0.0 - Etot = -15363.5525 EKtot = 3527.7095 EPtot = -18891.2620 - BOND = 20.4274 ANGLE = 27.2630 DIHED = 13.3751 - 1-4 NB = 13.5455 1-4 EEL = -631.9793 VDWAALS = 2656.0974 - EELEC = -20989.9910 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60087.0796 - Density = 0.9879 - DV/DL = -31.9607 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 298.84 PRESS = 0.0 - Etot = -15357.8752 EKtot = 3533.3867 EPtot = -18891.2620 - BOND = 20.4274 ANGLE = 27.2630 DIHED = 13.3751 - 1-4 NB = 13.5455 1-4 EEL = -631.9793 VDWAALS = 2656.0974 - EELEC = -20989.9910 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60087.0796 - Density = 0.9891 - DV/DL = -31.9607 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 312.36 - SC_Etot= 6.5175 SC_EKtot= 6.5175 SC_EPtot = 0.0000 - SC_BOND= 1.4920 SC_ANGLE= 2.7676 SC_DIHED = 6.0237 - SC_14NB= 0.6617 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 293.94 PRESS = 0.0 - Etot = -15496.3754 EKtot = 3469.3018 EPtot = -18965.6772 - BOND = 24.5978 ANGLE = 16.0471 DIHED = 17.1447 - 1-4 NB = 13.9064 1-4 EEL = -638.7425 VDWAALS = 2762.9360 - EELEC = -21161.5668 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59950.9643 - Density = 0.9901 - DV/DL = 0.0918 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 294.13 PRESS = 0.0 - Etot = -15487.9829 EKtot = 3477.6943 EPtot = -18965.6772 - BOND = 24.5978 ANGLE = 16.0471 DIHED = 17.1447 - 1-4 NB = 13.9064 1-4 EEL = -638.7425 VDWAALS = 2762.9360 - EELEC = -21161.5668 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59950.9643 - Density = 0.9914 - DV/DL = 0.0918 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 421.04 - SC_Etot= 8.7853 SC_EKtot= 8.7853 SC_EPtot = 0.0000 - SC_BOND= 2.2040 SC_ANGLE= 2.4457 SC_DIHED = 5.0465 - SC_14NB= 1.5886 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 299.33 PRESS = 0.0 - Etot = -15527.5391 EKtot = 3532.9951 EPtot = -19060.5343 - BOND = 25.0656 ANGLE = 16.3377 DIHED = 21.9281 - 1-4 NB = 14.9371 1-4 EEL = -638.4824 VDWAALS = 2841.5607 - EELEC = -21341.8809 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60170.0913 - Density = 0.9865 - DV/DL = -46.0731 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 299.40 PRESS = 0.0 - Etot = -15520.4639 EKtot = 3540.0703 EPtot = -19060.5343 - BOND = 25.0656 ANGLE = 16.3377 DIHED = 21.9281 - 1-4 NB = 14.9371 1-4 EEL = -638.4824 VDWAALS = 2841.5607 - EELEC = -21341.8809 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60170.0913 - Density = 0.9877 - DV/DL = -46.0731 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 359.69 - SC_Etot= 7.5052 SC_EKtot= 7.5052 SC_EPtot = 0.0000 - SC_BOND= 4.7412 SC_ANGLE= 6.5050 SC_DIHED = 6.5468 - SC_14NB= 0.8812 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 302.42 PRESS = 0.0 - Etot = -15537.8334 EKtot = 3569.4629 EPtot = -19107.2963 - BOND = 20.7971 ANGLE = 20.5784 DIHED = 15.2530 - 1-4 NB = 16.4873 1-4 EEL = -636.8222 VDWAALS = 2889.8487 - EELEC = -21433.4386 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60029.2110 - Density = 0.9888 - DV/DL = -38.6357 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 302.30 PRESS = 0.0 - Etot = -15532.9379 EKtot = 3574.3584 EPtot = -19107.2963 - BOND = 20.7971 ANGLE = 20.5784 DIHED = 15.2530 - 1-4 NB = 16.4873 1-4 EEL = -636.8222 VDWAALS = 2889.8487 - EELEC = -21433.4386 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60029.2110 - Density = 0.9901 - DV/DL = -38.6357 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 279.73 - SC_Etot= 5.8368 SC_EKtot= 5.8368 SC_EPtot = 0.0000 - SC_BOND= 1.5006 SC_ANGLE= 3.9417 SC_DIHED = 4.5869 - SC_14NB= 0.9824 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 294.52 PRESS = 0.0 - Etot = -15552.1586 EKtot = 3476.1731 EPtot = -19028.3317 - BOND = 18.8574 ANGLE = 18.4230 DIHED = 16.6232 - 1-4 NB = 15.1087 1-4 EEL = -641.6615 VDWAALS = 2807.9243 - EELEC = -21263.6067 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60227.3039 - Density = 0.9856 - DV/DL = -43.1409 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 294.46 PRESS = 0.0 - Etot = -15546.7021 EKtot = 3481.6296 EPtot = -19028.3317 - BOND = 18.8574 ANGLE = 18.4230 DIHED = 16.6232 - 1-4 NB = 15.1087 1-4 EEL = -641.6615 VDWAALS = 2807.9243 - EELEC = -21263.6067 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60227.3039 - Density = 0.9868 - DV/DL = -43.1409 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 297.06 - SC_Etot= 6.1982 SC_EKtot= 6.1982 SC_EPtot = 0.0000 - SC_BOND= 1.6169 SC_ANGLE= 8.3614 SC_DIHED = 5.8520 - SC_14NB= 0.4211 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 300.98 PRESS = 0.0 - Etot = -15527.1350 EKtot = 3552.4858 EPtot = -19079.6208 - BOND = 14.1157 ANGLE = 19.3574 DIHED = 17.0819 - 1-4 NB = 15.0477 1-4 EEL = -638.6316 VDWAALS = 2734.1454 - EELEC = -21240.7373 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59867.0015 - Density = 0.9915 - DV/DL = -45.0045 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 300.65 PRESS = 0.0 - Etot = -15524.7731 EKtot = 3554.8477 EPtot = -19079.6208 - BOND = 14.1157 ANGLE = 19.3574 DIHED = 17.0819 - 1-4 NB = 15.0477 1-4 EEL = -638.6316 VDWAALS = 2734.1454 - EELEC = -21240.7373 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59867.0015 - Density = 0.9927 - DV/DL = -45.0045 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 207.00 - SC_Etot= 4.3192 SC_EKtot= 4.3192 SC_EPtot = 0.0000 - SC_BOND= 3.5716 SC_ANGLE= 6.4709 SC_DIHED = 7.2962 - SC_14NB= 0.0962 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 291.98 PRESS = 0.0 - Etot = -15615.1020 EKtot = 3446.1599 EPtot = -19061.2619 - BOND = 24.1370 ANGLE = 15.0928 DIHED = 20.3900 - 1-4 NB = 15.0665 1-4 EEL = -641.7169 VDWAALS = 2712.4698 - EELEC = -21206.7011 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59635.1953 - Density = 0.9954 - DV/DL = -35.3334 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 292.00 PRESS = 0.0 - Etot = -15608.6940 EKtot = 3452.5679 EPtot = -19061.2619 - BOND = 24.1370 ANGLE = 15.0928 DIHED = 20.3900 - 1-4 NB = 15.0665 1-4 EEL = -641.7169 VDWAALS = 2712.4698 - EELEC = -21206.7011 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59635.1953 - Density = 0.9966 - DV/DL = -35.3334 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 321.30 - SC_Etot= 6.7040 SC_EKtot= 6.7040 SC_EPtot = 0.0000 - SC_BOND= 1.6793 SC_ANGLE= 3.7122 SC_DIHED = 4.8881 - SC_14NB= 0.6937 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 299.62 PRESS = 0.0 - Etot = -15381.1041 EKtot = 3536.3582 EPtot = -18917.4623 - BOND = 20.4239 ANGLE = 18.9913 DIHED = 17.0508 - 1-4 NB = 14.9276 1-4 EEL = -644.4496 VDWAALS = 2717.5688 - EELEC = -21061.9751 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60061.2262 - Density = 0.9883 - DV/DL = -41.1727 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 299.53 PRESS = 0.0 - Etot = -15375.8976 EKtot = 3541.5647 EPtot = -18917.4623 - BOND = 20.4239 ANGLE = 18.9913 DIHED = 17.0508 - 1-4 NB = 14.9276 1-4 EEL = -644.4496 VDWAALS = 2717.5688 - EELEC = -21061.9751 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60061.2262 - Density = 0.9895 - DV/DL = -41.1727 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 271.83 - SC_Etot= 5.6719 SC_EKtot= 5.6719 SC_EPtot = 0.0000 - SC_BOND= 1.5502 SC_ANGLE= 2.4357 SC_DIHED = 4.0233 - SC_14NB= 0.8450 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 301.74 PRESS = 0.0 - Etot = -15516.9292 EKtot = 3561.3945 EPtot = -19078.3237 - BOND = 22.0792 ANGLE = 19.1053 DIHED = 15.4227 - 1-4 NB = 15.1025 1-4 EEL = -637.8369 VDWAALS = 2741.4857 - EELEC = -21253.6821 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60309.9924 - Density = 0.9842 - DV/DL = -33.0727 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 301.39 PRESS = 0.0 - Etot = -15514.7534 EKtot = 3563.5703 EPtot = -19078.3237 - BOND = 22.0792 ANGLE = 19.1053 DIHED = 15.4227 - 1-4 NB = 15.1025 1-4 EEL = -637.8369 VDWAALS = 2741.4857 - EELEC = -21253.6821 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60309.9924 - Density = 0.9855 - DV/DL = -33.0727 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 258.96 - SC_Etot= 5.4032 SC_EKtot= 5.4032 SC_EPtot = 0.0000 - SC_BOND= 4.1828 SC_ANGLE= 3.6516 SC_DIHED = 5.8942 - SC_14NB= 0.0365 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 302.03 PRESS = 0.0 - Etot = -15464.5646 EKtot = 3564.7974 EPtot = -19029.3620 - BOND = 23.1273 ANGLE = 24.8196 DIHED = 13.4755 - 1-4 NB = 15.3186 1-4 EEL = -641.0741 VDWAALS = 2819.9587 - EELEC = -21284.9876 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59655.4091 - Density = 0.9950 - DV/DL = -41.3202 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 301.84 PRESS = 0.0 - Etot = -15460.4897 EKtot = 3568.8723 EPtot = -19029.3620 - BOND = 23.1273 ANGLE = 24.8196 DIHED = 13.4755 - 1-4 NB = 15.3186 1-4 EEL = -641.0741 VDWAALS = 2819.9587 - EELEC = -21284.9876 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59655.4091 - Density = 0.9963 - DV/DL = -41.3202 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 296.64 - SC_Etot= 6.1895 SC_EKtot= 6.1895 SC_EPtot = 0.0000 - SC_BOND= 1.4542 SC_ANGLE= 3.0736 SC_DIHED = 6.1669 - SC_14NB= 0.7940 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 297.88 PRESS = 0.0 - Etot = -15658.2003 EKtot = 3515.8625 EPtot = -19174.0629 - BOND = 23.0475 ANGLE = 16.7642 DIHED = 14.4144 - 1-4 NB = 14.8803 1-4 EEL = -641.6035 VDWAALS = 2895.2255 - EELEC = -21496.7912 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59599.1131 - Density = 0.9960 - DV/DL = -15.9168 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 297.66 PRESS = 0.0 - Etot = -15654.5368 EKtot = 3519.5261 EPtot = -19174.0629 - BOND = 23.0475 ANGLE = 16.7642 DIHED = 14.4144 - 1-4 NB = 14.8803 1-4 EEL = -641.6035 VDWAALS = 2895.2255 - EELEC = -21496.7912 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59599.1131 - Density = 0.9972 - DV/DL = -15.9168 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 187.57 - SC_Etot= 3.9137 SC_EKtot= 3.9137 SC_EPtot = 0.0000 - SC_BOND= 2.1560 SC_ANGLE= 2.8144 SC_DIHED = 3.5496 - SC_14NB= 0.2804 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 300.74 PRESS = 0.0 - Etot = -15494.8229 EKtot = 3549.6450 EPtot = -19044.4679 - BOND = 14.8956 ANGLE = 14.6175 DIHED = 17.8297 - 1-4 NB = 12.5367 1-4 EEL = -637.0232 VDWAALS = 2802.4474 - EELEC = -21269.7717 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.5899 - Density = 0.9849 - DV/DL = -24.9378 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 300.68 PRESS = 0.0 - Etot = -15489.3288 EKtot = 3555.1392 EPtot = -19044.4679 - BOND = 14.8956 ANGLE = 14.6175 DIHED = 17.8297 - 1-4 NB = 12.5367 1-4 EEL = -637.0232 VDWAALS = 2802.4474 - EELEC = -21269.7717 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.5899 - Density = 0.9861 - DV/DL = -24.9378 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 300.83 - SC_Etot= 6.2769 SC_EKtot= 6.2769 SC_EPtot = 0.0000 - SC_BOND= 0.4536 SC_ANGLE= 2.6783 SC_DIHED = 4.1714 - SC_14NB= 0.6563 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 294.54 PRESS = 0.0 - Etot = -15621.7843 EKtot = 3476.4556 EPtot = -19098.2399 - BOND = 16.6643 ANGLE = 22.9263 DIHED = 13.6409 - 1-4 NB = 14.3140 1-4 EEL = -639.3767 VDWAALS = 2860.4535 - EELEC = -21386.8621 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59692.8673 - Density = 0.9944 - DV/DL = -30.9460 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 294.65 PRESS = 0.0 - Etot = -15614.3170 EKtot = 3483.9229 EPtot = -19098.2399 - BOND = 16.6643 ANGLE = 22.9263 DIHED = 13.6409 - 1-4 NB = 14.3140 1-4 EEL = -639.3767 VDWAALS = 2860.4535 - EELEC = -21386.8621 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59692.8673 - Density = 0.9956 - DV/DL = -30.9460 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 370.59 - SC_Etot= 7.7325 SC_EKtot= 7.7325 SC_EPtot = 0.0000 - SC_BOND= 3.3900 SC_ANGLE= 3.6729 SC_DIHED = 5.1431 - SC_14NB= 0.6978 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 293.37 PRESS = 0.0 - Etot = -15751.0873 EKtot = 3462.6694 EPtot = -19213.7567 - BOND = 15.4192 ANGLE = 20.9062 DIHED = 26.8271 - 1-4 NB = 13.9625 1-4 EEL = -637.2654 VDWAALS = 2948.3317 - EELEC = -21601.9380 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.3550 - Density = 0.9884 - DV/DL = -34.4290 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 293.52 PRESS = 0.0 - Etot = -15743.2833 EKtot = 3470.4734 EPtot = -19213.7567 - BOND = 15.4192 ANGLE = 20.9062 DIHED = 26.8271 - 1-4 NB = 13.9625 1-4 EEL = -637.2654 VDWAALS = 2948.3317 - EELEC = -21601.9380 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.3550 - Density = 0.9897 - DV/DL = -34.4290 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 390.51 - SC_Etot= 8.1483 SC_EKtot= 8.1483 SC_EPtot = 0.0000 - SC_BOND= 3.7631 SC_ANGLE= 2.0753 SC_DIHED = 4.8267 - SC_14NB= 0.9184 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 299.24 PRESS = 0.0 - Etot = -15494.5837 EKtot = 3531.9280 EPtot = -19026.5117 - BOND = 29.9293 ANGLE = 16.3600 DIHED = 14.2088 - 1-4 NB = 15.5840 1-4 EEL = -643.6326 VDWAALS = 2753.7908 - EELEC = -21212.7519 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59973.9862 - Density = 0.9898 - DV/DL = -39.9976 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 299.45 PRESS = 0.0 - Etot = -15485.8305 EKtot = 3540.6812 EPtot = -19026.5117 - BOND = 29.9293 ANGLE = 16.3600 DIHED = 14.2088 - 1-4 NB = 15.5840 1-4 EEL = -643.6326 VDWAALS = 2753.7908 - EELEC = -21212.7519 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59973.9862 - Density = 0.9910 - DV/DL = -39.9976 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 457.68 - SC_Etot= 9.5498 SC_EKtot= 9.5498 SC_EPtot = 0.0000 - SC_BOND= 1.9127 SC_ANGLE= 3.8391 SC_DIHED = 4.3006 - SC_14NB= 0.3879 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 301.82 PRESS = 0.0 - Etot = -15473.7886 EKtot = 3562.3096 EPtot = -19036.0982 - BOND = 26.9899 ANGLE = 17.0934 DIHED = 15.6683 - 1-4 NB = 16.3868 1-4 EEL = -636.4188 VDWAALS = 2790.6470 - EELEC = -21266.4648 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59433.1689 - Density = 0.9988 - DV/DL = -5.3949 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 301.78 PRESS = 0.0 - Etot = -15467.9456 EKtot = 3568.1526 EPtot = -19036.0982 - BOND = 26.9899 ANGLE = 17.0934 DIHED = 15.6683 - 1-4 NB = 16.3868 1-4 EEL = -636.4188 VDWAALS = 2790.6470 - EELEC = -21266.4648 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59433.1689 - Density = 1.0000 - DV/DL = -5.3949 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 280.67 - SC_Etot= 5.8562 SC_EKtot= 5.8562 SC_EPtot = 0.0000 - SC_BOND= 2.1086 SC_ANGLE= 2.9534 SC_DIHED = 6.4511 - SC_14NB= 0.5099 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 296.94 PRESS = 0.0 - Etot = -15573.3656 EKtot = 3504.7832 EPtot = -19078.1488 - BOND = 21.1950 ANGLE = 23.1291 DIHED = 20.0040 - 1-4 NB = 15.2893 1-4 EEL = -646.2531 VDWAALS = 2624.5203 - EELEC = -21136.0334 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59740.3997 - Density = 0.9936 - DV/DL = -42.3174 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 296.71 PRESS = 0.0 - Etot = -15569.8937 EKtot = 3508.2551 EPtot = -19078.1488 - BOND = 21.1950 ANGLE = 23.1291 DIHED = 20.0040 - 1-4 NB = 15.2893 1-4 EEL = -646.2531 VDWAALS = 2624.5203 - EELEC = -21136.0334 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59740.3997 - Density = 0.9949 - DV/DL = -42.3174 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 291.82 - SC_Etot= 6.0889 SC_EKtot= 6.0889 SC_EPtot = 0.0000 - SC_BOND= 2.0817 SC_ANGLE= 1.6035 SC_DIHED = 5.1276 - SC_14NB= 0.8992 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 295.79 PRESS = 0.0 - Etot = -15558.1257 EKtot = 3491.1523 EPtot = -19049.2781 - BOND = 20.3702 ANGLE = 20.5252 DIHED = 15.5867 - 1-4 NB = 14.7429 1-4 EEL = -632.5051 VDWAALS = 2804.7749 - EELEC = -21292.7729 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59727.9435 - Density = 0.9938 - DV/DL = -30.8092 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 295.32 PRESS = 0.0 - Etot = -15557.4382 EKtot = 3491.8398 EPtot = -19049.2781 - BOND = 20.3702 ANGLE = 20.5252 DIHED = 15.5867 - 1-4 NB = 14.7429 1-4 EEL = -632.5051 VDWAALS = 2804.7749 - EELEC = -21292.7729 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59727.9435 - Density = 0.9951 - DV/DL = -30.8092 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 94.73 - SC_Etot= 1.9766 SC_EKtot= 1.9766 SC_EPtot = 0.0000 - SC_BOND= 2.5679 SC_ANGLE= 2.7084 SC_DIHED = 8.0166 - SC_14NB= 0.5895 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 301.98 PRESS = 0.0 - Etot = -15549.4314 EKtot = 3564.2419 EPtot = -19113.6733 - BOND = 14.5016 ANGLE = 17.8637 DIHED = 17.1887 - 1-4 NB = 16.4708 1-4 EEL = -642.2855 VDWAALS = 2802.2036 - EELEC = -21339.6162 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59850.5377 - Density = 0.9918 - DV/DL = -31.4155 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 301.95 PRESS = 0.0 - Etot = -15543.5105 EKtot = 3570.1628 EPtot = -19113.6733 - BOND = 14.5016 ANGLE = 17.8637 DIHED = 17.1887 - 1-4 NB = 16.4708 1-4 EEL = -642.2855 VDWAALS = 2802.2036 - EELEC = -21339.6162 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59850.5377 - Density = 0.9930 - DV/DL = -31.4155 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 311.07 - SC_Etot= 6.4906 SC_EKtot= 6.4906 SC_EPtot = 0.0000 - SC_BOND= 0.8546 SC_ANGLE= 3.4802 SC_DIHED = 5.5134 - SC_14NB= 1.3228 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 295.97 PRESS = 0.0 - Etot = -15539.4907 EKtot = 3493.3313 EPtot = -19032.8220 - BOND = 21.5449 ANGLE = 21.1256 DIHED = 20.3024 - 1-4 NB = 15.5302 1-4 EEL = -645.2714 VDWAALS = 2801.7920 - EELEC = -21267.8457 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60082.0379 - Density = 0.9880 - DV/DL = -38.7494 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 295.70 PRESS = 0.0 - Etot = -15536.4854 EKtot = 3496.3367 EPtot = -19032.8220 - BOND = 21.5449 ANGLE = 21.1256 DIHED = 20.3024 - 1-4 NB = 15.5302 1-4 EEL = -645.2714 VDWAALS = 2801.7920 - EELEC = -21267.8457 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60082.0379 - Density = 0.9892 - DV/DL = -38.7494 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 172.75 - SC_Etot= 3.6045 SC_EKtot= 3.6045 SC_EPtot = 0.0000 - SC_BOND= 1.6331 SC_ANGLE= 5.1940 SC_DIHED = 4.8079 - SC_14NB= 0.1897 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 298.31 PRESS = 0.0 - Etot = -15508.9015 EKtot = 3520.8784 EPtot = -19029.7799 - BOND = 20.4878 ANGLE = 19.9559 DIHED = 17.7797 - 1-4 NB = 15.0585 1-4 EEL = -639.2904 VDWAALS = 2779.5751 - EELEC = -21243.3464 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60022.7942 - Density = 0.9890 - DV/DL = -36.2995 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.85 PRESS = 0.0 - Etot = 83.9732 EKtot = 45.4933 EPtot = 69.5590 - BOND = 3.8582 ANGLE = 3.4211 DIHED = 3.5266 - 1-4 NB = 1.4323 1-4 EEL = 4.2334 VDWAALS = 66.6016 - EELEC = 109.9848 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 297.6107 - Density = 0.0049 - DV/DL = 7.6121 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 298.22 PRESS = 0.0 - Etot = -15503.6313 EKtot = 3526.1486 EPtot = -19029.7799 - BOND = 20.4878 ANGLE = 19.9559 DIHED = 17.7797 - 1-4 NB = 15.0585 1-4 EEL = -639.2904 VDWAALS = 2779.5751 - EELEC = -21243.3464 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60022.7942 - Density = 0.9902 - DV/DL = -36.2995 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 289.44 - SC_Etot= 17.7275 SC_EKtot= 6.0394 SC_EPtot = 11.6882 - SC_BOND= 2.6317 SC_ANGLE= 3.3211 SC_DIHED = 5.2438 - SC_14NB= 0.6096 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.84 PRESS = 0.0 - Etot = 83.8162 EKtot = 45.4061 EPtot = 69.5590 - BOND = 3.8582 ANGLE = 3.4211 DIHED = 3.5266 - 1-4 NB = 1.4323 1-4 EEL = 4.2334 VDWAALS = 66.6016 - EELEC = 109.9848 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 297.6107 - Density = 0.0049 - DV/DL = 7.6121 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 89.03 - SC_Etot= 3.2340 SC_EKtot= 1.8577 SC_EPtot = 2.6162 - SC_BOND= 1.4490 SC_ANGLE= 1.4213 SC_DIHED = 1.4628 - SC_14NB= 0.2861 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.84 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -35.9376 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3361 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -35.9376 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 296.38 PRESS = 0.0 - Etot = -15411.6694 EKtot = 3498.1326 EPtot = -18909.8020 - BOND = 18.8659 ANGLE = 23.6293 DIHED = 14.9028 - 1-4 NB = 14.9329 1-4 EEL = -639.3071 VDWAALS = 2816.2528 - EELEC = -21159.0785 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60687.2701 - Density = 0.9781 - DV/DL = -30.6165 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 296.20 PRESS = 0.0 - Etot = -15407.6113 EKtot = 3502.1907 EPtot = -18909.8020 - BOND = 18.8659 ANGLE = 23.6293 DIHED = 14.9028 - 1-4 NB = 14.9329 1-4 EEL = -639.3071 VDWAALS = 2816.2528 - EELEC = -21159.0785 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60687.2701 - Density = 0.9793 - DV/DL = -30.6165 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 215.13 - SC_Etot= 4.4888 SC_EKtot= 4.4888 SC_EPtot = 0.0000 - SC_BOND= 1.5249 SC_ANGLE= 1.7308 SC_DIHED = 6.5265 - SC_14NB= 0.6325 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 309.06 PRESS = 0.0 - Etot = -15370.4712 EKtot = 3647.8027 EPtot = -19018.2739 - BOND = 16.9058 ANGLE = 16.7409 DIHED = 17.7704 - 1-4 NB = 13.4353 1-4 EEL = -636.4130 VDWAALS = 2799.3756 - EELEC = -21246.0889 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60687.2701 - Density = 0.9781 - DV/DL = -41.9849 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 308.93 PRESS = 0.0 - Etot = -15365.5053 EKtot = 3652.7686 EPtot = -19018.2739 - BOND = 16.9058 ANGLE = 16.7409 DIHED = 17.7704 - 1-4 NB = 13.4353 1-4 EEL = -636.4130 VDWAALS = 2799.3756 - EELEC = -21246.0889 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60687.2701 - Density = 0.9793 - DV/DL = -41.9849 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 255.35 - SC_Etot= 5.3279 SC_EKtot= 5.3279 SC_EPtot = 0.0000 - SC_BOND= 4.7873 SC_ANGLE= 2.6467 SC_DIHED = 7.3323 - SC_14NB= 0.6216 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 298.59 PRESS = 0.0 - Etot = -15548.2961 EKtot = 3524.1943 EPtot = -19072.4904 - BOND = 15.6831 ANGLE = 19.8146 DIHED = 20.3621 - 1-4 NB = 15.4756 1-4 EEL = -640.6595 VDWAALS = 2841.7393 - EELEC = -21344.9057 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60609.3434 - Density = 0.9794 - DV/DL = -33.8366 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 298.38 PRESS = 0.0 - Etot = -15544.4592 EKtot = 3528.0312 EPtot = -19072.4904 - BOND = 15.6831 ANGLE = 19.8146 DIHED = 20.3621 - 1-4 NB = 15.4756 1-4 EEL = -640.6595 VDWAALS = 2841.7393 - EELEC = -21344.9057 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60609.3434 - Density = 0.9806 - DV/DL = -33.8366 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 189.74 - SC_Etot= 3.9591 SC_EKtot= 3.9591 SC_EPtot = 0.0000 - SC_BOND= 1.9858 SC_ANGLE= 1.3825 SC_DIHED = 3.6679 - SC_14NB= 0.5516 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 297.01 PRESS = 0.0 - Etot = -15608.5640 EKtot = 3505.6040 EPtot = -19114.1680 - BOND = 18.5348 ANGLE = 19.2093 DIHED = 21.3643 - 1-4 NB = 14.8845 1-4 EEL = -639.5649 VDWAALS = 2787.3327 - EELEC = -21335.9289 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59831.6670 - Density = 0.9921 - DV/DL = -39.0946 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 296.95 PRESS = 0.0 - Etot = -15603.1172 EKtot = 3511.0508 EPtot = -19114.1680 - BOND = 18.5348 ANGLE = 19.2093 DIHED = 21.3643 - 1-4 NB = 14.8845 1-4 EEL = -639.5649 VDWAALS = 2787.3327 - EELEC = -21335.9289 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59831.6670 - Density = 0.9933 - DV/DL = -39.0946 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 269.02 - SC_Etot= 5.6133 SC_EKtot= 5.6133 SC_EPtot = 0.0000 - SC_BOND= 3.1335 SC_ANGLE= 2.3708 SC_DIHED = 4.2870 - SC_14NB= 0.3100 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 294.21 PRESS = 0.0 - Etot = -15595.8018 EKtot = 3472.5027 EPtot = -19068.3044 - BOND = 28.4962 ANGLE = 23.6860 DIHED = 19.9918 - 1-4 NB = 13.6770 1-4 EEL = -641.9379 VDWAALS = 2764.4093 - EELEC = -21276.6267 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59989.5478 - Density = 0.9895 - DV/DL = -33.6843 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 294.11 PRESS = 0.0 - Etot = -15590.8613 EKtot = 3477.4431 EPtot = -19068.3044 - BOND = 28.4962 ANGLE = 23.6860 DIHED = 19.9918 - 1-4 NB = 13.6770 1-4 EEL = -641.9379 VDWAALS = 2764.4093 - EELEC = -21276.6267 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59989.5478 - Density = 0.9907 - DV/DL = -33.6843 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 245.13 - SC_Etot= 5.1148 SC_EKtot= 5.1148 SC_EPtot = 0.0000 - SC_BOND= 4.2466 SC_ANGLE= 5.1601 SC_DIHED = 3.8004 - SC_14NB= 0.4627 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 304.13 PRESS = 0.0 - Etot = -15422.7830 EKtot = 3589.6714 EPtot = -19012.4544 - BOND = 13.7937 ANGLE = 19.5037 DIHED = 15.6909 - 1-4 NB = 13.6618 1-4 EEL = -630.4671 VDWAALS = 2692.9442 - EELEC = -21137.5817 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60315.9396 - Density = 0.9841 - DV/DL = -28.0686 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 304.08 PRESS = 0.0 - Etot = -15417.1322 EKtot = 3595.3223 EPtot = -19012.4544 - BOND = 13.7937 ANGLE = 19.5037 DIHED = 15.6909 - 1-4 NB = 13.6618 1-4 EEL = -630.4671 VDWAALS = 2692.9442 - EELEC = -21137.5817 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60315.9396 - Density = 0.9854 - DV/DL = -28.0686 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 284.34 - SC_Etot= 5.9330 SC_EKtot= 5.9330 SC_EPtot = 0.0000 - SC_BOND= 2.8767 SC_ANGLE= 3.1016 SC_DIHED = 3.9196 - SC_14NB= 0.8597 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 299.85 PRESS = 0.0 - Etot = -15503.3612 EKtot = 3539.1238 EPtot = -19042.4850 - BOND = 17.5717 ANGLE = 17.9674 DIHED = 16.0009 - 1-4 NB = 16.3760 1-4 EEL = -639.9826 VDWAALS = 2774.3902 - EELEC = -21244.8084 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60058.0392 - Density = 0.9884 - DV/DL = -39.9649 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 299.80 PRESS = 0.0 - Etot = -15497.7362 EKtot = 3544.7488 EPtot = -19042.4850 - BOND = 17.5717 ANGLE = 17.9674 DIHED = 16.0009 - 1-4 NB = 16.3760 1-4 EEL = -639.9826 VDWAALS = 2774.3902 - EELEC = -21244.8084 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60058.0392 - Density = 0.9896 - DV/DL = -39.9649 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 300.73 - SC_Etot= 6.2748 SC_EKtot= 6.2748 SC_EPtot = 0.0000 - SC_BOND= 3.2043 SC_ANGLE= 3.9138 SC_DIHED = 5.7149 - SC_14NB= 0.3362 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 298.21 PRESS = 0.0 - Etot = -15437.0175 EKtot = 3519.7502 EPtot = -18956.7677 - BOND = 21.7970 ANGLE = 19.3684 DIHED = 19.3460 - 1-4 NB = 15.6048 1-4 EEL = -638.7899 VDWAALS = 2844.9526 - EELEC = -21239.0466 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60370.8837 - Density = 0.9833 - DV/DL = -44.9055 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 298.02 PRESS = 0.0 - Etot = -15433.0092 EKtot = 3523.7585 EPtot = -18956.7677 - BOND = 21.7970 ANGLE = 19.3684 DIHED = 19.3460 - 1-4 NB = 15.6048 1-4 EEL = -638.7899 VDWAALS = 2844.9526 - EELEC = -21239.0466 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60370.8837 - Density = 0.9845 - DV/DL = -44.9055 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 255.43 - SC_Etot= 5.3296 SC_EKtot= 5.3296 SC_EPtot = 0.0000 - SC_BOND= 1.6910 SC_ANGLE= 5.5087 SC_DIHED = 5.0891 - SC_14NB= 0.5709 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 298.51 PRESS = 0.0 - Etot = -15544.6787 EKtot = 3523.2461 EPtot = -19067.9247 - BOND = 24.0015 ANGLE = 22.9696 DIHED = 19.3097 - 1-4 NB = 13.5579 1-4 EEL = -643.5439 VDWAALS = 2831.9810 - EELEC = -21336.2006 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60001.9111 - Density = 0.9893 - DV/DL = -36.3171 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 298.69 PRESS = 0.0 - Etot = -15536.3212 EKtot = 3531.6035 EPtot = -19067.9247 - BOND = 24.0015 ANGLE = 22.9696 DIHED = 19.3097 - 1-4 NB = 13.5579 1-4 EEL = -643.5439 VDWAALS = 2831.9810 - EELEC = -21336.2006 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60001.9111 - Density = 0.9905 - DV/DL = -36.3171 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 404.09 - SC_Etot= 8.4316 SC_EKtot= 8.4316 SC_EPtot = 0.0000 - SC_BOND= 2.5121 SC_ANGLE= 2.2276 SC_DIHED = 8.7448 - SC_14NB= 0.4816 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 295.53 PRESS = 0.0 - Etot = -15483.3260 EKtot = 3488.1021 EPtot = -18971.4280 - BOND = 33.8927 ANGLE = 16.7708 DIHED = 27.3211 - 1-4 NB = 16.6239 1-4 EEL = -647.5845 VDWAALS = 2887.7716 - EELEC = -21306.2238 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59967.5561 - Density = 0.9899 - DV/DL = -26.3465 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 295.34 PRESS = 0.0 - Etot = -15479.3519 EKtot = 3492.0762 EPtot = -18971.4280 - BOND = 33.8927 ANGLE = 16.7708 DIHED = 27.3211 - 1-4 NB = 16.6239 1-4 EEL = -647.5845 VDWAALS = 2887.7716 - EELEC = -21306.2238 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59967.5561 - Density = 0.9911 - DV/DL = -26.3465 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 304.88 - SC_Etot= 6.3614 SC_EKtot= 6.3614 SC_EPtot = 0.0000 - SC_BOND= 3.5649 SC_ANGLE= 3.4448 SC_DIHED = 8.9309 - SC_14NB= 0.9752 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 300.35 PRESS = 0.0 - Etot = -15481.0244 EKtot = 3545.0610 EPtot = -19026.0854 - BOND = 18.6844 ANGLE = 16.9134 DIHED = 23.0907 - 1-4 NB = 16.5169 1-4 EEL = -630.4001 VDWAALS = 2688.6236 - EELEC = -21159.5142 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60186.4683 - Density = 0.9863 - DV/DL = -39.9983 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 299.99 PRESS = 0.0 - Etot = -15479.0239 EKtot = 3547.0615 EPtot = -19026.0854 - BOND = 18.6844 ANGLE = 16.9134 DIHED = 23.0907 - 1-4 NB = 16.5169 1-4 EEL = -630.4001 VDWAALS = 2688.6236 - EELEC = -21159.5142 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60186.4683 - Density = 0.9875 - DV/DL = -39.9983 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 118.25 - SC_Etot= 2.4673 SC_EKtot= 2.4673 SC_EPtot = 0.0000 - SC_BOND= 4.1938 SC_ANGLE= 4.0864 SC_DIHED = 6.1294 - SC_14NB= 0.3906 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 296.08 PRESS = 0.0 - Etot = -15518.6584 EKtot = 3494.6304 EPtot = -19013.2888 - BOND = 26.0178 ANGLE = 23.8139 DIHED = 21.1810 - 1-4 NB = 18.9377 1-4 EEL = -643.9931 VDWAALS = 2792.9802 - EELEC = -21252.2263 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60158.2321 - Density = 0.9867 - DV/DL = -41.8801 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 296.23 PRESS = 0.0 - Etot = -15510.6938 EKtot = 3502.5950 EPtot = -19013.2888 - BOND = 26.0178 ANGLE = 23.8139 DIHED = 21.1810 - 1-4 NB = 18.9377 1-4 EEL = -643.9931 VDWAALS = 2792.9802 - EELEC = -21252.2263 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60158.2321 - Density = 0.9879 - DV/DL = -41.8801 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 391.99 - SC_Etot= 8.1792 SC_EKtot= 8.1792 SC_EPtot = 0.0000 - SC_BOND= 4.3904 SC_ANGLE= 7.1805 SC_DIHED = 6.2276 - SC_14NB= 3.0395 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 298.77 PRESS = 0.0 - Etot = -15489.1742 EKtot = 3526.3760 EPtot = -19015.5502 - BOND = 15.7100 ANGLE = 18.7669 DIHED = 18.8746 - 1-4 NB = 17.8026 1-4 EEL = -638.3568 VDWAALS = 2715.8305 - EELEC = -21164.1781 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60010.2686 - Density = 0.9892 - DV/DL = -37.6109 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 298.58 PRESS = 0.0 - Etot = -15485.1811 EKtot = 3530.3691 EPtot = -19015.5502 - BOND = 15.7100 ANGLE = 18.7669 DIHED = 18.8746 - 1-4 NB = 17.8026 1-4 EEL = -638.3568 VDWAALS = 2715.8305 - EELEC = -21164.1781 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60010.2686 - Density = 0.9904 - DV/DL = -37.6109 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 234.30 - SC_Etot= 4.8887 SC_EKtot= 4.8887 SC_EPtot = 0.0000 - SC_BOND= 5.2202 SC_ANGLE= 0.9732 SC_DIHED = 7.4832 - SC_14NB= 0.4220 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 293.48 PRESS = 0.0 - Etot = -15514.9118 EKtot = 3463.9780 EPtot = -18978.8899 - BOND = 16.6192 ANGLE = 21.9865 DIHED = 16.1096 - 1-4 NB = 15.9798 1-4 EEL = -641.9637 VDWAALS = 2823.4820 - EELEC = -21231.1032 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59946.8062 - Density = 0.9902 - DV/DL = -33.7714 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 293.52 PRESS = 0.0 - Etot = -15508.3134 EKtot = 3470.5764 EPtot = -18978.8899 - BOND = 16.6192 ANGLE = 21.9865 DIHED = 16.1096 - 1-4 NB = 15.9798 1-4 EEL = -641.9637 VDWAALS = 2823.4820 - EELEC = -21231.1032 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59946.8062 - Density = 0.9914 - DV/DL = -33.7714 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 323.84 - SC_Etot= 6.7571 SC_EKtot= 6.7571 SC_EPtot = 0.0000 - SC_BOND= 0.7581 SC_ANGLE= 3.1094 SC_DIHED = 7.3528 - SC_14NB= 0.4029 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 299.91 PRESS = 0.0 - Etot = -15360.7442 EKtot = 3539.7891 EPtot = -18900.5333 - BOND = 25.1050 ANGLE = 24.7532 DIHED = 16.2668 - 1-4 NB = 16.8446 1-4 EEL = -635.6351 VDWAALS = 2766.8888 - EELEC = -21114.7566 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59519.0191 - Density = 0.9973 - DV/DL = -32.4159 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 299.91 PRESS = 0.0 - Etot = -15354.4918 EKtot = 3546.0415 EPtot = -18900.5333 - BOND = 25.1050 ANGLE = 24.7532 DIHED = 16.2668 - 1-4 NB = 16.8446 1-4 EEL = -635.6351 VDWAALS = 2766.8888 - EELEC = -21114.7566 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59519.0191 - Density = 0.9986 - DV/DL = -32.4159 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 329.50 - SC_Etot= 6.8751 SC_EKtot= 6.8751 SC_EPtot = 0.0000 - SC_BOND= 3.7748 SC_ANGLE= 2.8403 SC_DIHED = 7.1347 - SC_14NB= 0.8990 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 300.68 PRESS = 0.0 - Etot = -15505.6639 EKtot = 3548.8564 EPtot = -19054.5204 - BOND = 22.8410 ANGLE = 20.1715 DIHED = 26.2398 - 1-4 NB = 13.0193 1-4 EEL = -642.5221 VDWAALS = 2837.4529 - EELEC = -21331.7229 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60147.7031 - Density = 0.9869 - DV/DL = -41.7989 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 300.58 PRESS = 0.0 - Etot = -15500.5399 EKtot = 3553.9805 EPtot = -19054.5204 - BOND = 22.8410 ANGLE = 20.1715 DIHED = 26.2398 - 1-4 NB = 13.0193 1-4 EEL = -642.5221 VDWAALS = 2837.4529 - EELEC = -21331.7229 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60147.7031 - Density = 0.9881 - DV/DL = -41.7989 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 266.03 - SC_Etot= 5.5508 SC_EKtot= 5.5508 SC_EPtot = 0.0000 - SC_BOND= 2.4194 SC_ANGLE= 3.4974 SC_DIHED = 4.5625 - SC_14NB= 0.3630 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 290.46 PRESS = 0.0 - Etot = -15441.8375 EKtot = 3428.2510 EPtot = -18870.0885 - BOND = 15.2849 ANGLE = 17.1407 DIHED = 20.0553 - 1-4 NB = 13.9146 1-4 EEL = -640.9975 VDWAALS = 2741.5813 - EELEC = -21037.0678 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60034.8944 - Density = 0.9888 - DV/DL = -43.3470 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 290.26 PRESS = 0.0 - Etot = -15438.0568 EKtot = 3432.0317 EPtot = -18870.0885 - BOND = 15.2849 ANGLE = 17.1407 DIHED = 20.0553 - 1-4 NB = 13.9146 1-4 EEL = -640.9975 VDWAALS = 2741.5813 - EELEC = -21037.0678 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60034.8944 - Density = 0.9900 - DV/DL = -43.3470 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 220.33 - SC_Etot= 4.5972 SC_EKtot= 4.5972 SC_EPtot = 0.0000 - SC_BOND= 2.1640 SC_ANGLE= 3.7247 SC_DIHED = 3.6798 - SC_14NB= 0.7066 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 291.10 PRESS = 0.0 - Etot = -15588.7932 EKtot = 3435.8066 EPtot = -19024.5998 - BOND = 20.7320 ANGLE = 19.3106 DIHED = 18.7602 - 1-4 NB = 16.0319 1-4 EEL = -638.9243 VDWAALS = 2785.4732 - EELEC = -21245.9834 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59859.7357 - Density = 0.9916 - DV/DL = -33.5714 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 291.09 PRESS = 0.0 - Etot = -15582.8183 EKtot = 3441.7815 EPtot = -19024.5998 - BOND = 20.7320 ANGLE = 19.3106 DIHED = 18.7602 - 1-4 NB = 16.0319 1-4 EEL = -638.9243 VDWAALS = 2785.4732 - EELEC = -21245.9834 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59859.7357 - Density = 0.9929 - DV/DL = -33.5714 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 333.54 - SC_Etot= 6.9595 SC_EKtot= 6.9595 SC_EPtot = 0.0000 - SC_BOND= 3.3138 SC_ANGLE= 2.3034 SC_DIHED = 7.3372 - SC_14NB= 0.6052 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 292.64 PRESS = 0.0 - Etot = -15552.5024 EKtot = 3453.9751 EPtot = -19006.4775 - BOND = 25.1668 ANGLE = 27.9116 DIHED = 18.6965 - 1-4 NB = 15.8933 1-4 EEL = -638.1249 VDWAALS = 2732.5628 - EELEC = -21188.5836 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60377.8335 - Density = 0.9831 - DV/DL = -30.7706 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 292.86 PRESS = 0.0 - Etot = -15543.7133 EKtot = 3462.7642 EPtot = -19006.4775 - BOND = 25.1668 ANGLE = 27.9116 DIHED = 18.6965 - 1-4 NB = 15.8933 1-4 EEL = -638.1249 VDWAALS = 2732.5628 - EELEC = -21188.5836 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60377.8335 - Density = 0.9843 - DV/DL = -30.7706 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 437.14 - SC_Etot= 9.1212 SC_EKtot= 9.1212 SC_EPtot = 0.0000 - SC_BOND= 1.6105 SC_ANGLE= 6.2800 SC_DIHED = 3.9056 - SC_14NB= 0.3654 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 309.71 PRESS = 0.0 - Etot = -15340.6688 EKtot = 3655.4792 EPtot = -18996.1480 - BOND = 23.0329 ANGLE = 19.6239 DIHED = 16.1408 - 1-4 NB = 15.3812 1-4 EEL = -639.5465 VDWAALS = 2764.6908 - EELEC = -21195.4711 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60319.4972 - Density = 0.9841 - DV/DL = -31.1579 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 310.07 PRESS = 0.0 - Etot = -15329.9441 EKtot = 3666.2039 EPtot = -18996.1480 - BOND = 23.0329 ANGLE = 19.6239 DIHED = 16.1408 - 1-4 NB = 15.3812 1-4 EEL = -639.5465 VDWAALS = 2764.6908 - EELEC = -21195.4711 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60319.4972 - Density = 0.9853 - DV/DL = -31.1579 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 565.17 - SC_Etot= 11.7926 SC_EKtot= 11.7926 SC_EPtot = 0.0000 - SC_BOND= 2.9283 SC_ANGLE= 4.2005 SC_DIHED = 2.9869 - SC_14NB= 0.3584 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 293.30 PRESS = 0.0 - Etot = -15531.9145 EKtot = 3461.7734 EPtot = -18993.6880 - BOND = 17.5322 ANGLE = 22.1975 DIHED = 15.8170 - 1-4 NB = 17.3524 1-4 EEL = -647.8711 VDWAALS = 2750.8873 - EELEC = -21169.6033 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60421.1680 - Density = 0.9824 - DV/DL = -36.5478 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 293.51 PRESS = 0.0 - Etot = -15523.2637 EKtot = 3470.4243 EPtot = -18993.6880 - BOND = 17.5322 ANGLE = 22.1975 DIHED = 15.8170 - 1-4 NB = 17.3524 1-4 EEL = -647.8711 VDWAALS = 2750.8873 - EELEC = -21169.6033 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60421.1680 - Density = 0.9836 - DV/DL = -36.5478 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 460.14 - SC_Etot= 9.6010 SC_EKtot= 9.6010 SC_EPtot = 0.0000 - SC_BOND= 2.5597 SC_ANGLE= 5.0766 SC_DIHED = 4.5465 - SC_14NB= 0.4263 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 302.19 PRESS = 0.0 - Etot = -15483.7557 EKtot = 3566.7429 EPtot = -19050.4987 - BOND = 25.0037 ANGLE = 18.4662 DIHED = 19.5539 - 1-4 NB = 14.8783 1-4 EEL = -641.4562 VDWAALS = 2847.0554 - EELEC = -21334.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59817.5488 - Density = 0.9923 - DV/DL = -46.2993 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 302.04 PRESS = 0.0 - Etot = -15479.2509 EKtot = 3571.2478 EPtot = -19050.4987 - BOND = 25.0037 ANGLE = 18.4662 DIHED = 19.5539 - 1-4 NB = 14.8783 1-4 EEL = -641.4562 VDWAALS = 2847.0554 - EELEC = -21334.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59817.5488 - Density = 0.9936 - DV/DL = -46.2993 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 246.47 - SC_Etot= 5.1428 SC_EKtot= 5.1428 SC_EPtot = 0.0000 - SC_BOND= 1.6098 SC_ANGLE= 1.2203 SC_DIHED = 5.1146 - SC_14NB= 0.7276 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 294.25 PRESS = 0.0 - Etot = -15562.3719 EKtot = 3472.9919 EPtot = -19035.3639 - BOND = 26.1148 ANGLE = 17.0446 DIHED = 15.8371 - 1-4 NB = 12.6961 1-4 EEL = -642.8049 VDWAALS = 2729.6992 - EELEC = -21193.9508 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60259.6893 - Density = 0.9851 - DV/DL = -35.6185 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 294.01 PRESS = 0.0 - Etot = -15559.1056 EKtot = 3476.2583 EPtot = -19035.3639 - BOND = 26.1148 ANGLE = 17.0446 DIHED = 15.8371 - 1-4 NB = 12.6961 1-4 EEL = -642.8049 VDWAALS = 2729.6992 - EELEC = -21193.9508 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60259.6893 - Density = 0.9863 - DV/DL = -35.6185 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 178.21 - SC_Etot= 3.7184 SC_EKtot= 3.7184 SC_EPtot = 0.0000 - SC_BOND= 6.1589 SC_ANGLE= 3.9333 SC_DIHED = 3.0967 - SC_14NB= 0.7666 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 288.70 PRESS = 0.0 - Etot = -15655.3315 EKtot = 3407.5330 EPtot = -19062.8645 - BOND = 18.7965 ANGLE = 14.6550 DIHED = 19.6189 - 1-4 NB = 14.2327 1-4 EEL = -642.0569 VDWAALS = 2826.8302 - EELEC = -21314.9409 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60348.1189 - Density = 0.9836 - DV/DL = -36.2875 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 288.72 PRESS = 0.0 - Etot = -15649.1050 EKtot = 3413.7595 EPtot = -19062.8645 - BOND = 18.7965 ANGLE = 14.6550 DIHED = 19.6189 - 1-4 NB = 14.2327 1-4 EEL = -642.0569 VDWAALS = 2826.8302 - EELEC = -21314.9409 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60348.1189 - Density = 0.9848 - DV/DL = -36.2875 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 340.79 - SC_Etot= 7.1109 SC_EKtot= 7.1109 SC_EPtot = 0.0000 - SC_BOND= 4.2462 SC_ANGLE= 2.5458 SC_DIHED = 5.2191 - SC_14NB= 0.5824 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 300.35 PRESS = 0.0 - Etot = -15443.1269 EKtot = 3545.0574 EPtot = -18988.1843 - BOND = 19.8165 ANGLE = 16.6256 DIHED = 20.2548 - 1-4 NB = 15.6442 1-4 EEL = -646.2581 VDWAALS = 2822.1231 - EELEC = -21236.3904 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60678.2061 - Density = 0.9783 - DV/DL = -34.3114 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 300.21 PRESS = 0.0 - Etot = -15438.5512 EKtot = 3549.6331 EPtot = -18988.1843 - BOND = 19.8165 ANGLE = 16.6256 DIHED = 20.2548 - 1-4 NB = 15.6442 1-4 EEL = -646.2581 VDWAALS = 2822.1231 - EELEC = -21236.3904 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60678.2061 - Density = 0.9795 - DV/DL = -34.3114 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 239.54 - SC_Etot= 4.9982 SC_EKtot= 4.9982 SC_EPtot = 0.0000 - SC_BOND= 2.6432 SC_ANGLE= 2.0959 SC_DIHED = 5.2586 - SC_14NB= 0.7972 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 303.42 PRESS = 0.0 - Etot = -15397.5203 EKtot = 3581.2554 EPtot = -18978.7756 - BOND = 16.0890 ANGLE = 22.9827 DIHED = 18.3799 - 1-4 NB = 16.0396 1-4 EEL = -642.4335 VDWAALS = 2656.4692 - EELEC = -21066.3026 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60721.6942 - Density = 0.9776 - DV/DL = -25.9026 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 303.48 PRESS = 0.0 - Etot = -15390.4705 EKtot = 3588.3052 EPtot = -18978.7756 - BOND = 16.0890 ANGLE = 22.9827 DIHED = 18.3799 - 1-4 NB = 16.0396 1-4 EEL = -642.4335 VDWAALS = 2656.4692 - EELEC = -21066.3026 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60721.6942 - Density = 0.9788 - DV/DL = -25.9026 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 418.72 - SC_Etot= 8.7369 SC_EKtot= 8.7369 SC_EPtot = 0.0000 - SC_BOND= 2.0579 SC_ANGLE= 4.2970 SC_DIHED = 5.7900 - SC_14NB= 0.2831 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 298.41 PRESS = 0.0 - Etot = -15381.3151 EKtot = 3522.0562 EPtot = -18903.3712 - BOND = 18.3935 ANGLE = 26.8713 DIHED = 17.9629 - 1-4 NB = 16.5504 1-4 EEL = -640.7786 VDWAALS = 2782.6377 - EELEC = -21125.0083 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60305.7327 - Density = 0.9843 - DV/DL = -35.0143 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 298.56 PRESS = 0.0 - Etot = -15373.2077 EKtot = 3530.1636 EPtot = -18903.3712 - BOND = 18.3935 ANGLE = 26.8713 DIHED = 17.9629 - 1-4 NB = 16.5504 1-4 EEL = -640.7786 VDWAALS = 2782.6377 - EELEC = -21125.0083 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60305.7327 - Density = 0.9855 - DV/DL = -35.0143 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 401.47 - SC_Etot= 8.3768 SC_EKtot= 8.3768 SC_EPtot = 0.0000 - SC_BOND= 2.4483 SC_ANGLE= 4.5040 SC_DIHED = 4.9944 - SC_14NB= 0.4455 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 300.08 PRESS = 0.0 - Etot = -15506.0591 EKtot = 3541.8179 EPtot = -19047.8770 - BOND = 23.4124 ANGLE = 16.8913 DIHED = 18.6295 - 1-4 NB = 16.5842 1-4 EEL = -642.3074 VDWAALS = 2695.0151 - EELEC = -21176.1020 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59996.1614 - Density = 0.9894 - DV/DL = -45.6599 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 299.78 PRESS = 0.0 - Etot = -15503.3027 EKtot = 3544.5742 EPtot = -19047.8770 - BOND = 23.4124 ANGLE = 16.8913 DIHED = 18.6295 - 1-4 NB = 16.5842 1-4 EEL = -642.3074 VDWAALS = 2695.0151 - EELEC = -21176.1020 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59996.1614 - Density = 0.9906 - DV/DL = -45.6599 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 198.82 - SC_Etot= 4.1484 SC_EKtot= 4.1484 SC_EPtot = 0.0000 - SC_BOND= 6.6651 SC_ANGLE= 3.6022 SC_DIHED = 6.4247 - SC_14NB= 0.4254 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 291.92 PRESS = 0.0 - Etot = -15722.4859 EKtot = 3445.4802 EPtot = -19167.9662 - BOND = 25.3630 ANGLE = 14.8881 DIHED = 15.2547 - 1-4 NB = 14.0234 1-4 EEL = -634.8958 VDWAALS = 2802.6598 - EELEC = -21405.2594 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60020.5788 - Density = 0.9890 - DV/DL = -22.4358 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 291.59 PRESS = 0.0 - Etot = -15720.3155 EKtot = 3447.6506 EPtot = -19167.9662 - BOND = 25.3630 ANGLE = 14.8881 DIHED = 15.2547 - 1-4 NB = 14.0234 1-4 EEL = -634.8958 VDWAALS = 2802.6598 - EELEC = -21405.2594 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60020.5788 - Density = 0.9902 - DV/DL = -22.4358 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 227.20 - SC_Etot= 4.7407 SC_EKtot= 4.7407 SC_EPtot = 0.0000 - SC_BOND= 3.3789 SC_ANGLE= 3.1211 SC_DIHED = 8.4732 - SC_14NB= 0.1266 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 297.16 PRESS = 0.0 - Etot = -15524.4001 EKtot = 3507.3892 EPtot = -19031.7892 - BOND = 19.2414 ANGLE = 23.1105 DIHED = 21.9942 - 1-4 NB = 15.9305 1-4 EEL = -639.5702 VDWAALS = 2814.1092 - EELEC = -21286.6048 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59921.9839 - Density = 0.9906 - DV/DL = -41.2818 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 296.93 PRESS = 0.0 - Etot = -15520.9670 EKtot = 3510.8223 EPtot = -19031.7892 - BOND = 19.2414 ANGLE = 23.1105 DIHED = 21.9942 - 1-4 NB = 15.9305 1-4 EEL = -639.5702 VDWAALS = 2814.1092 - EELEC = -21286.6048 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59921.9839 - Density = 0.9918 - DV/DL = -41.2818 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 185.42 - SC_Etot= 3.8688 SC_EKtot= 3.8688 SC_EPtot = 0.0000 - SC_BOND= 2.8213 SC_ANGLE= 1.7537 SC_DIHED = 4.8614 - SC_14NB= 0.4506 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 295.38 PRESS = 0.0 - Etot = -15680.1758 EKtot = 3486.3472 EPtot = -19166.5230 - BOND = 16.3818 ANGLE = 18.9483 DIHED = 15.6119 - 1-4 NB = 15.7543 1-4 EEL = -640.4346 VDWAALS = 2921.1198 - EELEC = -21513.9044 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59791.2964 - Density = 0.9928 - DV/DL = -39.8212 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 295.19 PRESS = 0.0 - Etot = -15676.2183 EKtot = 3490.3047 EPtot = -19166.5230 - BOND = 16.3818 ANGLE = 18.9483 DIHED = 15.6119 - 1-4 NB = 15.7543 1-4 EEL = -640.4346 VDWAALS = 2921.1198 - EELEC = -21513.9044 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59791.2964 - Density = 0.9940 - DV/DL = -39.8212 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 329.70 - SC_Etot= 6.8793 SC_EKtot= 6.8793 SC_EPtot = 0.0000 - SC_BOND= 3.1323 SC_ANGLE= 5.2375 SC_DIHED = 3.3150 - SC_14NB= 0.7969 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 297.89 PRESS = 0.0 - Etot = -15597.6152 EKtot = 3516.0115 EPtot = -19113.6267 - BOND = 25.0035 ANGLE = 20.7236 DIHED = 16.0969 - 1-4 NB = 15.1142 1-4 EEL = -635.6928 VDWAALS = 2836.3049 - EELEC = -21391.1770 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60564.1225 - Density = 0.9801 - DV/DL = -26.4230 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 297.63 PRESS = 0.0 - Etot = -15594.4716 EKtot = 3519.1550 EPtot = -19113.6267 - BOND = 25.0035 ANGLE = 20.7236 DIHED = 16.0969 - 1-4 NB = 15.1142 1-4 EEL = -635.6928 VDWAALS = 2836.3049 - EELEC = -21391.1770 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60564.1225 - Density = 0.9813 - DV/DL = -26.4230 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 165.94 - SC_Etot= 3.4624 SC_EKtot= 3.4624 SC_EPtot = 0.0000 - SC_BOND= 3.5026 SC_ANGLE= 3.8929 SC_DIHED = 4.0871 - SC_14NB= 0.3245 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 296.88 PRESS = 0.0 - Etot = -15496.5738 EKtot = 3504.0537 EPtot = -19000.6275 - BOND = 18.7528 ANGLE = 17.6602 DIHED = 9.4668 - 1-4 NB = 15.0517 1-4 EEL = -637.9066 VDWAALS = 2695.9960 - EELEC = -21119.6485 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60217.1831 - Density = 0.9858 - DV/DL = -38.3814 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 296.82 PRESS = 0.0 - Etot = -15491.0909 EKtot = 3509.5366 EPtot = -19000.6275 - BOND = 18.7528 ANGLE = 17.6602 DIHED = 9.4668 - 1-4 NB = 15.0517 1-4 EEL = -637.9066 VDWAALS = 2695.9960 - EELEC = -21119.6485 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60217.1831 - Density = 0.9870 - DV/DL = -38.3814 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 281.94 - SC_Etot= 5.8829 SC_EKtot= 5.8829 SC_EPtot = 0.0000 - SC_BOND= 1.4462 SC_ANGLE= 1.9901 SC_DIHED = 3.9731 - SC_14NB= 0.5867 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 299.62 PRESS = 0.0 - Etot = -15503.4685 EKtot = 3536.3818 EPtot = -19039.8504 - BOND = 20.9508 ANGLE = 19.4628 DIHED = 17.3158 - 1-4 NB = 14.3411 1-4 EEL = -638.2393 VDWAALS = 2731.9222 - EELEC = -21205.6037 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59622.7409 - Density = 0.9956 - DV/DL = -39.5645 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 299.36 PRESS = 0.0 - Etot = -15500.2405 EKtot = 3539.6099 EPtot = -19039.8504 - BOND = 20.9508 ANGLE = 19.4628 DIHED = 17.3158 - 1-4 NB = 14.3411 1-4 EEL = -638.2393 VDWAALS = 2731.9222 - EELEC = -21205.6037 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59622.7409 - Density = 0.9968 - DV/DL = -39.5645 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 186.10 - SC_Etot= 3.8832 SC_EKtot= 3.8832 SC_EPtot = 0.0000 - SC_BOND= 1.7231 SC_ANGLE= 3.4285 SC_DIHED = 8.9001 - SC_14NB= 0.7224 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 299.87 PRESS = 0.0 - Etot = -15530.9170 EKtot = 3539.3203 EPtot = -19070.2373 - BOND = 21.8653 ANGLE = 12.0211 DIHED = 25.7425 - 1-4 NB = 15.4145 1-4 EEL = -643.5038 VDWAALS = 2763.5131 - EELEC = -21265.2899 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59566.0124 - Density = 0.9965 - DV/DL = -39.3959 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 299.83 PRESS = 0.0 - Etot = -15525.1523 EKtot = 3545.0850 EPtot = -19070.2373 - BOND = 21.8653 ANGLE = 12.0211 DIHED = 25.7425 - 1-4 NB = 15.4145 1-4 EEL = -643.5038 VDWAALS = 2763.5131 - EELEC = -21265.2899 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59566.0124 - Density = 0.9978 - DV/DL = -39.3959 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 344.92 - SC_Etot= 7.1970 SC_EKtot= 7.1970 SC_EPtot = 0.0000 - SC_BOND= 3.0680 SC_ANGLE= 4.0777 SC_DIHED = 3.1725 - SC_14NB= 0.3266 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 295.33 PRESS = 0.0 - Etot = -15616.5323 EKtot = 3485.7158 EPtot = -19102.2481 - BOND = 18.5680 ANGLE = 19.7724 DIHED = 15.4669 - 1-4 NB = 14.0940 1-4 EEL = -635.9381 VDWAALS = 2804.0577 - EELEC = -21338.2691 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59105.1311 - Density = 1.0043 - DV/DL = -25.5642 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 295.20 PRESS = 0.0 - Etot = -15611.9097 EKtot = 3490.3384 EPtot = -19102.2481 - BOND = 18.5680 ANGLE = 19.7724 DIHED = 15.4669 - 1-4 NB = 14.0940 1-4 EEL = -635.9381 VDWAALS = 2804.0577 - EELEC = -21338.2691 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59105.1311 - Density = 1.0055 - DV/DL = -25.5642 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 246.01 - SC_Etot= 5.1331 SC_EKtot= 5.1331 SC_EPtot = 0.0000 - SC_BOND= 1.5759 SC_ANGLE= 3.2056 SC_DIHED = 4.9143 - SC_14NB= 0.7440 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 299.87 PRESS = 0.0 - Etot = -15604.3875 EKtot = 3539.3730 EPtot = -19143.7606 - BOND = 19.9297 ANGLE = 18.8857 DIHED = 14.4879 - 1-4 NB = 14.7907 1-4 EEL = -639.6989 VDWAALS = 2653.5401 - EELEC = -21225.6959 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59746.5667 - Density = 0.9935 - DV/DL = -25.8987 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 299.77 PRESS = 0.0 - Etot = -15599.3421 EKtot = 3544.4185 EPtot = -19143.7606 - BOND = 19.9297 ANGLE = 18.8857 DIHED = 14.4879 - 1-4 NB = 14.7907 1-4 EEL = -639.6989 VDWAALS = 2653.5401 - EELEC = -21225.6959 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59746.5667 - Density = 0.9947 - DV/DL = -25.8987 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 282.58 - SC_Etot= 5.8961 SC_EKtot= 5.8961 SC_EPtot = 0.0000 - SC_BOND= 7.6764 SC_ANGLE= 4.6545 SC_DIHED = 7.2622 - SC_14NB= 1.0219 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 295.16 PRESS = 0.0 - Etot = -15598.6286 EKtot = 3483.7354 EPtot = -19082.3639 - BOND = 18.0105 ANGLE = 26.0097 DIHED = 16.8880 - 1-4 NB = 14.8646 1-4 EEL = -635.8575 VDWAALS = 2959.3768 - EELEC = -21481.6560 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59871.3117 - Density = 0.9915 - DV/DL = -35.9464 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 295.44 PRESS = 0.0 - Etot = -15589.1877 EKtot = 3493.1763 EPtot = -19082.3639 - BOND = 18.0105 ANGLE = 26.0097 DIHED = 16.8880 - 1-4 NB = 14.8646 1-4 EEL = -635.8575 VDWAALS = 2959.3768 - EELEC = -21481.6560 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59871.3117 - Density = 0.9927 - DV/DL = -35.9464 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 494.34 - SC_Etot= 10.3146 SC_EKtot= 10.3146 SC_EPtot = 0.0000 - SC_BOND= 4.1699 SC_ANGLE= 4.3076 SC_DIHED = 3.2408 - SC_14NB= 0.2983 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 302.27 PRESS = 0.0 - Etot = -15549.4154 EKtot = 3567.6167 EPtot = -19117.0321 - BOND = 20.4680 ANGLE = 22.6634 DIHED = 14.3860 - 1-4 NB = 15.0189 1-4 EEL = -638.2500 VDWAALS = 2733.9798 - EELEC = -21285.2983 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60016.7416 - Density = 0.9891 - DV/DL = -32.7342 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 302.59 PRESS = 0.0 - Etot = -15539.3143 EKtot = 3577.7178 EPtot = -19117.0321 - BOND = 20.4680 ANGLE = 22.6634 DIHED = 14.3860 - 1-4 NB = 15.0189 1-4 EEL = -638.2500 VDWAALS = 2733.9798 - EELEC = -21285.2983 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60016.7416 - Density = 0.9903 - DV/DL = -32.7342 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 539.28 - SC_Etot= 11.2523 SC_EKtot= 11.2523 SC_EPtot = 0.0000 - SC_BOND= 6.1292 SC_ANGLE= 2.0334 SC_DIHED = 4.1018 - SC_14NB= 0.6423 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 294.87 PRESS = 0.0 - Etot = -15571.1283 EKtot = 3480.3369 EPtot = -19051.4652 - BOND = 28.8252 ANGLE = 17.9764 DIHED = 20.6948 - 1-4 NB = 13.5356 1-4 EEL = -632.2487 VDWAALS = 2711.5361 - EELEC = -21211.7847 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59972.7220 - Density = 0.9898 - DV/DL = -39.1005 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 295.03 PRESS = 0.0 - Etot = -15563.1342 EKtot = 3488.3311 EPtot = -19051.4652 - BOND = 28.8252 ANGLE = 17.9764 DIHED = 20.6948 - 1-4 NB = 13.5356 1-4 EEL = -632.2487 VDWAALS = 2711.5361 - EELEC = -21211.7847 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59972.7220 - Density = 0.9910 - DV/DL = -39.1005 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 385.91 - SC_Etot= 8.0523 SC_EKtot= 8.0523 SC_EPtot = 0.0000 - SC_BOND= 1.9791 SC_ANGLE= 1.9799 SC_DIHED = 6.7583 - SC_14NB= 0.3240 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 293.01 PRESS = 0.0 - Etot = -15544.7522 EKtot = 3458.3965 EPtot = -19003.1486 - BOND = 21.6356 ANGLE = 21.2770 DIHED = 16.8650 - 1-4 NB = 15.8283 1-4 EEL = -643.6537 VDWAALS = 2757.2044 - EELEC = -21192.3053 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60317.9341 - Density = 0.9841 - DV/DL = -15.4844 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 293.05 PRESS = 0.0 - Etot = -15538.1513 EKtot = 3464.9973 EPtot = -19003.1486 - BOND = 21.6356 ANGLE = 21.2770 DIHED = 16.8650 - 1-4 NB = 15.8283 1-4 EEL = -643.6537 VDWAALS = 2757.2044 - EELEC = -21192.3053 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60317.9341 - Density = 0.9853 - DV/DL = -15.4844 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 408.11 - SC_Etot= 8.5155 SC_EKtot= 8.5155 SC_EPtot = 0.0000 - SC_BOND= 3.2462 SC_ANGLE= 1.5058 SC_DIHED = 2.9768 - SC_14NB= 0.6240 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 298.92 PRESS = 0.0 - Etot = -15436.4752 EKtot = 3528.0754 EPtot = -18964.5507 - BOND = 30.8659 ANGLE = 23.8848 DIHED = 20.5032 - 1-4 NB = 16.1725 1-4 EEL = -641.3805 VDWAALS = 2686.1711 - EELEC = -21100.7676 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60736.9716 - Density = 0.9773 - DV/DL = -36.8837 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 298.59 PRESS = 0.0 - Etot = -15434.1029 EKtot = 3530.4478 EPtot = -18964.5507 - BOND = 30.8659 ANGLE = 23.8848 DIHED = 20.5032 - 1-4 NB = 16.1725 1-4 EEL = -641.3805 VDWAALS = 2686.1711 - EELEC = -21100.7676 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60736.9716 - Density = 0.9785 - DV/DL = -36.8837 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 130.82 - SC_Etot= 2.7296 SC_EKtot= 2.7296 SC_EPtot = 0.0000 - SC_BOND= 5.0765 SC_ANGLE= 3.5969 SC_DIHED = 4.4421 - SC_14NB= 0.9440 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 298.13 PRESS = 0.0 - Etot = -15454.2738 EKtot = 3518.8159 EPtot = -18973.0897 - BOND = 19.2338 ANGLE = 15.9323 DIHED = 25.2517 - 1-4 NB = 14.4468 1-4 EEL = -638.9452 VDWAALS = 2928.7356 - EELEC = -21337.7447 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60795.9739 - Density = 0.9764 - DV/DL = -32.4095 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 297.99 PRESS = 0.0 - Etot = -15449.6991 EKtot = 3523.3906 EPtot = -18973.0897 - BOND = 19.2338 ANGLE = 15.9323 DIHED = 25.2517 - 1-4 NB = 14.4468 1-4 EEL = -638.9452 VDWAALS = 2928.7356 - EELEC = -21337.7447 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60795.9739 - Density = 0.9776 - DV/DL = -32.4095 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 227.45 - SC_Etot= 4.7460 SC_EKtot= 4.7460 SC_EPtot = 0.0000 - SC_BOND= 5.6068 SC_ANGLE= 5.1182 SC_DIHED = 5.2113 - SC_14NB= 0.3696 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 291.18 PRESS = 0.0 - Etot = -15604.1527 EKtot = 3436.7266 EPtot = -19040.8792 - BOND = 15.2700 ANGLE = 19.6122 DIHED = 14.1766 - 1-4 NB = 14.7621 1-4 EEL = -634.0951 VDWAALS = 2737.4475 - EELEC = -21208.0524 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60765.7510 - Density = 0.9769 - DV/DL = -43.8578 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 291.32 PRESS = 0.0 - Etot = -15596.3238 EKtot = 3444.5554 EPtot = -19040.8792 - BOND = 15.2700 ANGLE = 19.6122 DIHED = 14.1766 - 1-4 NB = 14.7621 1-4 EEL = -634.0951 VDWAALS = 2737.4475 - EELEC = -21208.0524 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60765.7510 - Density = 0.9781 - DV/DL = -43.8578 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 446.44 - SC_Etot= 9.3152 SC_EKtot= 9.3152 SC_EPtot = 0.0000 - SC_BOND= 5.3286 SC_ANGLE= 4.7802 SC_DIHED = 5.3858 - SC_14NB= 0.3729 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 299.65 PRESS = 0.0 - Etot = -15449.7508 EKtot = 3536.7742 EPtot = -18986.5250 - BOND = 19.5108 ANGLE = 18.4999 DIHED = 19.4278 - 1-4 NB = 13.3554 1-4 EEL = -640.2447 VDWAALS = 2720.6029 - EELEC = -21137.6771 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60357.3710 - Density = 0.9835 - DV/DL = -39.4939 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 299.75 PRESS = 0.0 - Etot = -15442.4019 EKtot = 3544.1230 EPtot = -18986.5250 - BOND = 19.5108 ANGLE = 18.4999 DIHED = 19.4278 - 1-4 NB = 13.3554 1-4 EEL = -640.2447 VDWAALS = 2720.6029 - EELEC = -21137.6771 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60357.3710 - Density = 0.9847 - DV/DL = -39.4939 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 430.13 - SC_Etot= 8.9749 SC_EKtot= 8.9749 SC_EPtot = 0.0000 - SC_BOND= 3.6700 SC_ANGLE= 1.6844 SC_DIHED = 7.2576 - SC_14NB= 1.0881 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 296.31 PRESS = 0.0 - Etot = -15462.3998 EKtot = 3497.3257 EPtot = -18959.7254 - BOND = 19.5857 ANGLE = 19.6562 DIHED = 17.7758 - 1-4 NB = 13.4003 1-4 EEL = -639.8282 VDWAALS = 2773.7323 - EELEC = -21164.0474 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60563.0990 - Density = 0.9801 - DV/DL = -42.4181 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 296.11 PRESS = 0.0 - Etot = -15458.6339 EKtot = 3501.0916 EPtot = -18959.7254 - BOND = 19.5857 ANGLE = 19.6562 DIHED = 17.7758 - 1-4 NB = 13.4003 1-4 EEL = -639.8282 VDWAALS = 2773.7323 - EELEC = -21164.0474 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60563.0990 - Density = 0.9813 - DV/DL = -42.4181 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 194.25 - SC_Etot= 4.0530 SC_EKtot= 4.0530 SC_EPtot = 0.0000 - SC_BOND= 4.0244 SC_ANGLE= 5.3562 SC_DIHED = 3.1893 - SC_14NB= 0.4127 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 296.38 PRESS = 0.0 - Etot = -15591.1960 EKtot = 3498.1453 EPtot = -19089.3413 - BOND = 24.9035 ANGLE = 26.2025 DIHED = 16.9405 - 1-4 NB = 18.3477 1-4 EEL = -646.8279 VDWAALS = 2753.2269 - EELEC = -21282.1345 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59756.7531 - Density = 0.9934 - DV/DL = -36.6269 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 296.27 PRESS = 0.0 - Etot = -15586.3210 EKtot = 3503.0203 EPtot = -19089.3413 - BOND = 24.9035 ANGLE = 26.2025 DIHED = 16.9405 - 1-4 NB = 18.3477 1-4 EEL = -646.8279 VDWAALS = 2753.2269 - EELEC = -21282.1345 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59756.7531 - Density = 0.9946 - DV/DL = -36.6269 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 248.03 - SC_Etot= 5.1753 SC_EKtot= 5.1753 SC_EPtot = 0.0000 - SC_BOND= 4.3896 SC_ANGLE= 6.5601 SC_DIHED = 3.7145 - SC_14NB= 0.2972 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 295.47 PRESS = 0.0 - Etot = -15542.2507 EKtot = 3487.4324 EPtot = -19029.6831 - BOND = 21.5267 ANGLE = 15.5552 DIHED = 21.8951 - 1-4 NB = 14.7779 1-4 EEL = -642.4733 VDWAALS = 2842.0083 - EELEC = -21302.9730 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59991.0810 - Density = 0.9895 - DV/DL = -31.6282 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 295.70 PRESS = 0.0 - Etot = -15533.3601 EKtot = 3496.3230 EPtot = -19029.6831 - BOND = 21.5267 ANGLE = 15.5552 DIHED = 21.8951 - 1-4 NB = 14.7779 1-4 EEL = -642.4733 VDWAALS = 2842.0083 - EELEC = -21302.9730 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59991.0810 - Density = 0.9907 - DV/DL = -31.6282 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 456.26 - SC_Etot= 9.5202 SC_EKtot= 9.5202 SC_EPtot = 0.0000 - SC_BOND= 1.1078 SC_ANGLE= 4.3845 SC_DIHED = 2.7915 - SC_14NB= 0.6796 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 303.43 PRESS = 0.0 - Etot = -15511.2310 EKtot = 3581.3188 EPtot = -19092.5499 - BOND = 22.0770 ANGLE = 22.2085 DIHED = 19.1027 - 1-4 NB = 16.7938 1-4 EEL = -633.4854 VDWAALS = 2752.1690 - EELEC = -21291.4155 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60188.4712 - Density = 0.9862 - DV/DL = -29.3084 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 303.45 PRESS = 0.0 - Etot = -15504.6378 EKtot = 3587.9121 EPtot = -19092.5499 - BOND = 22.0770 ANGLE = 22.2085 DIHED = 19.1027 - 1-4 NB = 16.7938 1-4 EEL = -633.4854 VDWAALS = 2752.1690 - EELEC = -21291.4155 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60188.4712 - Density = 0.9874 - DV/DL = -29.3084 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 318.29 - SC_Etot= 6.6412 SC_EKtot= 6.6412 SC_EPtot = 0.0000 - SC_BOND= 1.7550 SC_ANGLE= 2.0439 SC_DIHED = 4.1883 - SC_14NB= 0.6777 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 294.38 PRESS = 0.0 - Etot = -15654.1872 EKtot = 3474.5037 EPtot = -19128.6908 - BOND = 22.0364 ANGLE = 18.6184 DIHED = 22.2599 - 1-4 NB = 13.2945 1-4 EEL = -636.3355 VDWAALS = 2742.4661 - EELEC = -21311.0306 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60010.4500 - Density = 0.9892 - DV/DL = -37.2032 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 294.37 PRESS = 0.0 - Etot = -15648.0878 EKtot = 3480.6030 EPtot = -19128.6908 - BOND = 22.0364 ANGLE = 18.6184 DIHED = 22.2599 - 1-4 NB = 13.2945 1-4 EEL = -636.3355 VDWAALS = 2742.4661 - EELEC = -21311.0306 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60010.4500 - Density = 0.9904 - DV/DL = -37.2032 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 324.31 - SC_Etot= 6.7668 SC_EKtot= 6.7668 SC_EPtot = 0.0000 - SC_BOND= 3.0893 SC_ANGLE= 4.7298 SC_DIHED = 4.8996 - SC_14NB= 0.4095 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 297.90 PRESS = 0.0 - Etot = -15518.2098 EKtot = 3516.0908 EPtot = -19034.3006 - BOND = 20.5930 ANGLE = 20.1838 DIHED = 18.0101 - 1-4 NB = 15.0849 1-4 EEL = -639.5161 VDWAALS = 2786.8930 - EELEC = -21255.5492 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60156.9859 - Density = 0.9868 - DV/DL = -35.7717 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.87 PRESS = 0.0 - Etot = 78.9202 EKtot = 45.6678 EPtot = 65.5490 - BOND = 3.9210 ANGLE = 3.6226 DIHED = 3.4283 - 1-4 NB = 1.4080 1-4 EEL = 4.2941 VDWAALS = 70.0079 - EELEC = 109.4588 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 387.5570 - Density = 0.0064 - DV/DL = 7.4857 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 297.84 PRESS = 0.0 - Etot = -15512.7012 EKtot = 3521.5994 EPtot = -19034.3006 - BOND = 20.5930 ANGLE = 20.1838 DIHED = 18.0101 - 1-4 NB = 15.0849 1-4 EEL = -639.5161 VDWAALS = 2786.8930 - EELEC = -21255.5492 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60156.9859 - Density = 0.9880 - DV/DL = -35.7717 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 299.20 - SC_Etot= 18.3838 SC_EKtot= 6.2430 SC_EPtot = 12.1408 - SC_BOND= 2.8706 SC_ANGLE= 3.4129 SC_DIHED = 5.3532 - SC_14NB= 0.6267 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.87 PRESS = 0.0 - Etot = 78.9809 EKtot = 45.7343 EPtot = 65.5490 - BOND = 3.9210 ANGLE = 3.6226 DIHED = 3.4283 - 1-4 NB = 1.4080 1-4 EEL = 4.2941 VDWAALS = 70.0079 - EELEC = 109.4588 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 387.5570 - Density = 0.0064 - DV/DL = 7.4857 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 94.17 - SC_Etot= 3.4043 SC_EKtot= 1.9648 SC_EPtot = 2.7788 - SC_BOND= 1.5409 SC_ANGLE= 1.4704 SC_DIHED = 1.5421 - SC_14NB= 0.2930 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.87 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -35.4136 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3353 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -35.4136 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 298.60 PRESS = 0.0 - Etot = -15515.2143 EKtot = 3524.4045 EPtot = -19039.6188 - BOND = 21.4271 ANGLE = 15.1019 DIHED = 16.9575 - 1-4 NB = 15.0712 1-4 EEL = -639.2730 VDWAALS = 2833.0837 - EELEC = -21301.9872 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59551.7633 - Density = 0.9968 - DV/DL = -36.3002 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 298.40 PRESS = 0.0 - Etot = -15511.4018 EKtot = 3528.2170 EPtot = -19039.6188 - BOND = 21.4271 ANGLE = 15.1019 DIHED = 16.9575 - 1-4 NB = 15.0712 1-4 EEL = -639.2730 VDWAALS = 2833.0837 - EELEC = -21301.9872 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59551.7633 - Density = 0.9980 - DV/DL = -36.3002 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 199.92 - SC_Etot= 4.1714 SC_EKtot= 4.1714 SC_EPtot = 0.0000 - SC_BOND= 5.9813 SC_ANGLE= 5.8271 SC_DIHED = 4.3277 - SC_14NB= 0.6244 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 298.30 PRESS = 0.0 - Etot = -15425.6253 EKtot = 3520.7788 EPtot = -18946.4041 - BOND = 18.1426 ANGLE = 21.9705 DIHED = 16.7903 - 1-4 NB = 15.6940 1-4 EEL = -643.5684 VDWAALS = 2758.9970 - EELEC = -21134.4301 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60037.6713 - Density = 0.9887 - DV/DL = -36.5286 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 298.39 PRESS = 0.0 - Etot = -15418.3499 EKtot = 3528.0542 EPtot = -18946.4041 - BOND = 18.1426 ANGLE = 21.9705 DIHED = 16.7903 - 1-4 NB = 15.6940 1-4 EEL = -643.5684 VDWAALS = 2758.9970 - EELEC = -21134.4301 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60037.6713 - Density = 0.9899 - DV/DL = -36.5286 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 359.52 - SC_Etot= 7.5017 SC_EKtot= 7.5017 SC_EPtot = 0.0000 - SC_BOND= 5.0537 SC_ANGLE= 5.1475 SC_DIHED = 5.5685 - SC_14NB= 0.2965 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 294.25 PRESS = 0.0 - Etot = -15558.2681 EKtot = 3473.0518 EPtot = -19031.3199 - BOND = 23.1997 ANGLE = 21.3937 DIHED = 14.3650 - 1-4 NB = 14.6583 1-4 EEL = -638.8910 VDWAALS = 2914.6927 - EELEC = -21380.7383 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60315.3369 - Density = 0.9842 - DV/DL = -36.2561 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 294.16 PRESS = 0.0 - Etot = -15553.2447 EKtot = 3478.0752 EPtot = -19031.3199 - BOND = 23.1997 ANGLE = 21.3937 DIHED = 14.3650 - 1-4 NB = 14.6583 1-4 EEL = -638.8910 VDWAALS = 2914.6927 - EELEC = -21380.7383 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60315.3369 - Density = 0.9854 - DV/DL = -36.2561 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 274.07 - SC_Etot= 5.7186 SC_EKtot= 5.7186 SC_EPtot = 0.0000 - SC_BOND= 2.9050 SC_ANGLE= 3.0048 SC_DIHED = 3.4579 - SC_14NB= 0.3487 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 303.33 PRESS = 0.0 - Etot = -15254.3733 EKtot = 3580.1946 EPtot = -18834.5678 - BOND = 22.8581 ANGLE = 16.2482 DIHED = 14.4373 - 1-4 NB = 15.5693 1-4 EEL = -638.4690 VDWAALS = 2852.7613 - EELEC = -21117.9731 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60707.4565 - Density = 0.9778 - DV/DL = -50.1918 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 303.10 PRESS = 0.0 - Etot = -15250.7839 EKtot = 3583.7839 EPtot = -18834.5678 - BOND = 22.8581 ANGLE = 16.2482 DIHED = 14.4373 - 1-4 NB = 15.5693 1-4 EEL = -638.4690 VDWAALS = 2852.7613 - EELEC = -21117.9731 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60707.4565 - Density = 0.9790 - DV/DL = -50.1918 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 194.04 - SC_Etot= 4.0488 SC_EKtot= 4.0488 SC_EPtot = 0.0000 - SC_BOND= 2.6996 SC_ANGLE= 3.5098 SC_DIHED = 5.6583 - SC_14NB= 0.7850 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 298.47 PRESS = 0.0 - Etot = -15460.6548 EKtot = 3522.8535 EPtot = -18983.5084 - BOND = 20.5600 ANGLE = 15.2677 DIHED = 24.8337 - 1-4 NB = 13.2345 1-4 EEL = -637.5622 VDWAALS = 2811.2549 - EELEC = -21231.0968 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59760.3805 - Density = 0.9933 - DV/DL = -32.2751 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 298.22 PRESS = 0.0 - Etot = -15457.4644 EKtot = 3526.0439 EPtot = -18983.5084 - BOND = 20.5600 ANGLE = 15.2677 DIHED = 24.8337 - 1-4 NB = 13.2345 1-4 EEL = -637.5622 VDWAALS = 2811.2549 - EELEC = -21231.0968 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59760.3805 - Density = 0.9945 - DV/DL = -32.2751 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 252.06 - SC_Etot= 5.2593 SC_EKtot= 5.2593 SC_EPtot = 0.0000 - SC_BOND= 1.6272 SC_ANGLE= 2.7484 SC_DIHED = 2.9980 - SC_14NB= 0.5757 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 301.23 PRESS = 0.0 - Etot = -15522.8021 EKtot = 3555.3579 EPtot = -19078.1600 - BOND = 22.1046 ANGLE = 26.1400 DIHED = 12.0245 - 1-4 NB = 15.0088 1-4 EEL = -639.0424 VDWAALS = 2813.8796 - EELEC = -21328.2751 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59690.3703 - Density = 0.9945 - DV/DL = -36.3966 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 301.46 PRESS = 0.0 - Etot = -15513.7483 EKtot = 3564.4116 EPtot = -19078.1600 - BOND = 22.1046 ANGLE = 26.1400 DIHED = 12.0245 - 1-4 NB = 15.0088 1-4 EEL = -639.0424 VDWAALS = 2813.8796 - EELEC = -21328.2751 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59690.3703 - Density = 0.9957 - DV/DL = -36.3966 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 472.28 - SC_Etot= 9.8545 SC_EKtot= 9.8545 SC_EPtot = 0.0000 - SC_BOND= 4.5367 SC_ANGLE= 2.2905 SC_DIHED = 5.5459 - SC_14NB= 0.7451 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 300.35 PRESS = 0.0 - Etot = -15449.0178 EKtot = 3545.0542 EPtot = -18994.0720 - BOND = 16.5217 ANGLE = 20.3024 DIHED = 20.8067 - 1-4 NB = 14.0737 1-4 EEL = -643.4229 VDWAALS = 2775.7226 - EELEC = -21198.0762 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59500.8397 - Density = 0.9976 - DV/DL = -34.9120 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 300.87 PRESS = 0.0 - Etot = -15436.5910 EKtot = 3557.4810 EPtot = -18994.0720 - BOND = 16.5217 ANGLE = 20.3024 DIHED = 20.8067 - 1-4 NB = 14.0737 1-4 EEL = -643.4229 VDWAALS = 2775.7226 - EELEC = -21198.0762 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59500.8397 - Density = 0.9989 - DV/DL = -34.9120 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 602.37 - SC_Etot= 12.5688 SC_EKtot= 12.5688 SC_EPtot = 0.0000 - SC_BOND= 2.1840 SC_ANGLE= 2.3200 SC_DIHED = 6.7249 - SC_14NB= 0.5832 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 304.52 PRESS = 0.0 - Etot = -15389.4735 EKtot = 3594.2847 EPtot = -18983.7582 - BOND = 21.1360 ANGLE = 19.0541 DIHED = 20.5970 - 1-4 NB = 17.5517 1-4 EEL = -644.9170 VDWAALS = 2772.1746 - EELEC = -21189.3546 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59397.1636 - Density = 0.9994 - DV/DL = -25.8381 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 304.82 PRESS = 0.0 - Etot = -15379.6449 EKtot = 3604.1133 EPtot = -18983.7582 - BOND = 21.1360 ANGLE = 19.0541 DIHED = 20.5970 - 1-4 NB = 17.5517 1-4 EEL = -644.9170 VDWAALS = 2772.1746 - EELEC = -21189.3546 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59397.1636 - Density = 1.0006 - DV/DL = -25.8381 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 500.30 - SC_Etot= 10.4390 SC_EKtot= 10.4390 SC_EPtot = 0.0000 - SC_BOND= 4.4698 SC_ANGLE= 1.3963 SC_DIHED = 5.8354 - SC_14NB= 0.6313 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 300.54 PRESS = 0.0 - Etot = -15503.6537 EKtot = 3547.2339 EPtot = -19050.8875 - BOND = 17.9588 ANGLE = 13.7016 DIHED = 17.9229 - 1-4 NB = 14.6129 1-4 EEL = -634.8485 VDWAALS = 2813.7334 - EELEC = -21293.9686 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59814.5219 - Density = 0.9924 - DV/DL = -35.1866 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 300.98 PRESS = 0.0 - Etot = -15492.1253 EKtot = 3558.7622 EPtot = -19050.8875 - BOND = 17.9588 ANGLE = 13.7016 DIHED = 17.9229 - 1-4 NB = 14.6129 1-4 EEL = -634.8485 VDWAALS = 2813.7334 - EELEC = -21293.9686 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59814.5219 - Density = 0.9936 - DV/DL = -35.1866 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 567.29 - SC_Etot= 11.8369 SC_EKtot= 11.8369 SC_EPtot = 0.0000 - SC_BOND= 4.5769 SC_ANGLE= 1.7077 SC_DIHED = 6.1296 - SC_14NB= 0.2395 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 296.53 PRESS = 0.0 - Etot = -15452.1390 EKtot = 3499.9285 EPtot = -18952.0675 - BOND = 18.0499 ANGLE = 17.7113 DIHED = 12.7506 - 1-4 NB = 15.2941 1-4 EEL = -642.5545 VDWAALS = 2837.3218 - EELEC = -21210.6406 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59951.2505 - Density = 0.9901 - DV/DL = -19.2441 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 296.49 PRESS = 0.0 - Etot = -15446.4776 EKtot = 3505.5898 EPtot = -18952.0675 - BOND = 18.0499 ANGLE = 17.7113 DIHED = 12.7506 - 1-4 NB = 15.2941 1-4 EEL = -642.5545 VDWAALS = 2837.3218 - EELEC = -21210.6406 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59951.2505 - Density = 0.9914 - DV/DL = -19.2441 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 276.11 - SC_Etot= 5.7611 SC_EKtot= 5.7611 SC_EPtot = 0.0000 - SC_BOND= 1.2269 SC_ANGLE= 2.3001 SC_DIHED = 10.7823 - SC_14NB= 0.6256 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 292.00 PRESS = 0.0 - Etot = -15575.4867 EKtot = 3446.4822 EPtot = -19021.9689 - BOND = 20.9270 ANGLE = 13.7676 DIHED = 17.9598 - 1-4 NB = 16.2714 1-4 EEL = -637.5372 VDWAALS = 2761.4067 - EELEC = -21214.7641 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59587.5170 - Density = 0.9962 - DV/DL = -43.6791 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 292.16 PRESS = 0.0 - Etot = -15567.5780 EKtot = 3454.3909 EPtot = -19021.9689 - BOND = 20.9270 ANGLE = 13.7676 DIHED = 17.9598 - 1-4 NB = 16.2714 1-4 EEL = -637.5372 VDWAALS = 2761.4067 - EELEC = -21214.7641 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59587.5170 - Density = 0.9974 - DV/DL = -43.6791 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 471.06 - SC_Etot= 9.8288 SC_EKtot= 9.8288 SC_EPtot = 0.0000 - SC_BOND= 1.4400 SC_ANGLE= 1.1824 SC_DIHED = 8.2102 - SC_14NB= 0.8929 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 298.66 PRESS = 0.0 - Etot = -15552.0807 EKtot = 3525.0850 EPtot = -19077.1656 - BOND = 16.5586 ANGLE = 23.8565 DIHED = 15.4786 - 1-4 NB = 13.9894 1-4 EEL = -636.4725 VDWAALS = 2850.3245 - EELEC = -21360.9006 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59728.0978 - Density = 0.9938 - DV/DL = -54.6290 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 298.58 PRESS = 0.0 - Etot = -15546.7823 EKtot = 3530.3833 EPtot = -19077.1656 - BOND = 16.5586 ANGLE = 23.8565 DIHED = 15.4786 - 1-4 NB = 13.9894 1-4 EEL = -636.4725 VDWAALS = 2850.3245 - EELEC = -21360.9006 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59728.0978 - Density = 0.9951 - DV/DL = -54.6290 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 255.43 - SC_Etot= 5.3298 SC_EKtot= 5.3298 SC_EPtot = 0.0000 - SC_BOND= 3.3750 SC_ANGLE= 3.9787 SC_DIHED = 6.6650 - SC_14NB= 0.5223 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 301.39 PRESS = 0.0 - Etot = -15449.8002 EKtot = 3557.2717 EPtot = -19007.0720 - BOND = 16.5657 ANGLE = 19.4580 DIHED = 17.9907 - 1-4 NB = 17.3868 1-4 EEL = -646.7933 VDWAALS = 2773.9501 - EELEC = -21205.6300 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59636.3443 - Density = 0.9954 - DV/DL = -36.4799 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 301.11 PRESS = 0.0 - Etot = -15446.7546 EKtot = 3560.3174 EPtot = -19007.0720 - BOND = 16.5657 ANGLE = 19.4580 DIHED = 17.9907 - 1-4 NB = 17.3868 1-4 EEL = -646.7933 VDWAALS = 2773.9501 - EELEC = -21205.6300 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59636.3443 - Density = 0.9966 - DV/DL = -36.4799 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 166.72 - SC_Etot= 3.4786 SC_EKtot= 3.4786 SC_EPtot = 0.0000 - SC_BOND= 1.4235 SC_ANGLE= 3.1049 SC_DIHED = 6.0061 - SC_14NB= 0.6352 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 300.34 PRESS = 0.0 - Etot = -15484.4618 EKtot = 3544.8684 EPtot = -19029.3302 - BOND = 22.1358 ANGLE = 18.0890 DIHED = 22.5633 - 1-4 NB = 15.8524 1-4 EEL = -643.1887 VDWAALS = 2787.0839 - EELEC = -21251.8658 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59919.2251 - Density = 0.9907 - DV/DL = -21.8193 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 299.95 PRESS = 0.0 - Etot = -15482.7536 EKtot = 3546.5767 EPtot = -19029.3302 - BOND = 22.1358 ANGLE = 18.0890 DIHED = 22.5633 - 1-4 NB = 15.8524 1-4 EEL = -643.1887 VDWAALS = 2787.0839 - EELEC = -21251.8658 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59919.2251 - Density = 0.9919 - DV/DL = -21.8193 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 110.46 - SC_Etot= 2.3047 SC_EKtot= 2.3047 SC_EPtot = 0.0000 - SC_BOND= 2.6702 SC_ANGLE= 5.0491 SC_DIHED = 9.2102 - SC_14NB= 0.7007 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 294.87 PRESS = 0.0 - Etot = -15521.0625 EKtot = 3480.2947 EPtot = -19001.3572 - BOND = 20.6233 ANGLE = 19.2210 DIHED = 17.4010 - 1-4 NB = 14.5413 1-4 EEL = -639.1074 VDWAALS = 2728.4582 - EELEC = -21162.4945 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59670.2617 - Density = 0.9948 - DV/DL = -28.8248 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 294.87 PRESS = 0.0 - Etot = -15514.8237 EKtot = 3486.5334 EPtot = -19001.3572 - BOND = 20.6233 ANGLE = 19.2210 DIHED = 17.4010 - 1-4 NB = 14.5413 1-4 EEL = -639.1074 VDWAALS = 2728.4582 - EELEC = -21162.4945 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59670.2617 - Density = 0.9960 - DV/DL = -28.8248 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 320.14 - SC_Etot= 6.6799 SC_EKtot= 6.6799 SC_EPtot = 0.0000 - SC_BOND= 2.2873 SC_ANGLE= 2.1950 SC_DIHED = 3.4950 - SC_14NB= 0.7710 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 303.51 PRESS = 0.0 - Etot = -15430.4545 EKtot = 3582.2729 EPtot = -19012.7274 - BOND = 22.4795 ANGLE = 18.7414 DIHED = 18.7501 - 1-4 NB = 12.1763 1-4 EEL = -633.6097 VDWAALS = 2767.3818 - EELEC = -21218.6469 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59816.9206 - Density = 0.9924 - DV/DL = -37.3262 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 303.32 PRESS = 0.0 - Etot = -15426.3925 EKtot = 3586.3350 EPtot = -19012.7274 - BOND = 22.4795 ANGLE = 18.7414 DIHED = 18.7501 - 1-4 NB = 12.1763 1-4 EEL = -633.6097 VDWAALS = 2767.3818 - EELEC = -21218.6469 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59816.9206 - Density = 0.9936 - DV/DL = -37.3262 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 258.53 - SC_Etot= 5.3943 SC_EKtot= 5.3943 SC_EPtot = 0.0000 - SC_BOND= 1.9047 SC_ANGLE= 2.8507 SC_DIHED = 6.4140 - SC_14NB= 0.7056 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 298.56 PRESS = 0.0 - Etot = -15551.3074 EKtot = 3523.8245 EPtot = -19075.1319 - BOND = 23.8163 ANGLE = 17.4586 DIHED = 19.4501 - 1-4 NB = 15.8900 1-4 EEL = -649.5288 VDWAALS = 2793.3960 - EELEC = -21295.6141 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59840.9607 - Density = 0.9920 - DV/DL = -44.3260 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 298.57 PRESS = 0.0 - Etot = -15544.9307 EKtot = 3530.2012 EPtot = -19075.1319 - BOND = 23.8163 ANGLE = 17.4586 DIHED = 19.4501 - 1-4 NB = 15.8900 1-4 EEL = -649.5288 VDWAALS = 2793.3960 - EELEC = -21295.6141 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59840.9607 - Density = 0.9932 - DV/DL = -44.3260 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 310.80 - SC_Etot= 6.4850 SC_EKtot= 6.4850 SC_EPtot = 0.0000 - SC_BOND= 1.6484 SC_ANGLE= 2.9793 SC_DIHED = 9.1137 - SC_14NB= 0.5276 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 298.12 PRESS = 0.0 - Etot = -15451.3405 EKtot = 3518.7170 EPtot = -18970.0576 - BOND = 34.2242 ANGLE = 21.1594 DIHED = 13.0788 - 1-4 NB = 13.2501 1-4 EEL = -639.3891 VDWAALS = 2795.4941 - EELEC = -21207.8752 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60344.7775 - Density = 0.9837 - DV/DL = -20.7514 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 297.99 PRESS = 0.0 - Etot = -15446.7273 EKtot = 3523.3303 EPtot = -18970.0576 - BOND = 34.2242 ANGLE = 21.1594 DIHED = 13.0788 - 1-4 NB = 13.2501 1-4 EEL = -639.3891 VDWAALS = 2795.4941 - EELEC = -21207.8752 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60344.7775 - Density = 0.9849 - DV/DL = -20.7514 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 235.66 - SC_Etot= 4.9172 SC_EKtot= 4.9172 SC_EPtot = 0.0000 - SC_BOND= 3.6537 SC_ANGLE= 1.4673 SC_DIHED = 6.9330 - SC_14NB= 0.6008 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 296.42 PRESS = 0.0 - Etot = -15512.9511 EKtot = 3498.6357 EPtot = -19011.5869 - BOND = 20.1370 ANGLE = 20.9394 DIHED = 13.3031 - 1-4 NB = 13.6196 1-4 EEL = -641.9193 VDWAALS = 2746.2579 - EELEC = -21183.9246 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60344.7775 - Density = 0.9837 - DV/DL = -32.0907 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 296.09 PRESS = 0.0 - Etot = -15510.6684 EKtot = 3500.9185 EPtot = -19011.5869 - BOND = 20.1370 ANGLE = 20.9394 DIHED = 13.3031 - 1-4 NB = 13.6196 1-4 EEL = -641.9193 VDWAALS = 2746.2579 - EELEC = -21183.9246 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60344.7775 - Density = 0.9849 - DV/DL = -32.0907 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 174.28 - SC_Etot= 3.6365 SC_EKtot= 3.6365 SC_EPtot = 0.0000 - SC_BOND= 3.4858 SC_ANGLE= 5.6076 SC_DIHED = 7.5006 - SC_14NB= 0.4222 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 304.74 PRESS = 0.0 - Etot = -15407.1564 EKtot = 3596.8499 EPtot = -19004.0063 - BOND = 14.8294 ANGLE = 20.2314 DIHED = 16.5918 - 1-4 NB = 14.2584 1-4 EEL = -633.5654 VDWAALS = 2748.4555 - EELEC = -21184.8074 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60030.8602 - Density = 0.9888 - DV/DL = -39.0258 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 304.64 PRESS = 0.0 - Etot = -15402.0124 EKtot = 3601.9939 EPtot = -19004.0063 - BOND = 14.8294 ANGLE = 20.2314 DIHED = 16.5918 - 1-4 NB = 14.2584 1-4 EEL = -633.5654 VDWAALS = 2748.4555 - EELEC = -21184.8074 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60030.8602 - Density = 0.9900 - DV/DL = -39.0258 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 256.64 - SC_Etot= 5.3549 SC_EKtot= 5.3549 SC_EPtot = 0.0000 - SC_BOND= 2.7099 SC_ANGLE= 3.2316 SC_DIHED = 6.6646 - SC_14NB= 0.5242 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 296.43 PRESS = 0.0 - Etot = -15481.0504 EKtot = 3498.7925 EPtot = -18979.8429 - BOND = 18.9317 ANGLE = 28.6201 DIHED = 17.1677 - 1-4 NB = 13.6570 1-4 EEL = -641.2317 VDWAALS = 2752.3314 - EELEC = -21169.3191 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60123.3796 - Density = 0.9873 - DV/DL = -43.2594 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 296.47 PRESS = 0.0 - Etot = -15474.4635 EKtot = 3505.3794 EPtot = -18979.8429 - BOND = 18.9317 ANGLE = 28.6201 DIHED = 17.1677 - 1-4 NB = 13.6570 1-4 EEL = -641.2317 VDWAALS = 2752.3314 - EELEC = -21169.3191 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60123.3796 - Density = 0.9885 - DV/DL = -43.2594 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 429.76 - SC_Etot= 8.9673 SC_EKtot= 8.9673 SC_EPtot = 0.0000 - SC_BOND= 3.4128 SC_ANGLE= 3.4204 SC_DIHED = 7.4465 - SC_14NB= 0.5563 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 301.71 PRESS = 0.0 - Etot = -15456.9800 EKtot = 3561.0386 EPtot = -19018.0186 - BOND = 16.2151 ANGLE = 17.5073 DIHED = 18.2388 - 1-4 NB = 12.6934 1-4 EEL = -639.4234 VDWAALS = 2732.3615 - EELEC = -21175.6113 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60023.9450 - Density = 0.9889 - DV/DL = -47.1482 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 301.58 PRESS = 0.0 - Etot = -15452.2195 EKtot = 3565.7991 EPtot = -19018.0186 - BOND = 16.2151 ANGLE = 17.5073 DIHED = 18.2388 - 1-4 NB = 12.6934 1-4 EEL = -639.4234 VDWAALS = 2732.3615 - EELEC = -21175.6113 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60023.9450 - Density = 0.9902 - DV/DL = -47.1482 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 281.44 - SC_Etot= 5.8724 SC_EKtot= 5.8724 SC_EPtot = 0.0000 - SC_BOND= 2.2588 SC_ANGLE= 7.7557 SC_DIHED = 6.9319 - SC_14NB= 0.2542 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 295.50 PRESS = 0.0 - Etot = -15622.6869 EKtot = 3487.8057 EPtot = -19110.4925 - BOND = 18.4031 ANGLE = 23.5209 DIHED = 9.0759 - 1-4 NB = 13.2874 1-4 EEL = -639.0060 VDWAALS = 2751.4171 - EELEC = -21287.1909 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60003.1570 - Density = 0.9893 - DV/DL = -31.4016 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 295.60 PRESS = 0.0 - Etot = -15615.3639 EKtot = 3495.1287 EPtot = -19110.4925 - BOND = 18.4031 ANGLE = 23.5209 DIHED = 9.0759 - 1-4 NB = 13.2874 1-4 EEL = -639.0060 VDWAALS = 2751.4171 - EELEC = -21287.1909 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60003.1570 - Density = 0.9905 - DV/DL = -31.4016 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 421.60 - SC_Etot= 8.7969 SC_EKtot= 8.7969 SC_EPtot = 0.0000 - SC_BOND= 2.6936 SC_ANGLE= 2.6680 SC_DIHED = 6.1377 - SC_14NB= 0.2418 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 293.76 PRESS = 0.0 - Etot = -15552.1143 EKtot = 3467.2529 EPtot = -19019.3672 - BOND = 19.9129 ANGLE = 27.8754 DIHED = 14.2331 - 1-4 NB = 16.9687 1-4 EEL = -645.6860 VDWAALS = 2738.6918 - EELEC = -21191.3632 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60219.5684 - Density = 0.9857 - DV/DL = -47.4967 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 293.50 PRESS = 0.0 - Etot = -15549.0684 EKtot = 3470.2988 EPtot = -19019.3672 - BOND = 19.9129 ANGLE = 27.8754 DIHED = 14.2331 - 1-4 NB = 16.9687 1-4 EEL = -645.6860 VDWAALS = 2738.6918 - EELEC = -21191.3632 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60219.5684 - Density = 0.9869 - DV/DL = -47.4967 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 192.63 - SC_Etot= 4.0193 SC_EKtot= 4.0193 SC_EPtot = 0.0000 - SC_BOND= 3.2567 SC_ANGLE= 2.1054 SC_DIHED = 5.4684 - SC_14NB= 0.9037 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 296.34 PRESS = 0.0 - Etot = -15610.3740 EKtot = 3497.6401 EPtot = -19108.0142 - BOND = 23.3633 ANGLE = 23.1043 DIHED = 19.0131 - 1-4 NB = 13.6000 1-4 EEL = -637.8518 VDWAALS = 2773.3302 - EELEC = -21322.5734 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59652.2008 - Density = 0.9951 - DV/DL = -27.9554 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 296.09 PRESS = 0.0 - Etot = -15607.0840 EKtot = 3500.9302 EPtot = -19108.0142 - BOND = 23.3633 ANGLE = 23.1043 DIHED = 19.0131 - 1-4 NB = 13.6000 1-4 EEL = -637.8518 VDWAALS = 2773.3302 - EELEC = -21322.5734 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59652.2008 - Density = 0.9963 - DV/DL = -27.9554 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 202.62 - SC_Etot= 4.2278 SC_EKtot= 4.2278 SC_EPtot = 0.0000 - SC_BOND= 2.8168 SC_ANGLE= 2.8143 SC_DIHED = 4.0000 - SC_14NB= 0.4161 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 303.79 PRESS = 0.0 - Etot = -15381.3616 EKtot = 3585.5823 EPtot = -18966.9439 - BOND = 19.0486 ANGLE = 23.2989 DIHED = 20.7607 - 1-4 NB = 13.1675 1-4 EEL = -641.7938 VDWAALS = 2775.0977 - EELEC = -21176.5235 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60056.9708 - Density = 0.9884 - DV/DL = -39.1086 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 303.75 PRESS = 0.0 - Etot = -15375.4929 EKtot = 3591.4509 EPtot = -18966.9439 - BOND = 19.0486 ANGLE = 23.2989 DIHED = 20.7607 - 1-4 NB = 13.1675 1-4 EEL = -641.7938 VDWAALS = 2775.0977 - EELEC = -21176.5235 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60056.9708 - Density = 0.9896 - DV/DL = -39.1086 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 314.57 - SC_Etot= 6.5636 SC_EKtot= 6.5636 SC_EPtot = 0.0000 - SC_BOND= 4.9117 SC_ANGLE= 3.6074 SC_DIHED = 4.3244 - SC_14NB= 1.6247 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 302.04 PRESS = 0.0 - Etot = -15410.2863 EKtot = 3564.9697 EPtot = -18975.2561 - BOND = 20.7967 ANGLE = 17.7532 DIHED = 12.6755 - 1-4 NB = 15.4635 1-4 EEL = -640.3285 VDWAALS = 2669.8934 - EELEC = -21071.5099 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60658.1695 - Density = 0.9786 - DV/DL = -33.2105 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 301.73 PRESS = 0.0 - Etot = -15407.6213 EKtot = 3567.6348 EPtot = -18975.2561 - BOND = 20.7967 ANGLE = 17.7532 DIHED = 12.6755 - 1-4 NB = 15.4635 1-4 EEL = -640.3285 VDWAALS = 2669.8934 - EELEC = -21071.5099 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60658.1695 - Density = 0.9798 - DV/DL = -33.2105 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 164.71 - SC_Etot= 3.4368 SC_EKtot= 3.4368 SC_EPtot = 0.0000 - SC_BOND= 2.3057 SC_ANGLE= 3.6949 SC_DIHED = 5.0266 - SC_14NB= 0.5414 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 301.42 PRESS = 0.0 - Etot = -15477.8117 EKtot = 3557.6914 EPtot = -19035.5031 - BOND = 18.9487 ANGLE = 16.9862 DIHED = 14.1755 - 1-4 NB = 14.3070 1-4 EEL = -642.3926 VDWAALS = 2644.6601 - EELEC = -21102.1879 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60588.6244 - Density = 0.9797 - DV/DL = -46.6288 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 301.44 PRESS = 0.0 - Etot = -15471.3249 EKtot = 3564.1782 EPtot = -19035.5031 - BOND = 18.9487 ANGLE = 16.9862 DIHED = 14.1755 - 1-4 NB = 14.3070 1-4 EEL = -642.3926 VDWAALS = 2644.6601 - EELEC = -21102.1879 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60588.6244 - Density = 0.9809 - DV/DL = -46.6288 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 342.51 - SC_Etot= 7.1466 SC_EKtot= 7.1466 SC_EPtot = 0.0000 - SC_BOND= 2.4772 SC_ANGLE= 4.4158 SC_DIHED = 8.5794 - SC_14NB= 1.0158 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 298.48 PRESS = 0.0 - Etot = -15441.7479 EKtot = 3522.9756 EPtot = -18964.7234 - BOND = 20.8885 ANGLE = 17.5614 DIHED = 22.1193 - 1-4 NB = 16.5276 1-4 EEL = -646.5825 VDWAALS = 2709.7918 - EELEC = -21105.0295 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60103.3669 - Density = 0.9876 - DV/DL = -47.2563 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 298.51 PRESS = 0.0 - Etot = -15435.2176 EKtot = 3529.5059 EPtot = -18964.7234 - BOND = 20.8885 ANGLE = 17.5614 DIHED = 22.1193 - 1-4 NB = 16.5276 1-4 EEL = -646.5825 VDWAALS = 2709.7918 - EELEC = -21105.0295 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60103.3669 - Density = 0.9888 - DV/DL = -47.2563 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 318.01 - SC_Etot= 6.6354 SC_EKtot= 6.6354 SC_EPtot = 0.0000 - SC_BOND= 2.8036 SC_ANGLE= 3.6998 SC_DIHED = 8.0509 - SC_14NB= 0.5205 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 296.91 PRESS = 0.0 - Etot = -15484.7504 EKtot = 3504.4597 EPtot = -18989.2101 - BOND = 15.7318 ANGLE = 22.2678 DIHED = 16.4665 - 1-4 NB = 16.9532 1-4 EEL = -642.0888 VDWAALS = 2809.2831 - EELEC = -21227.8236 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.4324 - Density = 0.9904 - DV/DL = -38.6380 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 296.98 PRESS = 0.0 - Etot = -15477.8036 EKtot = 3511.4065 EPtot = -18989.2101 - BOND = 15.7318 ANGLE = 22.2678 DIHED = 16.4665 - 1-4 NB = 16.9532 1-4 EEL = -642.0888 VDWAALS = 2809.2831 - EELEC = -21227.8236 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.4324 - Density = 0.9916 - DV/DL = -38.6380 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 371.84 - SC_Etot= 7.7585 SC_EKtot= 7.7585 SC_EPtot = 0.0000 - SC_BOND= 3.1530 SC_ANGLE= 3.9850 SC_DIHED = 4.9785 - SC_14NB= 1.3926 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 301.11 PRESS = 0.0 - Etot = -15421.4158 EKtot = 3554.0308 EPtot = -18975.4466 - BOND = 26.9161 ANGLE = 18.6882 DIHED = 14.1233 - 1-4 NB = 14.0522 1-4 EEL = -638.6967 VDWAALS = 2746.7157 - EELEC = -21157.2455 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59890.9917 - Density = 0.9911 - DV/DL = -37.5550 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 301.12 PRESS = 0.0 - Etot = -15415.0477 EKtot = 3560.3989 EPtot = -18975.4466 - BOND = 26.9161 ANGLE = 18.6882 DIHED = 14.1233 - 1-4 NB = 14.0522 1-4 EEL = -638.6967 VDWAALS = 2746.7157 - EELEC = -21157.2455 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59890.9917 - Density = 0.9923 - DV/DL = -37.5550 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 317.47 - SC_Etot= 6.6241 SC_EKtot= 6.6241 SC_EPtot = 0.0000 - SC_BOND= 2.2030 SC_ANGLE= 1.2706 SC_DIHED = 6.5945 - SC_14NB= 0.5758 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 296.40 PRESS = 0.0 - Etot = -15556.0029 EKtot = 3498.3660 EPtot = -19054.3689 - BOND = 21.1859 ANGLE = 16.9038 DIHED = 17.3846 - 1-4 NB = 12.1468 1-4 EEL = -636.6304 VDWAALS = 2776.2442 - EELEC = -21261.6038 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60356.7461 - Density = 0.9835 - DV/DL = -42.7092 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 296.34 PRESS = 0.0 - Etot = -15550.5063 EKtot = 3503.8625 EPtot = -19054.3689 - BOND = 21.1859 ANGLE = 16.9038 DIHED = 17.3846 - 1-4 NB = 12.1468 1-4 EEL = -636.6304 VDWAALS = 2776.2442 - EELEC = -21261.6038 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60356.7461 - Density = 0.9847 - DV/DL = -42.7092 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 307.06 - SC_Etot= 6.4070 SC_EKtot= 6.4070 SC_EPtot = 0.0000 - SC_BOND= 3.2465 SC_ANGLE= 3.6634 SC_DIHED = 6.2576 - SC_14NB= 0.7177 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 297.95 PRESS = 0.0 - Etot = -15597.8317 EKtot = 3516.6543 EPtot = -19114.4860 - BOND = 17.5377 ANGLE = 28.0536 DIHED = 24.3839 - 1-4 NB = 15.0175 1-4 EEL = -649.0395 VDWAALS = 2857.8744 - EELEC = -21408.3136 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60039.3369 - Density = 0.9887 - DV/DL = -38.3365 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 297.92 PRESS = 0.0 - Etot = -15591.8996 EKtot = 3522.5864 EPtot = -19114.4860 - BOND = 17.5377 ANGLE = 28.0536 DIHED = 24.3839 - 1-4 NB = 15.0175 1-4 EEL = -649.0395 VDWAALS = 2857.8744 - EELEC = -21408.3136 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60039.3369 - Density = 0.9899 - DV/DL = -38.3365 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 320.22 - SC_Etot= 6.6815 SC_EKtot= 6.6815 SC_EPtot = 0.0000 - SC_BOND= 0.9159 SC_ANGLE= 5.8208 SC_DIHED = 4.4586 - SC_14NB= 0.4734 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 299.36 PRESS = 0.0 - Etot = -15437.5875 EKtot = 3533.2715 EPtot = -18970.8590 - BOND = 15.0215 ANGLE = 14.5170 DIHED = 16.1441 - 1-4 NB = 16.4437 1-4 EEL = -645.6533 VDWAALS = 2755.5756 - EELEC = -21142.9078 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59833.9525 - Density = 0.9921 - DV/DL = -41.3451 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 299.35 PRESS = 0.0 - Etot = -15431.3703 EKtot = 3539.4888 EPtot = -18970.8590 - BOND = 15.0215 ANGLE = 14.5170 DIHED = 16.1441 - 1-4 NB = 16.4437 1-4 EEL = -645.6533 VDWAALS = 2755.5756 - EELEC = -21142.9078 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59833.9525 - Density = 0.9933 - DV/DL = -41.3451 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 349.33 - SC_Etot= 7.2890 SC_EKtot= 7.2890 SC_EPtot = 0.0000 - SC_BOND= 2.9933 SC_ANGLE= 4.7605 SC_DIHED = 4.7518 - SC_14NB= 0.7793 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 300.25 PRESS = 0.0 - Etot = -15441.7039 EKtot = 3543.8845 EPtot = -18985.5884 - BOND = 23.6168 ANGLE = 16.5127 DIHED = 24.6057 - 1-4 NB = 13.7135 1-4 EEL = -638.7091 VDWAALS = 2697.4092 - EELEC = -21122.7373 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60222.8377 - Density = 0.9857 - DV/DL = -24.6273 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 300.40 PRESS = 0.0 - Etot = -15433.6631 EKtot = 3551.9253 EPtot = -18985.5884 - BOND = 23.6168 ANGLE = 16.5127 DIHED = 24.6057 - 1-4 NB = 13.7135 1-4 EEL = -638.7091 VDWAALS = 2697.4092 - EELEC = -21122.7373 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60222.8377 - Density = 0.9869 - DV/DL = -24.6273 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 399.02 - SC_Etot= 8.3258 SC_EKtot= 8.3258 SC_EPtot = 0.0000 - SC_BOND= 5.4888 SC_ANGLE= 2.6651 SC_DIHED = 4.8613 - SC_14NB= 0.4588 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 303.26 PRESS = 0.0 - Etot = -15522.2416 EKtot = 3579.3210 EPtot = -19101.5627 - BOND = 23.6542 ANGLE = 17.9732 DIHED = 16.2288 - 1-4 NB = 15.2459 1-4 EEL = -643.3144 VDWAALS = 2811.5435 - EELEC = -21342.8940 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60021.9365 - Density = 0.9890 - DV/DL = -33.2517 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 303.08 PRESS = 0.0 - Etot = -15518.0072 EKtot = 3583.5554 EPtot = -19101.5627 - BOND = 23.6542 ANGLE = 17.9732 DIHED = 16.2288 - 1-4 NB = 15.2459 1-4 EEL = -643.3144 VDWAALS = 2811.5435 - EELEC = -21342.8940 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60021.9365 - Density = 0.9902 - DV/DL = -33.2517 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 230.83 - SC_Etot= 4.8164 SC_EKtot= 4.8164 SC_EPtot = 0.0000 - SC_BOND= 2.2093 SC_ANGLE= 4.2510 SC_DIHED = 4.9502 - SC_14NB= 1.0205 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 301.72 PRESS = 0.0 - Etot = -15527.5622 EKtot = 3561.1636 EPtot = -19088.7257 - BOND = 20.9383 ANGLE = 20.1370 DIHED = 17.6673 - 1-4 NB = 12.4914 1-4 EEL = -640.1447 VDWAALS = 2744.5246 - EELEC = -21264.3396 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60255.4020 - Density = 0.9851 - DV/DL = -34.4261 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 301.57 PRESS = 0.0 - Etot = -15522.9909 EKtot = 3565.7349 EPtot = -19088.7257 - BOND = 20.9383 ANGLE = 20.1370 DIHED = 17.6673 - 1-4 NB = 12.4914 1-4 EEL = -640.1447 VDWAALS = 2744.5246 - EELEC = -21264.3396 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60255.4020 - Density = 0.9863 - DV/DL = -34.4261 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 278.50 - SC_Etot= 5.8110 SC_EKtot= 5.8110 SC_EPtot = 0.0000 - SC_BOND= 3.6342 SC_ANGLE= 8.7224 SC_DIHED = 3.5995 - SC_14NB= 0.5760 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 292.01 PRESS = 0.0 - Etot = -15474.4792 EKtot = 3446.6108 EPtot = -18921.0900 - BOND = 22.5298 ANGLE = 24.6686 DIHED = 19.3059 - 1-4 NB = 14.0660 1-4 EEL = -639.5578 VDWAALS = 2776.7805 - EELEC = -21138.8829 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60514.7410 - Density = 0.9809 - DV/DL = -23.0162 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 291.88 PRESS = 0.0 - Etot = -15469.9572 EKtot = 3451.1328 EPtot = -18921.0900 - BOND = 22.5298 ANGLE = 24.6686 DIHED = 19.3059 - 1-4 NB = 14.0660 1-4 EEL = -639.5578 VDWAALS = 2776.7805 - EELEC = -21138.8829 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60514.7410 - Density = 0.9821 - DV/DL = -23.0162 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 237.25 - SC_Etot= 4.9503 SC_EKtot= 4.9503 SC_EPtot = 0.0000 - SC_BOND= 2.4811 SC_ANGLE= 1.1956 SC_DIHED = 3.1901 - SC_14NB= 0.5937 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 302.05 PRESS = 0.0 - Etot = -15489.7651 EKtot = 3565.1289 EPtot = -19054.8940 - BOND = 21.8056 ANGLE = 23.6016 DIHED = 19.6789 - 1-4 NB = 17.4671 1-4 EEL = -647.5551 VDWAALS = 2798.3267 - EELEC = -21288.2189 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60010.6004 - Density = 0.9892 - DV/DL = -39.4038 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 301.89 PRESS = 0.0 - Etot = -15485.4433 EKtot = 3569.4507 EPtot = -19054.8940 - BOND = 21.8056 ANGLE = 23.6016 DIHED = 19.6789 - 1-4 NB = 17.4671 1-4 EEL = -647.5551 VDWAALS = 2798.3267 - EELEC = -21288.2189 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60010.6004 - Density = 0.9904 - DV/DL = -39.4038 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 259.00 - SC_Etot= 5.4042 SC_EKtot= 5.4042 SC_EPtot = 0.0000 - SC_BOND= 3.4176 SC_ANGLE= 0.9870 SC_DIHED = 3.4461 - SC_14NB= 0.6136 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 302.64 PRESS = 0.0 - Etot = -15436.9460 EKtot = 3572.0842 EPtot = -19009.0302 - BOND = 16.9491 ANGLE = 18.1352 DIHED = 14.7511 - 1-4 NB = 13.3445 1-4 EEL = -637.2933 VDWAALS = 2817.9234 - EELEC = -21252.8402 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60009.0549 - Density = 0.9892 - DV/DL = -29.9022 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 302.33 PRESS = 0.0 - Etot = -15434.2854 EKtot = 3574.7449 EPtot = -19009.0302 - BOND = 16.9491 ANGLE = 18.1352 DIHED = 14.7511 - 1-4 NB = 13.3445 1-4 EEL = -637.2933 VDWAALS = 2817.9234 - EELEC = -21252.8402 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60009.0549 - Density = 0.9904 - DV/DL = -29.9022 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 145.93 - SC_Etot= 3.0448 SC_EKtot= 3.0448 SC_EPtot = 0.0000 - SC_BOND= 2.1639 SC_ANGLE= 4.3308 SC_DIHED = 7.0606 - SC_14NB= 1.1066 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 299.10 PRESS = 0.0 - Etot = -15420.2483 EKtot = 3530.2527 EPtot = -18950.5010 - BOND = 19.7541 ANGLE = 22.7414 DIHED = 16.2412 - 1-4 NB = 15.3905 1-4 EEL = -640.1200 VDWAALS = 2741.6062 - EELEC = -21126.1144 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60063.5395 - Density = 0.9883 - DV/DL = -24.9568 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 298.88 PRESS = 0.0 - Etot = -15416.6248 EKtot = 3533.8762 EPtot = -18950.5010 - BOND = 19.7541 ANGLE = 22.7414 DIHED = 16.2412 - 1-4 NB = 15.3905 1-4 EEL = -640.1200 VDWAALS = 2741.6062 - EELEC = -21126.1144 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60063.5395 - Density = 0.9895 - DV/DL = -24.9568 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 195.10 - SC_Etot= 4.0709 SC_EKtot= 4.0709 SC_EPtot = 0.0000 - SC_BOND= 1.7403 SC_ANGLE= 3.5486 SC_DIHED = 3.5560 - SC_14NB= 0.5821 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 304.17 PRESS = 0.0 - Etot = -15419.9252 EKtot = 3590.0830 EPtot = -19010.0082 - BOND = 13.9168 ANGLE = 22.7294 DIHED = 15.3786 - 1-4 NB = 12.8212 1-4 EEL = -635.7157 VDWAALS = 2839.0956 - EELEC = -21278.2341 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60205.0458 - Density = 0.9860 - DV/DL = -21.7747 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 304.14 PRESS = 0.0 - Etot = -15413.8735 EKtot = 3596.1348 EPtot = -19010.0082 - BOND = 13.9168 ANGLE = 22.7294 DIHED = 15.3786 - 1-4 NB = 12.8212 1-4 EEL = -635.7157 VDWAALS = 2839.0956 - EELEC = -21278.2341 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60205.0458 - Density = 0.9872 - DV/DL = -21.7747 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 318.88 - SC_Etot= 6.6536 SC_EKtot= 6.6536 SC_EPtot = 0.0000 - SC_BOND= 2.1030 SC_ANGLE= 2.0705 SC_DIHED = 3.8614 - SC_14NB= 0.9192 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 301.55 PRESS = 0.0 - Etot = -15411.4423 EKtot = 3559.2041 EPtot = -18970.6464 - BOND = 21.0222 ANGLE = 21.9070 DIHED = 24.5371 - 1-4 NB = 16.8856 1-4 EEL = -647.6219 VDWAALS = 2698.5354 - EELEC = -21105.9119 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60780.3874 - Density = 0.9766 - DV/DL = -30.1842 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 301.36 PRESS = 0.0 - Etot = -15407.4426 EKtot = 3563.2039 EPtot = -18970.6464 - BOND = 21.0222 ANGLE = 21.9070 DIHED = 24.5371 - 1-4 NB = 16.8856 1-4 EEL = -647.6219 VDWAALS = 2698.5354 - EELEC = -21105.9119 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60780.3874 - Density = 0.9778 - DV/DL = -30.1842 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 205.64 - SC_Etot= 4.2908 SC_EKtot= 4.2908 SC_EPtot = 0.0000 - SC_BOND= 0.6034 SC_ANGLE= 3.5131 SC_DIHED = 5.9496 - SC_14NB= 0.2053 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 293.35 PRESS = 0.0 - Etot = -15396.3515 EKtot = 3462.3511 EPtot = -18858.7025 - BOND = 18.3454 ANGLE = 20.4807 DIHED = 16.5258 - 1-4 NB = 12.4243 1-4 EEL = -634.4393 VDWAALS = 2751.7548 - EELEC = -21043.7943 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61360.2975 - Density = 0.9674 - DV/DL = -39.1987 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 293.23 PRESS = 0.0 - Etot = -15391.5951 EKtot = 3467.1074 EPtot = -18858.7025 - BOND = 18.3454 ANGLE = 20.4807 DIHED = 16.5258 - 1-4 NB = 12.4243 1-4 EEL = -634.4393 VDWAALS = 2751.7548 - EELEC = -21043.7943 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61360.2975 - Density = 0.9686 - DV/DL = -39.1987 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 232.72 - SC_Etot= 4.8559 SC_EKtot= 4.8559 SC_EPtot = 0.0000 - SC_BOND= 4.4182 SC_ANGLE= 2.8003 SC_DIHED = 6.9641 - SC_14NB= 1.1612 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 301.08 PRESS = 0.0 - Etot = -15435.5282 EKtot = 3553.6562 EPtot = -18989.1845 - BOND = 16.6949 ANGLE = 28.9558 DIHED = 16.9001 - 1-4 NB = 15.3268 1-4 EEL = -638.4651 VDWAALS = 2742.6125 - EELEC = -21171.2093 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60595.6535 - Density = 0.9796 - DV/DL = -37.7012 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 300.86 PRESS = 0.0 - Etot = -15431.8915 EKtot = 3557.2930 EPtot = -18989.1845 - BOND = 16.6949 ANGLE = 28.9558 DIHED = 16.9001 - 1-4 NB = 15.3268 1-4 EEL = -638.4651 VDWAALS = 2742.6125 - EELEC = -21171.2093 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60595.6535 - Density = 0.9808 - DV/DL = -37.7012 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 182.80 - SC_Etot= 3.8142 SC_EKtot= 3.8142 SC_EPtot = 0.0000 - SC_BOND= 4.3532 SC_ANGLE= 3.5317 SC_DIHED = 5.8307 - SC_14NB= 0.7707 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 296.22 PRESS = 0.0 - Etot = -15554.5700 EKtot = 3496.3145 EPtot = -19050.8845 - BOND = 17.3264 ANGLE = 21.7532 DIHED = 25.7980 - 1-4 NB = 17.3064 1-4 EEL = -638.9278 VDWAALS = 2771.6210 - EELEC = -21265.7617 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60620.6739 - Density = 0.9792 - DV/DL = -37.6428 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 295.94 PRESS = 0.0 - Etot = -15551.7912 EKtot = 3499.0933 EPtot = -19050.8845 - BOND = 17.3264 ANGLE = 21.7532 DIHED = 25.7980 - 1-4 NB = 17.3064 1-4 EEL = -638.9278 VDWAALS = 2771.6210 - EELEC = -21265.7617 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60620.6739 - Density = 0.9804 - DV/DL = -37.6428 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 145.54 - SC_Etot= 3.0369 SC_EKtot= 3.0369 SC_EPtot = 0.0000 - SC_BOND= 3.5400 SC_ANGLE= 2.4510 SC_DIHED = 6.1326 - SC_14NB= 0.5382 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 300.66 PRESS = 0.0 - Etot = -15511.7518 EKtot = 3548.7131 EPtot = -19060.4650 - BOND = 20.9384 ANGLE = 15.7002 DIHED = 19.9410 - 1-4 NB = 15.5772 1-4 EEL = -649.9485 VDWAALS = 2814.4355 - EELEC = -21297.1087 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60578.0844 - Density = 0.9799 - DV/DL = -34.8985 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 300.69 PRESS = 0.0 - Etot = -15505.2259 EKtot = 3555.2390 EPtot = -19060.4650 - BOND = 20.9384 ANGLE = 15.7002 DIHED = 19.9410 - 1-4 NB = 15.5772 1-4 EEL = -649.9485 VDWAALS = 2814.4355 - EELEC = -21297.1087 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60578.0844 - Density = 0.9811 - DV/DL = -34.8985 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 325.20 - SC_Etot= 6.7854 SC_EKtot= 6.7854 SC_EPtot = 0.0000 - SC_BOND= 1.4011 SC_ANGLE= 3.4893 SC_DIHED = 4.7550 - SC_14NB= 0.3284 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 299.05 PRESS = 0.0 - Etot = -15412.3441 EKtot = 3529.6697 EPtot = -18942.0137 - BOND = 17.0202 ANGLE = 23.5700 DIHED = 21.4008 - 1-4 NB = 15.6599 1-4 EEL = -647.7310 VDWAALS = 2765.3049 - EELEC = -21137.2385 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60602.7887 - Density = 0.9795 - DV/DL = -43.3554 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 298.83 PRESS = 0.0 - Etot = -15408.6746 EKtot = 3533.3391 EPtot = -18942.0137 - BOND = 17.0202 ANGLE = 23.5700 DIHED = 21.4008 - 1-4 NB = 15.6599 1-4 EEL = -647.7310 VDWAALS = 2765.3049 - EELEC = -21137.2385 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60602.7887 - Density = 0.9807 - DV/DL = -43.3554 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 190.73 - SC_Etot= 3.9797 SC_EKtot= 3.9797 SC_EPtot = 0.0000 - SC_BOND= 3.6114 SC_ANGLE= 1.6400 SC_DIHED = 8.3793 - SC_14NB= 0.6596 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 298.74 PRESS = 0.0 - Etot = -15456.1777 EKtot = 3525.9722 EPtot = -18982.1499 - BOND = 21.8326 ANGLE = 25.8584 DIHED = 23.8112 - 1-4 NB = 14.6757 1-4 EEL = -641.7814 VDWAALS = 2780.0397 - EELEC = -21206.5862 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60408.2191 - Density = 0.9826 - DV/DL = -38.2921 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 299.30 PRESS = 0.0 - Etot = -15443.3379 EKtot = 3538.8120 EPtot = -18982.1499 - BOND = 21.8326 ANGLE = 25.8584 DIHED = 23.8112 - 1-4 NB = 14.6757 1-4 EEL = -641.7814 VDWAALS = 2780.0397 - EELEC = -21206.5862 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60408.2191 - Density = 0.9839 - DV/DL = -38.2921 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 655.57 - SC_Etot= 13.6788 SC_EKtot= 13.6788 SC_EPtot = 0.0000 - SC_BOND= 2.5449 SC_ANGLE= 2.7198 SC_DIHED = 5.0034 - SC_14NB= 0.7560 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 291.67 PRESS = 0.0 - Etot = -15646.2723 EKtot = 3442.5730 EPtot = -19088.8453 - BOND = 20.4485 ANGLE = 28.5474 DIHED = 15.1178 - 1-4 NB = 15.1334 1-4 EEL = -640.3666 VDWAALS = 2741.9164 - EELEC = -21269.6423 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59505.3060 - Density = 0.9976 - DV/DL = -42.8202 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 291.67 PRESS = 0.0 - Etot = -15640.2494 EKtot = 3448.5959 EPtot = -19088.8453 - BOND = 20.4485 ANGLE = 28.5474 DIHED = 15.1178 - 1-4 NB = 15.1334 1-4 EEL = -640.3666 VDWAALS = 2741.9164 - EELEC = -21269.6423 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59505.3060 - Density = 0.9988 - DV/DL = -42.8202 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 347.46 - SC_Etot= 7.2500 SC_EKtot= 7.2500 SC_EPtot = 0.0000 - SC_BOND= 3.0653 SC_ANGLE= 2.3343 SC_DIHED = 4.4442 - SC_14NB= 0.5720 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 299.04 PRESS = 0.0 - Etot = -15483.0540 EKtot = 3529.4902 EPtot = -19012.5442 - BOND = 20.7621 ANGLE = 20.3842 DIHED = 17.8204 - 1-4 NB = 14.9777 1-4 EEL = -640.5809 VDWAALS = 2773.7060 - EELEC = -21219.6136 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60080.2459 - Density = 0.9880 - DV/DL = -36.4753 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.74 PRESS = 0.0 - Etot = 72.0784 EKtot = 44.1128 EPtot = 63.0744 - BOND = 3.9788 ANGLE = 3.5155 DIHED = 3.5663 - 1-4 NB = 1.4452 1-4 EEL = 4.3483 VDWAALS = 67.6925 - EELEC = 104.3677 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 369.6576 - Density = 0.0061 - DV/DL = 7.4236 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 298.98 PRESS = 0.0 - Etot = -15477.5217 EKtot = 3535.0224 EPtot = -19012.5442 - BOND = 20.7621 ANGLE = 20.3842 DIHED = 17.8204 - 1-4 NB = 14.9777 1-4 EEL = -640.5809 VDWAALS = 2773.7060 - EELEC = -21219.6136 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60080.2459 - Density = 0.9893 - DV/DL = -36.4753 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 301.00 - SC_Etot= 18.8471 SC_EKtot= 6.2806 SC_EPtot = 12.5665 - SC_BOND= 2.7183 SC_ANGLE= 3.3436 SC_DIHED = 6.0053 - SC_14NB= 0.6267 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.73 PRESS = 0.0 - Etot = 71.9608 EKtot = 44.1300 EPtot = 63.0744 - BOND = 3.9788 ANGLE = 3.5155 DIHED = 3.5663 - 1-4 NB = 1.4452 1-4 EEL = 4.3483 VDWAALS = 67.6925 - EELEC = 104.3677 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 369.6576 - Density = 0.0061 - DV/DL = 7.4236 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 92.76 - SC_Etot= 3.4180 SC_EKtot= 1.9354 SC_EPtot = 2.8217 - SC_BOND= 1.4502 SC_ANGLE= 1.4352 SC_DIHED = 1.7708 - SC_14NB= 0.2989 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.73 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -36.1060 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3357 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -36.1060 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 201000 TIME(PS) = 422.000 TEMP(K) = 295.93 PRESS = 0.0 - Etot = -15608.1910 EKtot = 3492.8740 EPtot = -19101.0650 - BOND = 23.0518 ANGLE = 18.5024 DIHED = 16.8813 - 1-4 NB = 14.9177 1-4 EEL = -639.3155 VDWAALS = 2803.5725 - EELEC = -21338.6753 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59696.2230 - Density = 0.9944 - DV/DL = -31.5949 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 201000 TIME(PS) = 422.000 TEMP(K) = 295.92 PRESS = 0.0 - Etot = -15602.1248 EKtot = 3498.9402 EPtot = -19101.0650 - BOND = 23.0518 ANGLE = 18.5024 DIHED = 16.8813 - 1-4 NB = 14.9177 1-4 EEL = -639.3155 VDWAALS = 2803.5725 - EELEC = -21338.6753 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59696.2230 - Density = 0.9956 - DV/DL = -31.5949 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 316.59 - SC_Etot= 6.6057 SC_EKtot= 6.6057 SC_EPtot = 0.0000 - SC_BOND= 1.2454 SC_ANGLE= 1.3676 SC_DIHED = 4.5133 - SC_14NB= 0.4464 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 202000 TIME(PS) = 424.000 TEMP(K) = 293.05 PRESS = 0.0 - Etot = -15583.9102 EKtot = 3458.8140 EPtot = -19042.7242 - BOND = 21.3198 ANGLE = 20.9674 DIHED = 15.8449 - 1-4 NB = 14.0974 1-4 EEL = -638.0622 VDWAALS = 2814.0954 - EELEC = -21290.9869 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59553.9821 - Density = 0.9967 - DV/DL = -35.7499 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 202000 TIME(PS) = 424.000 TEMP(K) = 293.27 PRESS = 0.0 - Etot = -15575.2159 EKtot = 3467.5083 EPtot = -19042.7242 - BOND = 21.3198 ANGLE = 20.9674 DIHED = 15.8449 - 1-4 NB = 14.0974 1-4 EEL = -638.0622 VDWAALS = 2814.0954 - EELEC = -21290.9869 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59553.9821 - Density = 0.9980 - DV/DL = -35.7499 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 439.49 - SC_Etot= 9.1702 SC_EKtot= 9.1702 SC_EPtot = 0.0000 - SC_BOND= 1.2872 SC_ANGLE= 2.0375 SC_DIHED = 6.1838 - SC_14NB= 0.3837 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 203000 TIME(PS) = 426.000 TEMP(K) = 296.99 PRESS = 0.0 - Etot = -15574.6487 EKtot = 3505.4028 EPtot = -19080.0515 - BOND = 22.7141 ANGLE = 15.4861 DIHED = 14.1036 - 1-4 NB = 16.2541 1-4 EEL = -643.7715 VDWAALS = 2837.7349 - EELEC = -21342.5728 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59441.7119 - Density = 0.9986 - DV/DL = -40.3620 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 203000 TIME(PS) = 426.000 TEMP(K) = 296.75 PRESS = 0.0 - Etot = -15571.3645 EKtot = 3508.6870 EPtot = -19080.0515 - BOND = 22.7141 ANGLE = 15.4861 DIHED = 14.1036 - 1-4 NB = 16.2541 1-4 EEL = -643.7715 VDWAALS = 2837.7349 - EELEC = -21342.5728 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59441.7119 - Density = 0.9999 - DV/DL = -40.3620 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 189.69 - SC_Etot= 3.9581 SC_EKtot= 3.9581 SC_EPtot = 0.0000 - SC_BOND= 1.5265 SC_ANGLE= 0.9966 SC_DIHED = 6.0891 - SC_14NB= 0.6947 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 204000 TIME(PS) = 428.000 TEMP(K) = 298.94 PRESS = 0.0 - Etot = -15540.2576 EKtot = 3528.3323 EPtot = -19068.5899 - BOND = 19.4983 ANGLE = 16.4585 DIHED = 18.3980 - 1-4 NB = 17.1864 1-4 EEL = -649.5053 VDWAALS = 2850.6366 - EELEC = -21341.2623 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59797.7365 - Density = 0.9927 - DV/DL = -44.1337 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 204000 TIME(PS) = 428.000 TEMP(K) = 298.60 PRESS = 0.0 - Etot = -15538.0056 EKtot = 3530.5842 EPtot = -19068.5899 - BOND = 19.4983 ANGLE = 16.4585 DIHED = 18.3980 - 1-4 NB = 17.1864 1-4 EEL = -649.5053 VDWAALS = 2850.6366 - EELEC = -21341.2623 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59797.7365 - Density = 0.9939 - DV/DL = -44.1337 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 226.67 - SC_Etot= 4.7296 SC_EKtot= 4.7296 SC_EPtot = 0.0000 - SC_BOND= 7.5274 SC_ANGLE= 3.8730 SC_DIHED = 4.0512 - SC_14NB= 1.2771 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 205000 TIME(PS) = 430.000 TEMP(K) = 289.31 PRESS = 0.0 - Etot = -15586.7227 EKtot = 3414.7312 EPtot = -19001.4539 - BOND = 27.6602 ANGLE = 20.2179 DIHED = 17.6742 - 1-4 NB = 13.4964 1-4 EEL = -643.8078 VDWAALS = 2767.9212 - EELEC = -21204.6160 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60091.2706 - Density = 0.9878 - DV/DL = -39.4296 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 205000 TIME(PS) = 430.000 TEMP(K) = 289.36 PRESS = 0.0 - Etot = -15580.1705 EKtot = 3421.2834 EPtot = -19001.4539 - BOND = 27.6602 ANGLE = 20.2179 DIHED = 17.6742 - 1-4 NB = 13.4964 1-4 EEL = -643.8078 VDWAALS = 2767.9212 - EELEC = -21204.6160 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60091.2706 - Density = 0.9890 - DV/DL = -39.4296 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 363.14 - SC_Etot= 7.5772 SC_EKtot= 7.5772 SC_EPtot = 0.0000 - SC_BOND= 2.4112 SC_ANGLE= 2.5111 SC_DIHED = 6.2723 - SC_14NB= 0.5101 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 206000 TIME(PS) = 432.000 TEMP(K) = 299.03 PRESS = 0.0 - Etot = -15555.5444 EKtot = 3529.4712 EPtot = -19085.0156 - BOND = 21.9198 ANGLE = 17.1000 DIHED = 19.0171 - 1-4 NB = 16.6098 1-4 EEL = -643.1059 VDWAALS = 2827.1747 - EELEC = -21343.7312 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60223.1670 - Density = 0.9857 - DV/DL = -58.2828 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 206000 TIME(PS) = 432.000 TEMP(K) = 299.00 PRESS = 0.0 - Etot = -15549.6482 EKtot = 3535.3674 EPtot = -19085.0156 - BOND = 21.9198 ANGLE = 17.1000 DIHED = 19.0171 - 1-4 NB = 16.6098 1-4 EEL = -643.1059 VDWAALS = 2827.1747 - EELEC = -21343.7312 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60223.1670 - Density = 0.9869 - DV/DL = -58.2828 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 292.04 - SC_Etot= 6.0936 SC_EKtot= 6.0936 SC_EPtot = 0.0000 - SC_BOND= 1.8531 SC_ANGLE= 5.0819 SC_DIHED = 7.7527 - SC_14NB= 1.4830 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 207000 TIME(PS) = 434.000 TEMP(K) = 291.87 PRESS = 0.0 - Etot = -15566.8922 EKtot = 3444.9480 EPtot = -19011.8402 - BOND = 19.1922 ANGLE = 19.4833 DIHED = 24.0989 - 1-4 NB = 13.1910 1-4 EEL = -645.2840 VDWAALS = 2831.7718 - EELEC = -21274.2934 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59946.3884 - Density = 0.9902 - DV/DL = -41.4245 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 207000 TIME(PS) = 434.000 TEMP(K) = 291.74 PRESS = 0.0 - Etot = -15562.3961 EKtot = 3449.4441 EPtot = -19011.8402 - BOND = 19.1922 ANGLE = 19.4833 DIHED = 24.0989 - 1-4 NB = 13.1910 1-4 EEL = -645.2840 VDWAALS = 2831.7718 - EELEC = -21274.2934 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59946.3884 - Density = 0.9914 - DV/DL = -41.4245 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 252.46 - SC_Etot= 5.2677 SC_EKtot= 5.2677 SC_EPtot = 0.0000 - SC_BOND= 6.1669 SC_ANGLE= 2.8768 SC_DIHED = 4.2669 - SC_14NB= 1.1424 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 208000 TIME(PS) = 436.000 TEMP(K) = 300.41 PRESS = 0.0 - Etot = -15554.2139 EKtot = 3545.7188 EPtot = -19099.9327 - BOND = 25.9486 ANGLE = 19.2184 DIHED = 20.9919 - 1-4 NB = 15.9568 1-4 EEL = -642.1548 VDWAALS = 2847.9074 - EELEC = -21387.8010 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60024.8504 - Density = 0.9889 - DV/DL = -32.8700 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 208000 TIME(PS) = 436.000 TEMP(K) = 300.44 PRESS = 0.0 - Etot = -15547.5555 EKtot = 3552.3772 EPtot = -19099.9327 - BOND = 25.9486 ANGLE = 19.2184 DIHED = 20.9919 - 1-4 NB = 15.9568 1-4 EEL = -642.1548 VDWAALS = 2847.9074 - EELEC = -21387.8010 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60024.8504 - Density = 0.9901 - DV/DL = -32.8700 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 334.22 - SC_Etot= 6.9738 SC_EKtot= 6.9738 SC_EPtot = 0.0000 - SC_BOND= 2.2542 SC_ANGLE= 2.6251 SC_DIHED = 4.2873 - SC_14NB= 0.9671 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 209000 TIME(PS) = 438.000 TEMP(K) = 298.10 PRESS = 0.0 - Etot = -15509.1597 EKtot = 3518.4478 EPtot = -19027.6074 - BOND = 19.4180 ANGLE = 14.9447 DIHED = 14.5209 - 1-4 NB = 16.1313 1-4 EEL = -642.6512 VDWAALS = 2838.9906 - EELEC = -21288.9616 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.5913 - Density = 0.9911 - DV/DL = -40.8348 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 209000 TIME(PS) = 438.000 TEMP(K) = 298.31 PRESS = 0.0 - Etot = -15500.4121 EKtot = 3527.1953 EPtot = -19027.6074 - BOND = 19.4180 ANGLE = 14.9447 DIHED = 14.5209 - 1-4 NB = 16.1313 1-4 EEL = -642.6512 VDWAALS = 2838.9906 - EELEC = -21288.9616 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.5913 - Density = 0.9923 - DV/DL = -40.8348 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 463.87 - SC_Etot= 9.6790 SC_EKtot= 9.6790 SC_EPtot = 0.0000 - SC_BOND= 1.9934 SC_ANGLE= 1.5115 SC_DIHED = 5.1884 - SC_14NB= 0.3333 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 210000 TIME(PS) = 440.000 TEMP(K) = 299.60 PRESS = 0.0 - Etot = -15528.7615 EKtot = 3536.1958 EPtot = -19064.9573 - BOND = 15.3741 ANGLE = 17.2091 DIHED = 21.6924 - 1-4 NB = 16.8783 1-4 EEL = -642.8060 VDWAALS = 2725.6158 - EELEC = -21218.9210 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60112.7980 - Density = 0.9875 - DV/DL = -36.2962 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 210000 TIME(PS) = 440.000 TEMP(K) = 299.69 PRESS = 0.0 - Etot = -15521.5442 EKtot = 3543.4131 EPtot = -19064.9573 - BOND = 15.3741 ANGLE = 17.2091 DIHED = 21.6924 - 1-4 NB = 16.8783 1-4 EEL = -642.8060 VDWAALS = 2725.6158 - EELEC = -21218.9210 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60112.7980 - Density = 0.9887 - DV/DL = -36.2962 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 374.48 - SC_Etot= 7.8136 SC_EKtot= 7.8136 SC_EPtot = 0.0000 - SC_BOND= 3.8265 SC_ANGLE= 4.4490 SC_DIHED = 8.0890 - SC_14NB= 0.6644 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 211000 TIME(PS) = 442.000 TEMP(K) = 296.36 PRESS = 0.0 - Etot = -15540.9549 EKtot = 3497.9084 EPtot = -19038.8634 - BOND = 24.7088 ANGLE = 18.3398 DIHED = 14.4504 - 1-4 NB = 14.8422 1-4 EEL = -643.9901 VDWAALS = 2812.0149 - EELEC = -21279.2294 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60214.3171 - Density = 0.9858 - DV/DL = -36.7758 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 211000 TIME(PS) = 442.000 TEMP(K) = 296.51 PRESS = 0.0 - Etot = -15533.0018 EKtot = 3505.8616 EPtot = -19038.8634 - BOND = 24.7088 ANGLE = 18.3398 DIHED = 14.4504 - 1-4 NB = 14.8422 1-4 EEL = -643.9901 VDWAALS = 2812.0149 - EELEC = -21279.2294 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60214.3171 - Density = 0.9870 - DV/DL = -36.7758 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 391.32 - SC_Etot= 8.1652 SC_EKtot= 8.1652 SC_EPtot = 0.0000 - SC_BOND= 2.5883 SC_ANGLE= 3.9524 SC_DIHED = 3.0816 - SC_14NB= 0.5243 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 212000 TIME(PS) = 444.000 TEMP(K) = 306.93 PRESS = 0.0 - Etot = -15502.6040 EKtot = 3622.6287 EPtot = -19125.2326 - BOND = 22.6338 ANGLE = 20.5977 DIHED = 20.6572 - 1-4 NB = 15.5424 1-4 EEL = -637.1940 VDWAALS = 2829.8305 - EELEC = -21397.3002 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60234.1017 - Density = 0.9855 - DV/DL = -41.1894 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 212000 TIME(PS) = 444.000 TEMP(K) = 306.80 PRESS = 0.0 - Etot = -15497.6352 EKtot = 3627.5974 EPtot = -19125.2326 - BOND = 22.6338 ANGLE = 20.5977 DIHED = 20.6572 - 1-4 NB = 15.5424 1-4 EEL = -637.1940 VDWAALS = 2829.8305 - EELEC = -21397.3002 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60234.1017 - Density = 0.9867 - DV/DL = -41.1894 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 248.25 - SC_Etot= 5.1798 SC_EKtot= 5.1798 SC_EPtot = 0.0000 - SC_BOND= 1.6196 SC_ANGLE= 1.7790 SC_DIHED = 4.7184 - SC_14NB= 0.6517 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 213000 TIME(PS) = 446.000 TEMP(K) = 297.00 PRESS = 0.0 - Etot = -15472.6304 EKtot = 3505.4180 EPtot = -18978.0483 - BOND = 14.7811 ANGLE = 22.4834 DIHED = 19.4023 - 1-4 NB = 14.6093 1-4 EEL = -636.7975 VDWAALS = 2793.3253 - EELEC = -21205.8522 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60691.9468 - Density = 0.9780 - DV/DL = -42.9511 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 213000 TIME(PS) = 446.000 TEMP(K) = 297.28 PRESS = 0.0 - Etot = -15463.0432 EKtot = 3515.0051 EPtot = -18978.0483 - BOND = 14.7811 ANGLE = 22.4834 DIHED = 19.4023 - 1-4 NB = 14.6093 1-4 EEL = -636.7975 VDWAALS = 2793.3253 - EELEC = -21205.8522 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60691.9468 - Density = 0.9793 - DV/DL = -42.9511 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 501.62 - SC_Etot= 10.4665 SC_EKtot= 10.4665 SC_EPtot = 0.0000 - SC_BOND= 0.8391 SC_ANGLE= 1.3756 SC_DIHED = 6.0570 - SC_14NB= 0.5342 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 214000 TIME(PS) = 448.000 TEMP(K) = 298.04 PRESS = 0.0 - Etot = -15573.7374 EKtot = 3517.7219 EPtot = -19091.4593 - BOND = 22.3028 ANGLE = 20.4300 DIHED = 13.4947 - 1-4 NB = 14.6293 1-4 EEL = -641.8628 VDWAALS = 2721.0520 - EELEC = -21241.5053 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60856.1663 - Density = 0.9754 - DV/DL = -37.0203 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 214000 TIME(PS) = 448.000 TEMP(K) = 298.08 PRESS = 0.0 - Etot = -15567.0548 EKtot = 3524.4045 EPtot = -19091.4593 - BOND = 22.3028 ANGLE = 20.4300 DIHED = 13.4947 - 1-4 NB = 14.6293 1-4 EEL = -641.8628 VDWAALS = 2721.0520 - EELEC = -21241.5053 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60856.1663 - Density = 0.9766 - DV/DL = -37.0203 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 472.92 - SC_Etot= 9.8677 SC_EKtot= 9.8677 SC_EPtot = 0.0000 - SC_BOND= 1.4119 SC_ANGLE= 2.5598 SC_DIHED = 3.7812 - SC_14NB= 0.3388 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 215000 TIME(PS) = 450.000 TEMP(K) = 298.72 PRESS = 0.0 - Etot = -15387.3922 EKtot = 3525.7153 EPtot = -18913.1075 - BOND = 20.8444 ANGLE = 31.3467 DIHED = 17.8266 - 1-4 NB = 15.9476 1-4 EEL = -649.3318 VDWAALS = 2748.0437 - EELEC = -21097.7847 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60488.6830 - Density = 0.9813 - DV/DL = -42.3268 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 215000 TIME(PS) = 450.000 TEMP(K) = 298.41 PRESS = 0.0 - Etot = -15384.7554 EKtot = 3528.3521 EPtot = -18913.1075 - BOND = 20.8444 ANGLE = 31.3467 DIHED = 17.8266 - 1-4 NB = 15.9476 1-4 EEL = -649.3318 VDWAALS = 2748.0437 - EELEC = -21097.7847 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60488.6830 - Density = 0.9825 - DV/DL = -42.3268 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 158.30 - SC_Etot= 3.3029 SC_EKtot= 3.3029 SC_EPtot = 0.0000 - SC_BOND= 3.0133 SC_ANGLE= 3.8131 SC_DIHED = 5.3533 - SC_14NB= 0.8011 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 216000 TIME(PS) = 452.000 TEMP(K) = 301.00 PRESS = 0.0 - Etot = -15342.6346 EKtot = 3552.6255 EPtot = -18895.2600 - BOND = 18.8603 ANGLE = 18.8248 DIHED = 14.1806 - 1-4 NB = 14.7534 1-4 EEL = -638.4199 VDWAALS = 2754.2551 - EELEC = -21077.7142 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60344.4074 - Density = 0.9837 - DV/DL = -37.3037 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 216000 TIME(PS) = 452.000 TEMP(K) = 301.38 PRESS = 0.0 - Etot = -15331.7889 EKtot = 3563.4712 EPtot = -18895.2600 - BOND = 18.8603 ANGLE = 18.8248 DIHED = 14.1806 - 1-4 NB = 14.7534 1-4 EEL = -638.4199 VDWAALS = 2754.2551 - EELEC = -21077.7142 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60344.4074 - Density = 0.9849 - DV/DL = -37.3037 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 525.79 - SC_Etot= 10.9709 SC_EKtot= 10.9709 SC_EPtot = 0.0000 - SC_BOND= 4.6451 SC_ANGLE= 2.8895 SC_DIHED = 4.4778 - SC_14NB= 1.3986 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 217000 TIME(PS) = 454.000 TEMP(K) = 299.35 PRESS = 0.0 - Etot = -15459.3812 EKtot = 3533.2302 EPtot = -18992.6115 - BOND = 21.0546 ANGLE = 30.3997 DIHED = 20.2005 - 1-4 NB = 15.0411 1-4 EEL = -641.5940 VDWAALS = 2749.3869 - EELEC = -21187.1003 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60623.7226 - Density = 0.9791 - DV/DL = -35.2767 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 217000 TIME(PS) = 454.000 TEMP(K) = 299.18 PRESS = 0.0 - Etot = -15455.1237 EKtot = 3537.4878 EPtot = -18992.6115 - BOND = 21.0546 ANGLE = 30.3997 DIHED = 20.2005 - 1-4 NB = 15.0411 1-4 EEL = -641.5940 VDWAALS = 2749.3869 - EELEC = -21187.1003 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60623.7226 - Density = 0.9804 - DV/DL = -35.2767 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 274.38 - SC_Etot= 5.7250 SC_EKtot= 5.7250 SC_EPtot = 0.0000 - SC_BOND= 2.0294 SC_ANGLE= 6.3181 SC_DIHED = 3.6684 - SC_14NB= 0.1617 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 218000 TIME(PS) = 456.000 TEMP(K) = 302.09 PRESS = 0.0 - Etot = -15436.5106 EKtot = 3565.5356 EPtot = -19002.0462 - BOND = 19.9015 ANGLE = 20.0210 DIHED = 16.4427 - 1-4 NB = 14.5894 1-4 EEL = -636.0674 VDWAALS = 2764.8472 - EELEC = -21201.7806 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60612.6885 - Density = 0.9793 - DV/DL = -38.3939 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 218000 TIME(PS) = 456.000 TEMP(K) = 301.98 PRESS = 0.0 - Etot = -15431.4803 EKtot = 3570.5659 EPtot = -19002.0462 - BOND = 19.9015 ANGLE = 20.0210 DIHED = 16.4427 - 1-4 NB = 14.5894 1-4 EEL = -636.0674 VDWAALS = 2764.8472 - EELEC = -21201.7806 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60612.6885 - Density = 0.9805 - DV/DL = -38.3939 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 411.39 - SC_Etot= 8.5838 SC_EKtot= 8.5838 SC_EPtot = 0.0000 - SC_BOND= 2.5703 SC_ANGLE= 5.6334 SC_DIHED = 3.9153 - SC_14NB= 0.5113 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 219000 TIME(PS) = 458.000 TEMP(K) = 295.14 PRESS = 0.0 - Etot = -15444.4260 EKtot = 3483.4868 EPtot = -18927.9128 - BOND = 20.7239 ANGLE = 14.9624 DIHED = 16.6173 - 1-4 NB = 16.7247 1-4 EEL = -647.8343 VDWAALS = 2743.1422 - EELEC = -21092.2490 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60513.8814 - Density = 0.9809 - DV/DL = -34.9534 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 219000 TIME(PS) = 458.000 TEMP(K) = 295.21 PRESS = 0.0 - Etot = -15437.4030 EKtot = 3490.5098 EPtot = -18927.9128 - BOND = 20.7239 ANGLE = 14.9624 DIHED = 16.6173 - 1-4 NB = 16.7247 1-4 EEL = -647.8343 VDWAALS = 2743.1422 - EELEC = -21092.2490 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60513.8814 - Density = 0.9821 - DV/DL = -34.9534 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 401.72 - SC_Etot= 8.3821 SC_EKtot= 8.3821 SC_EPtot = 0.0000 - SC_BOND= 1.7691 SC_ANGLE= 2.9156 SC_DIHED = 4.2002 - SC_14NB= 0.2272 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 220000 TIME(PS) = 460.000 TEMP(K) = 301.14 PRESS = 0.0 - Etot = -15468.1507 EKtot = 3554.3384 EPtot = -19022.4891 - BOND = 18.4671 ANGLE = 22.4520 DIHED = 21.0125 - 1-4 NB = 15.1347 1-4 EEL = -640.1014 VDWAALS = 2700.1648 - EELEC = -21159.6188 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60303.1048 - Density = 0.9844 - DV/DL = -29.4754 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 220000 TIME(PS) = 460.000 TEMP(K) = 301.21 PRESS = 0.0 - Etot = -15461.0116 EKtot = 3561.4775 EPtot = -19022.4891 - BOND = 18.4671 ANGLE = 22.4520 DIHED = 21.0125 - 1-4 NB = 15.1347 1-4 EEL = -640.1014 VDWAALS = 2700.1648 - EELEC = -21159.6188 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60303.1048 - Density = 0.9856 - DV/DL = -29.4754 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 355.45 - SC_Etot= 7.4167 SC_EKtot= 7.4167 SC_EPtot = 0.0000 - SC_BOND= 2.6480 SC_ANGLE= 1.5356 SC_DIHED = 5.2273 - SC_14NB= 0.5604 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 221000 TIME(PS) = 462.000 TEMP(K) = 299.29 PRESS = 0.0 - Etot = -15421.3321 EKtot = 3532.4954 EPtot = -18953.8274 - BOND = 18.4487 ANGLE = 23.6007 DIHED = 18.0540 - 1-4 NB = 15.3178 1-4 EEL = -644.1318 VDWAALS = 2771.9717 - EELEC = -21157.0885 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59831.1262 - Density = 0.9921 - DV/DL = -34.9594 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 221000 TIME(PS) = 462.000 TEMP(K) = 299.37 PRESS = 0.0 - Etot = -15414.0992 EKtot = 3539.7283 EPtot = -18953.8274 - BOND = 18.4487 ANGLE = 23.6007 DIHED = 18.0540 - 1-4 NB = 15.3178 1-4 EEL = -644.1318 VDWAALS = 2771.9717 - EELEC = -21157.0885 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59831.1262 - Density = 0.9933 - DV/DL = -34.9594 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 402.85 - SC_Etot= 8.4056 SC_EKtot= 8.4056 SC_EPtot = 0.0000 - SC_BOND= 1.8270 SC_ANGLE= 2.3984 SC_DIHED = 6.7978 - SC_14NB= 0.4763 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 222000 TIME(PS) = 464.000 TEMP(K) = 297.45 PRESS = 0.0 - Etot = -15532.7239 EKtot = 3510.7339 EPtot = -19043.4578 - BOND = 19.1424 ANGLE = 22.2271 DIHED = 20.5412 - 1-4 NB = 15.9656 1-4 EEL = -645.1733 VDWAALS = 2769.9713 - EELEC = -21246.1321 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59752.0246 - Density = 0.9934 - DV/DL = -36.5854 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 222000 TIME(PS) = 464.000 TEMP(K) = 297.51 PRESS = 0.0 - Etot = -15525.8118 EKtot = 3517.6460 EPtot = -19043.4578 - BOND = 19.1424 ANGLE = 22.2271 DIHED = 20.5412 - 1-4 NB = 15.9656 1-4 EEL = -645.1733 VDWAALS = 2769.9713 - EELEC = -21246.1321 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59752.0246 - Density = 0.9947 - DV/DL = -36.5854 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 375.71 - SC_Etot= 7.8394 SC_EKtot= 7.8394 SC_EPtot = 0.0000 - SC_BOND= 1.1921 SC_ANGLE= 1.9170 SC_DIHED = 6.6389 - SC_14NB= 0.4723 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 223000 TIME(PS) = 466.000 TEMP(K) = 305.04 PRESS = 0.0 - Etot = -15300.1699 EKtot = 3600.4180 EPtot = -18900.5878 - BOND = 21.0942 ANGLE = 22.7464 DIHED = 15.9029 - 1-4 NB = 13.5012 1-4 EEL = -643.7368 VDWAALS = 2668.1657 - EELEC = -20998.2615 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60433.5155 - Density = 0.9822 - DV/DL = -28.0721 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 223000 TIME(PS) = 466.000 TEMP(K) = 305.05 PRESS = 0.0 - Etot = -15293.7734 EKtot = 3606.8145 EPtot = -18900.5878 - BOND = 21.0942 ANGLE = 22.7464 DIHED = 15.9029 - 1-4 NB = 13.5012 1-4 EEL = -643.7368 VDWAALS = 2668.1657 - EELEC = -20998.2615 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60433.5155 - Density = 0.9834 - DV/DL = -28.0721 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 330.12 - SC_Etot= 6.8882 SC_EKtot= 6.8882 SC_EPtot = 0.0000 - SC_BOND= 2.1616 SC_ANGLE= 3.6320 SC_DIHED = 5.6959 - SC_14NB= 1.3616 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 224000 TIME(PS) = 468.000 TEMP(K) = 295.59 PRESS = 0.0 - Etot = -15428.8852 EKtot = 3488.8496 EPtot = -18917.7348 - BOND = 23.0175 ANGLE = 15.6779 DIHED = 15.1289 - 1-4 NB = 13.5470 1-4 EEL = -637.0818 VDWAALS = 2793.9994 - EELEC = -21142.0238 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60872.4710 - Density = 0.9751 - DV/DL = -33.4520 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 224000 TIME(PS) = 468.000 TEMP(K) = 295.59 PRESS = 0.0 - Etot = -15422.7099 EKtot = 3495.0249 EPtot = -18917.7348 - BOND = 23.0175 ANGLE = 15.6779 DIHED = 15.1289 - 1-4 NB = 13.5470 1-4 EEL = -637.0818 VDWAALS = 2793.9994 - EELEC = -21142.0238 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60872.4710 - Density = 0.9763 - DV/DL = -33.4520 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 334.06 - SC_Etot= 6.9704 SC_EKtot= 6.9704 SC_EPtot = 0.0000 - SC_BOND= 3.4226 SC_ANGLE= 1.9885 SC_DIHED = 7.2584 - SC_14NB= 0.8385 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 225000 TIME(PS) = 470.000 TEMP(K) = 302.58 PRESS = 0.0 - Etot = -15463.7016 EKtot = 3571.2935 EPtot = -19034.9950 - BOND = 22.4763 ANGLE = 25.9474 DIHED = 15.0279 - 1-4 NB = 14.1194 1-4 EEL = -643.1633 VDWAALS = 2828.3743 - EELEC = -21297.7771 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60429.9368 - Density = 0.9823 - DV/DL = -37.1989 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 225000 TIME(PS) = 470.000 TEMP(K) = 302.46 PRESS = 0.0 - Etot = -15458.7733 EKtot = 3576.2217 EPtot = -19034.9950 - BOND = 22.4763 ANGLE = 25.9474 DIHED = 15.0279 - 1-4 NB = 14.1194 1-4 EEL = -643.1633 VDWAALS = 2828.3743 - EELEC = -21297.7771 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60429.9368 - Density = 0.9835 - DV/DL = -37.1989 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 260.76 - SC_Etot= 5.4409 SC_EKtot= 5.4409 SC_EPtot = 0.0000 - SC_BOND= 1.8414 SC_ANGLE= 1.4553 SC_DIHED = 9.5779 - SC_14NB= 1.0865 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 226000 TIME(PS) = 472.000 TEMP(K) = 294.28 PRESS = 0.0 - Etot = -15499.2636 EKtot = 3473.4133 EPtot = -18972.6769 - BOND = 28.6814 ANGLE = 23.1352 DIHED = 17.6979 - 1-4 NB = 16.1680 1-4 EEL = -642.0953 VDWAALS = 2821.6138 - EELEC = -21237.8780 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60490.6333 - Density = 0.9813 - DV/DL = -30.2942 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 226000 TIME(PS) = 472.000 TEMP(K) = 294.10 PRESS = 0.0 - Etot = -15495.3036 EKtot = 3477.3733 EPtot = -18972.6769 - BOND = 28.6814 ANGLE = 23.1352 DIHED = 17.6979 - 1-4 NB = 16.1680 1-4 EEL = -642.0953 VDWAALS = 2821.6138 - EELEC = -21237.8780 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60490.6333 - Density = 0.9825 - DV/DL = -30.2942 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 217.94 - SC_Etot= 4.5474 SC_EKtot= 4.5474 SC_EPtot = 0.0000 - SC_BOND= 3.7304 SC_ANGLE= 7.2244 SC_DIHED = 5.7986 - SC_14NB= 1.0651 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 227000 TIME(PS) = 474.000 TEMP(K) = 297.50 PRESS = 0.0 - Etot = -15640.8774 EKtot = 3511.3213 EPtot = -19152.1987 - BOND = 19.9007 ANGLE = 23.4820 DIHED = 18.7084 - 1-4 NB = 13.9619 1-4 EEL = -646.4619 VDWAALS = 2651.5851 - EELEC = -21233.3749 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59939.5054 - Density = 0.9903 - DV/DL = -49.9637 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 227000 TIME(PS) = 474.000 TEMP(K) = 297.42 PRESS = 0.0 - Etot = -15635.6091 EKtot = 3516.5896 EPtot = -19152.1987 - BOND = 19.9007 ANGLE = 23.4820 DIHED = 18.7084 - 1-4 NB = 13.9619 1-4 EEL = -646.4619 VDWAALS = 2651.5851 - EELEC = -21233.3749 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59939.5054 - Density = 0.9915 - DV/DL = -49.9637 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 285.87 - SC_Etot= 5.9647 SC_EKtot= 5.9647 SC_EPtot = 0.0000 - SC_BOND= 1.7727 SC_ANGLE= 1.3338 SC_DIHED = 10.7761 - SC_14NB= 0.6574 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 228000 TIME(PS) = 476.000 TEMP(K) = 293.84 PRESS = 0.0 - Etot = -15490.3158 EKtot = 3468.1379 EPtot = -18958.4538 - BOND = 27.5669 ANGLE = 21.3611 DIHED = 18.4331 - 1-4 NB = 15.1398 1-4 EEL = -646.3307 VDWAALS = 2751.4191 - EELEC = -21146.0430 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59975.3618 - Density = 0.9897 - DV/DL = -38.4459 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 228000 TIME(PS) = 476.000 TEMP(K) = 293.62 PRESS = 0.0 - Etot = -15486.7277 EKtot = 3471.7261 EPtot = -18958.4538 - BOND = 27.5669 ANGLE = 21.3611 DIHED = 18.4331 - 1-4 NB = 15.1398 1-4 EEL = -646.3307 VDWAALS = 2751.4191 - EELEC = -21146.0430 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59975.3618 - Density = 0.9910 - DV/DL = -38.4459 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 210.48 - SC_Etot= 4.3917 SC_EKtot= 4.3917 SC_EPtot = 0.0000 - SC_BOND= 4.3047 SC_ANGLE= 2.6009 SC_DIHED = 9.3971 - SC_14NB= 0.2117 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 229000 TIME(PS) = 478.000 TEMP(K) = 290.21 PRESS = 0.0 - Etot = -15579.1478 EKtot = 3425.3630 EPtot = -19004.5108 - BOND = 17.6776 ANGLE = 17.7860 DIHED = 14.5243 - 1-4 NB = 12.5251 1-4 EEL = -637.3752 VDWAALS = 2744.5475 - EELEC = -21174.1960 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60866.9121 - Density = 0.9752 - DV/DL = -15.3491 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 229000 TIME(PS) = 478.000 TEMP(K) = 290.05 PRESS = 0.0 - Etot = -15575.0047 EKtot = 3429.5061 EPtot = -19004.5108 - BOND = 17.6776 ANGLE = 17.7860 DIHED = 14.5243 - 1-4 NB = 12.5251 1-4 EEL = -637.3752 VDWAALS = 2744.5475 - EELEC = -21174.1960 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60866.9121 - Density = 0.9764 - DV/DL = -15.3491 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 207.73 - SC_Etot= 4.3345 SC_EKtot= 4.3345 SC_EPtot = 0.0000 - SC_BOND= 3.7628 SC_ANGLE= 1.8176 SC_DIHED = 8.4018 - SC_14NB= 0.3172 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 230000 TIME(PS) = 480.000 TEMP(K) = 301.78 PRESS = 0.0 - Etot = -15429.6109 EKtot = 3561.9331 EPtot = -18991.5440 - BOND = 17.2464 ANGLE = 21.1090 DIHED = 18.6424 - 1-4 NB = 14.9409 1-4 EEL = -643.3239 VDWAALS = 2826.8750 - EELEC = -21247.0339 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60492.9908 - Density = 0.9813 - DV/DL = -42.1697 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 230000 TIME(PS) = 480.000 TEMP(K) = 301.83 PRESS = 0.0 - Etot = -15422.7964 EKtot = 3568.7476 EPtot = -18991.5440 - BOND = 17.2464 ANGLE = 21.1090 DIHED = 18.6424 - 1-4 NB = 14.9409 1-4 EEL = -643.3239 VDWAALS = 2826.8750 - EELEC = -21247.0339 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60492.9908 - Density = 0.9825 - DV/DL = -42.1697 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 352.92 - SC_Etot= 7.3638 SC_EKtot= 7.3638 SC_EPtot = 0.0000 - SC_BOND= 2.9693 SC_ANGLE= 1.6243 SC_DIHED = 7.2613 - SC_14NB= 0.7148 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 231000 TIME(PS) = 482.000 TEMP(K) = 299.21 PRESS = 0.0 - Etot = -15441.0873 EKtot = 3531.5732 EPtot = -18972.6605 - BOND = 19.1183 ANGLE = 16.3574 DIHED = 15.1440 - 1-4 NB = 13.1754 1-4 EEL = -637.7744 VDWAALS = 2868.8118 - EELEC = -21267.4931 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60194.5477 - Density = 0.9861 - DV/DL = -28.6913 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 231000 TIME(PS) = 482.000 TEMP(K) = 299.51 PRESS = 0.0 - Etot = -15431.3534 EKtot = 3541.3071 EPtot = -18972.6605 - BOND = 19.1183 ANGLE = 16.3574 DIHED = 15.1440 - 1-4 NB = 13.1754 1-4 EEL = -637.7744 VDWAALS = 2868.8118 - EELEC = -21267.4931 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60194.5477 - Density = 0.9873 - DV/DL = -28.6913 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 469.15 - SC_Etot= 9.7891 SC_EKtot= 9.7891 SC_EPtot = 0.0000 - SC_BOND= 0.4860 SC_ANGLE= 4.4087 SC_DIHED = 3.6554 - SC_14NB= 0.3286 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 232000 TIME(PS) = 484.000 TEMP(K) = 292.65 PRESS = 0.0 - Etot = -15625.8112 EKtot = 3454.0930 EPtot = -19079.9042 - BOND = 22.6589 ANGLE = 17.1820 DIHED = 16.4427 - 1-4 NB = 14.2057 1-4 EEL = -640.5435 VDWAALS = 2739.3361 - EELEC = -21249.1862 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59301.6197 - Density = 1.0010 - DV/DL = -32.1671 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 232000 TIME(PS) = 484.000 TEMP(K) = 292.41 PRESS = 0.0 - Etot = -15622.5495 EKtot = 3457.3547 EPtot = -19079.9042 - BOND = 22.6589 ANGLE = 17.1820 DIHED = 16.4427 - 1-4 NB = 14.2057 1-4 EEL = -640.5435 VDWAALS = 2739.3361 - EELEC = -21249.1862 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59301.6197 - Density = 1.0022 - DV/DL = -32.1671 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 189.06 - SC_Etot= 3.9449 SC_EKtot= 3.9449 SC_EPtot = 0.0000 - SC_BOND= 3.0793 SC_ANGLE= 3.9303 SC_DIHED = 6.0237 - SC_14NB= 1.1477 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 233000 TIME(PS) = 486.000 TEMP(K) = 298.15 PRESS = 0.0 - Etot = -15554.5589 EKtot = 3519.0747 EPtot = -19073.6336 - BOND = 21.8850 ANGLE = 18.4138 DIHED = 21.2314 - 1-4 NB = 13.2746 1-4 EEL = -636.0604 VDWAALS = 2736.4744 - EELEC = -21248.8524 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59741.3490 - Density = 0.9936 - DV/DL = -23.9601 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 233000 TIME(PS) = 486.000 TEMP(K) = 297.79 PRESS = 0.0 - Etot = -15552.6263 EKtot = 3521.0073 EPtot = -19073.6336 - BOND = 21.8850 ANGLE = 18.4138 DIHED = 21.2314 - 1-4 NB = 13.2746 1-4 EEL = -636.0604 VDWAALS = 2736.4744 - EELEC = -21248.8524 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59741.3490 - Density = 0.9948 - DV/DL = -23.9601 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 142.60 - SC_Etot= 2.9753 SC_EKtot= 2.9753 SC_EPtot = 0.0000 - SC_BOND= 2.6705 SC_ANGLE= 3.3508 SC_DIHED = 4.4765 - SC_14NB= 0.5606 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 234000 TIME(PS) = 488.000 TEMP(K) = 301.14 PRESS = 0.0 - Etot = -15421.3750 EKtot = 3554.3838 EPtot = -18975.7588 - BOND = 20.0079 ANGLE = 24.9136 DIHED = 20.0117 - 1-4 NB = 13.6160 1-4 EEL = -642.1783 VDWAALS = 2783.5649 - EELEC = -21195.6946 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60069.8259 - Density = 0.9882 - DV/DL = -41.3593 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 234000 TIME(PS) = 488.000 TEMP(K) = 301.25 PRESS = 0.0 - Etot = -15413.8335 EKtot = 3561.9253 EPtot = -18975.7588 - BOND = 20.0079 ANGLE = 24.9136 DIHED = 20.0117 - 1-4 NB = 13.6160 1-4 EEL = -642.1783 VDWAALS = 2783.5649 - EELEC = -21195.6946 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60069.8259 - Density = 0.9894 - DV/DL = -41.3593 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 388.22 - SC_Etot= 8.1005 SC_EKtot= 8.1005 SC_EPtot = 0.0000 - SC_BOND= 5.5455 SC_ANGLE= 2.8528 SC_DIHED = 5.8864 - SC_14NB= 0.4109 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 235000 TIME(PS) = 490.000 TEMP(K) = 301.77 PRESS = 0.0 - Etot = -15536.4093 EKtot = 3561.8181 EPtot = -19098.2274 - BOND = 17.3644 ANGLE = 23.3409 DIHED = 16.1219 - 1-4 NB = 14.1587 1-4 EEL = -634.9572 VDWAALS = 2883.2559 - EELEC = -21417.5120 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60116.6357 - Density = 0.9874 - DV/DL = -48.2785 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 235000 TIME(PS) = 490.000 TEMP(K) = 301.73 PRESS = 0.0 - Etot = -15530.5797 EKtot = 3567.6477 EPtot = -19098.2274 - BOND = 17.3644 ANGLE = 23.3409 DIHED = 16.1219 - 1-4 NB = 14.1587 1-4 EEL = -634.9572 VDWAALS = 2883.2559 - EELEC = -21417.5120 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60116.6357 - Density = 0.9886 - DV/DL = -48.2785 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 282.38 - SC_Etot= 5.8920 SC_EKtot= 5.8920 SC_EPtot = 0.0000 - SC_BOND= 3.9487 SC_ANGLE= 5.8684 SC_DIHED = 5.6842 - SC_14NB= 0.5093 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 236000 TIME(PS) = 492.000 TEMP(K) = 293.92 PRESS = 0.0 - Etot = -15592.4758 EKtot = 3469.0994 EPtot = -19061.5752 - BOND = 20.6684 ANGLE = 18.9857 DIHED = 16.3588 - 1-4 NB = 16.5437 1-4 EEL = -645.4191 VDWAALS = 2802.5291 - EELEC = -21291.2418 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59859.2535 - Density = 0.9917 - DV/DL = -27.0346 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 236000 TIME(PS) = 492.000 TEMP(K) = 293.96 PRESS = 0.0 - Etot = -15585.8240 EKtot = 3475.7512 EPtot = -19061.5752 - BOND = 20.6684 ANGLE = 18.9857 DIHED = 16.3588 - 1-4 NB = 16.5437 1-4 EEL = -645.4191 VDWAALS = 2802.5291 - EELEC = -21291.2418 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59859.2535 - Density = 0.9929 - DV/DL = -27.0346 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 347.14 - SC_Etot= 7.2433 SC_EKtot= 7.2433 SC_EPtot = 0.0000 - SC_BOND= 1.0731 SC_ANGLE= 2.9183 SC_DIHED = 4.2848 - SC_14NB= 0.5883 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 237000 TIME(PS) = 494.000 TEMP(K) = 300.14 PRESS = 0.0 - Etot = -15408.1991 EKtot = 3542.5820 EPtot = -18950.7811 - BOND = 31.3028 ANGLE = 22.4796 DIHED = 22.4103 - 1-4 NB = 11.3937 1-4 EEL = -635.0861 VDWAALS = 2704.3135 - EELEC = -21107.5949 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60235.1074 - Density = 0.9855 - DV/DL = -41.0838 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 237000 TIME(PS) = 494.000 TEMP(K) = 300.22 PRESS = 0.0 - Etot = -15400.9926 EKtot = 3549.7886 EPtot = -18950.7811 - BOND = 31.3028 ANGLE = 22.4796 DIHED = 22.4103 - 1-4 NB = 11.3937 1-4 EEL = -635.0861 VDWAALS = 2704.3135 - EELEC = -21107.5949 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60235.1074 - Density = 0.9867 - DV/DL = -41.0838 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 405.40 - SC_Etot= 8.4588 SC_EKtot= 8.4588 SC_EPtot = 0.0000 - SC_BOND= 1.0365 SC_ANGLE= 2.4616 SC_DIHED = 3.9010 - SC_14NB= 0.4728 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 238000 TIME(PS) = 496.000 TEMP(K) = 298.27 PRESS = 0.0 - Etot = -15462.8947 EKtot = 3520.4871 EPtot = -18983.3818 - BOND = 17.3546 ANGLE = 16.1394 DIHED = 16.4419 - 1-4 NB = 15.5957 1-4 EEL = -637.5777 VDWAALS = 2818.2874 - EELEC = -21229.6230 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60141.4829 - Density = 0.9870 - DV/DL = -38.1451 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 238000 TIME(PS) = 496.000 TEMP(K) = 298.11 PRESS = 0.0 - Etot = -15458.6227 EKtot = 3524.7590 EPtot = -18983.3818 - BOND = 17.3546 ANGLE = 16.1394 DIHED = 16.4419 - 1-4 NB = 15.5957 1-4 EEL = -637.5777 VDWAALS = 2818.2874 - EELEC = -21229.6230 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60141.4829 - Density = 0.9882 - DV/DL = -38.1451 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 247.30 - SC_Etot= 5.1599 SC_EKtot= 5.1599 SC_EPtot = 0.0000 - SC_BOND= 5.0826 SC_ANGLE= 2.0130 SC_DIHED = 4.4857 - SC_14NB= 0.7702 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 239000 TIME(PS) = 498.000 TEMP(K) = 303.01 PRESS = 0.0 - Etot = -15481.5765 EKtot = 3576.4429 EPtot = -19058.0193 - BOND = 19.9984 ANGLE = 16.3810 DIHED = 15.3328 - 1-4 NB = 16.0021 1-4 EEL = -641.2689 VDWAALS = 2754.5014 - EELEC = -21238.9661 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60297.2433 - Density = 0.9845 - DV/DL = -34.9547 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 239000 TIME(PS) = 498.000 TEMP(K) = 302.69 PRESS = 0.0 - Etot = -15479.0858 EKtot = 3578.9336 EPtot = -19058.0193 - BOND = 19.9984 ANGLE = 16.3810 DIHED = 15.3328 - 1-4 NB = 16.0021 1-4 EEL = -641.2689 VDWAALS = 2754.5014 - EELEC = -21238.9661 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60297.2433 - Density = 0.9857 - DV/DL = -34.9547 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 338.91 - SC_Etot= 7.0714 SC_EKtot= 7.0714 SC_EPtot = 0.0000 - SC_BOND= 3.0577 SC_ANGLE= 2.0197 SC_DIHED = 4.5338 - SC_14NB= 0.7975 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 240000 TIME(PS) = 500.000 TEMP(K) = 299.47 PRESS = 0.0 - Etot = -15592.1585 EKtot = 3534.6782 EPtot = -19126.8367 - BOND = 16.8036 ANGLE = 23.3096 DIHED = 18.4102 - 1-4 NB = 13.7650 1-4 EEL = -632.2972 VDWAALS = 2803.6463 - EELEC = -21370.4741 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59317.4852 - Density = 1.0007 - DV/DL = -27.9681 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 240000 TIME(PS) = 500.000 TEMP(K) = 299.49 PRESS = 0.0 - Etot = -15585.7483 EKtot = 3541.0884 EPtot = -19126.8367 - BOND = 16.8036 ANGLE = 23.3096 DIHED = 18.4102 - 1-4 NB = 13.7650 1-4 EEL = -632.2972 VDWAALS = 2803.6463 - EELEC = -21370.4741 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59317.4852 - Density = 1.0019 - DV/DL = -27.9681 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 323.25 - SC_Etot= 6.7448 SC_EKtot= 6.7448 SC_EPtot = 0.0000 - SC_BOND= 3.3343 SC_ANGLE= 1.7250 SC_DIHED = 4.6444 - SC_14NB= 1.1342 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 241000 TIME(PS) = 502.000 TEMP(K) = 296.59 PRESS = 0.0 - Etot = -15675.8571 EKtot = 3500.6687 EPtot = -19176.5258 - BOND = 22.7960 ANGLE = 22.1330 DIHED = 17.4084 - 1-4 NB = 12.5137 1-4 EEL = -641.2094 VDWAALS = 2756.1638 - EELEC = -21366.3312 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59346.0986 - Density = 1.0002 - DV/DL = -31.7543 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 241000 TIME(PS) = 502.000 TEMP(K) = 296.91 PRESS = 0.0 - Etot = -15665.9421 EKtot = 3510.5837 EPtot = -19176.5258 - BOND = 22.7960 ANGLE = 22.1330 DIHED = 17.4084 - 1-4 NB = 12.5137 1-4 EEL = -641.2094 VDWAALS = 2756.1638 - EELEC = -21366.3312 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59346.0986 - Density = 1.0015 - DV/DL = -31.7543 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 498.57 - SC_Etot= 10.4030 SC_EKtot= 10.4030 SC_EPtot = 0.0000 - SC_BOND= 1.5989 SC_ANGLE= 7.8755 SC_DIHED = 6.3724 - SC_14NB= 0.4832 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 242000 TIME(PS) = 504.000 TEMP(K) = 296.50 PRESS = 0.0 - Etot = -15551.2086 EKtot = 3499.5977 EPtot = -19050.8062 - BOND = 24.3589 ANGLE = 17.0935 DIHED = 15.9583 - 1-4 NB = 14.2943 1-4 EEL = -641.0358 VDWAALS = 2779.7449 - EELEC = -21261.2204 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59950.9554 - Density = 0.9901 - DV/DL = -43.9158 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 242000 TIME(PS) = 504.000 TEMP(K) = 296.56 PRESS = 0.0 - Etot = -15544.3060 EKtot = 3506.5002 EPtot = -19050.8062 - BOND = 24.3589 ANGLE = 17.0935 DIHED = 15.9583 - 1-4 NB = 14.2943 1-4 EEL = -641.0358 VDWAALS = 2779.7449 - EELEC = -21261.2204 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59950.9554 - Density = 0.9914 - DV/DL = -43.9158 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 332.78 - SC_Etot= 6.9435 SC_EKtot= 6.9435 SC_EPtot = 0.0000 - SC_BOND= 8.7772 SC_ANGLE= 2.9745 SC_DIHED = 5.5667 - SC_14NB= 0.5801 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 243000 TIME(PS) = 506.000 TEMP(K) = 306.16 PRESS = 0.0 - Etot = -15439.9032 EKtot = 3613.5261 EPtot = -19053.4294 - BOND = 16.7819 ANGLE = 19.6632 DIHED = 19.5705 - 1-4 NB = 13.9295 1-4 EEL = -636.7306 VDWAALS = 2822.2216 - EELEC = -21308.8655 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60397.1485 - Density = 0.9828 - DV/DL = -32.2711 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 243000 TIME(PS) = 506.000 TEMP(K) = 306.02 PRESS = 0.0 - Etot = -15435.1469 EKtot = 3618.2825 EPtot = -19053.4294 - BOND = 16.7819 ANGLE = 19.6632 DIHED = 19.5705 - 1-4 NB = 13.9295 1-4 EEL = -636.7306 VDWAALS = 2822.2216 - EELEC = -21308.8655 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60397.1485 - Density = 0.9840 - DV/DL = -32.2711 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 245.51 - SC_Etot= 5.1226 SC_EKtot= 5.1226 SC_EPtot = 0.0000 - SC_BOND= 1.8550 SC_ANGLE= 1.0780 SC_DIHED = 6.3311 - SC_14NB= 0.4761 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 244000 TIME(PS) = 508.000 TEMP(K) = 298.20 PRESS = 0.0 - Etot = -15475.1573 EKtot = 3519.5901 EPtot = -18994.7474 - BOND = 19.0581 ANGLE = 18.2557 DIHED = 13.0242 - 1-4 NB = 15.2535 1-4 EEL = -641.9385 VDWAALS = 2676.1218 - EELEC = -21094.5222 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59745.8333 - Density = 0.9935 - DV/DL = -39.4746 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 244000 TIME(PS) = 508.000 TEMP(K) = 298.21 PRESS = 0.0 - Etot = -15468.7276 EKtot = 3526.0198 EPtot = -18994.7474 - BOND = 19.0581 ANGLE = 18.2557 DIHED = 13.0242 - 1-4 NB = 15.2535 1-4 EEL = -641.9385 VDWAALS = 2676.1218 - EELEC = -21094.5222 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59745.8333 - Density = 0.9948 - DV/DL = -39.4746 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 343.35 - SC_Etot= 7.1641 SC_EKtot= 7.1641 SC_EPtot = 0.0000 - SC_BOND= 2.0231 SC_ANGLE= 3.8682 SC_DIHED = 4.5322 - SC_14NB= 0.3527 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 245000 TIME(PS) = 510.000 TEMP(K) = 304.24 PRESS = 0.0 - Etot = -15384.4827 EKtot = 3590.9519 EPtot = -18975.4346 - BOND = 16.4722 ANGLE = 16.3200 DIHED = 16.8977 - 1-4 NB = 18.0601 1-4 EEL = -644.9568 VDWAALS = 2813.5468 - EELEC = -21211.7746 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59209.2639 - Density = 1.0025 - DV/DL = -32.4939 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 245000 TIME(PS) = 510.000 TEMP(K) = 304.19 PRESS = 0.0 - Etot = -15378.7693 EKtot = 3596.6653 EPtot = -18975.4346 - BOND = 16.4722 ANGLE = 16.3200 DIHED = 16.8977 - 1-4 NB = 18.0601 1-4 EEL = -644.9568 VDWAALS = 2813.5468 - EELEC = -21211.7746 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59209.2639 - Density = 1.0038 - DV/DL = -32.4939 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 347.86 - SC_Etot= 7.2582 SC_EKtot= 7.2582 SC_EPtot = 0.0000 - SC_BOND= 2.2776 SC_ANGLE= 3.3349 SC_DIHED = 4.4036 - SC_14NB= 0.7351 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 246000 TIME(PS) = 512.000 TEMP(K) = 298.01 PRESS = 0.0 - Etot = -15581.2646 EKtot = 3517.3828 EPtot = -19098.6474 - BOND = 18.5204 ANGLE = 24.1179 DIHED = 16.0738 - 1-4 NB = 16.7892 1-4 EEL = -642.5918 VDWAALS = 2849.4681 - EELEC = -21381.0250 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59619.3793 - Density = 0.9956 - DV/DL = -48.1782 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 246000 TIME(PS) = 512.000 TEMP(K) = 298.05 PRESS = 0.0 - Etot = -15574.5864 EKtot = 3524.0610 EPtot = -19098.6474 - BOND = 18.5204 ANGLE = 24.1179 DIHED = 16.0738 - 1-4 NB = 16.7892 1-4 EEL = -642.5918 VDWAALS = 2849.4681 - EELEC = -21381.0250 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59619.3793 - Density = 0.9969 - DV/DL = -48.1782 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 348.21 - SC_Etot= 7.2655 SC_EKtot= 7.2655 SC_EPtot = 0.0000 - SC_BOND= 2.8806 SC_ANGLE= 3.2818 SC_DIHED = 11.3171 - SC_14NB= 1.1763 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 247000 TIME(PS) = 514.000 TEMP(K) = 301.63 PRESS = 0.0 - Etot = -15478.8505 EKtot = 3560.0889 EPtot = -19038.9393 - BOND = 21.1839 ANGLE = 17.8046 DIHED = 21.2163 - 1-4 NB = 14.8594 1-4 EEL = -638.7665 VDWAALS = 2865.7689 - EELEC = -21341.0059 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59702.6071 - Density = 0.9943 - DV/DL = -39.1811 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 247000 TIME(PS) = 514.000 TEMP(K) = 301.63 PRESS = 0.0 - Etot = -15472.4928 EKtot = 3566.4465 EPtot = -19038.9393 - BOND = 21.1839 ANGLE = 17.8046 DIHED = 21.2163 - 1-4 NB = 14.8594 1-4 EEL = -638.7665 VDWAALS = 2865.7689 - EELEC = -21341.0059 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59702.6071 - Density = 0.9955 - DV/DL = -39.1811 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 310.48 - SC_Etot= 6.4783 SC_EKtot= 6.4783 SC_EPtot = 0.0000 - SC_BOND= 2.3558 SC_ANGLE= 5.8203 SC_DIHED = 5.2668 - SC_14NB= 0.6801 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 248000 TIME(PS) = 516.000 TEMP(K) = 300.65 PRESS = 0.0 - Etot = -15548.7557 EKtot = 3548.4980 EPtot = -19097.2537 - BOND = 16.4205 ANGLE = 22.7099 DIHED = 15.8743 - 1-4 NB = 14.5145 1-4 EEL = -640.8903 VDWAALS = 2808.2285 - EELEC = -21334.1111 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59501.9517 - Density = 0.9976 - DV/DL = -32.6396 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 248000 TIME(PS) = 516.000 TEMP(K) = 300.56 PRESS = 0.0 - Etot = -15543.4434 EKtot = 3553.8103 EPtot = -19097.2537 - BOND = 16.4205 ANGLE = 22.7099 DIHED = 15.8743 - 1-4 NB = 14.5145 1-4 EEL = -640.8903 VDWAALS = 2808.2285 - EELEC = -21334.1111 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59501.9517 - Density = 0.9988 - DV/DL = -32.6396 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 327.23 - SC_Etot= 6.8277 SC_EKtot= 6.8277 SC_EPtot = 0.0000 - SC_BOND= 5.3168 SC_ANGLE= 3.2542 SC_DIHED = 3.8634 - SC_14NB= 0.5570 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 249000 TIME(PS) = 518.000 TEMP(K) = 294.50 PRESS = 0.0 - Etot = -15589.0926 EKtot = 3475.9526 EPtot = -19065.0452 - BOND = 24.2274 ANGLE = 23.4225 DIHED = 20.2966 - 1-4 NB = 15.0126 1-4 EEL = -643.7859 VDWAALS = 2768.8013 - EELEC = -21273.0197 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60516.6726 - Density = 0.9809 - DV/DL = -47.7338 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 249000 TIME(PS) = 518.000 TEMP(K) = 294.45 PRESS = 0.0 - Etot = -15583.5242 EKtot = 3481.5210 EPtot = -19065.0452 - BOND = 24.2274 ANGLE = 23.4225 DIHED = 20.2966 - 1-4 NB = 15.0126 1-4 EEL = -643.7859 VDWAALS = 2768.8013 - EELEC = -21273.0197 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60516.6726 - Density = 0.9821 - DV/DL = -47.7338 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 275.23 - SC_Etot= 5.7429 SC_EKtot= 5.7429 SC_EPtot = 0.0000 - SC_BOND= 4.6517 SC_ANGLE= 1.8801 SC_DIHED = 4.5736 - SC_14NB= 0.5759 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 300.84 PRESS = 0.0 - Etot = -15462.9549 EKtot = 3550.7900 EPtot = -19013.7449 - BOND = 20.4692 ANGLE = 19.8058 DIHED = 18.6981 - 1-4 NB = 15.2247 1-4 EEL = -638.9046 VDWAALS = 2888.9286 - EELEC = -21337.9667 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59917.4558 - Density = 0.9907 - DV/DL = -26.5348 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 300.78 PRESS = 0.0 - Etot = -15457.3690 EKtot = 3556.3760 EPtot = -19013.7449 - BOND = 20.4692 ANGLE = 19.8058 DIHED = 18.6981 - 1-4 NB = 15.2247 1-4 EEL = -638.9046 VDWAALS = 2888.9286 - EELEC = -21337.9667 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59917.4558 - Density = 0.9919 - DV/DL = -26.5348 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 294.26 - SC_Etot= 6.1400 SC_EKtot= 6.1400 SC_EPtot = 0.0000 - SC_BOND= 1.6070 SC_ANGLE= 3.3433 SC_DIHED = 4.9876 - SC_14NB= 1.0363 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 298.25 PRESS = 0.0 - Etot = -15510.9738 EKtot = 3520.2606 EPtot = -19031.2344 - BOND = 20.2913 ANGLE = 20.5198 DIHED = 17.5443 - 1-4 NB = 14.9295 1-4 EEL = -640.8380 VDWAALS = 2784.9936 - EELEC = -21248.6750 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.5704 - Density = 0.9880 - DV/DL = -35.8719 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.82 PRESS = 0.0 - Etot = 83.1389 EKtot = 45.0747 EPtot = 69.0457 - BOND = 3.7747 ANGLE = 3.5254 DIHED = 3.3206 - 1-4 NB = 1.3954 1-4 EEL = 4.4117 VDWAALS = 69.8240 - EELEC = 113.0010 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 394.6503 - Density = 0.0065 - DV/DL = 7.5935 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 298.20 PRESS = 0.0 - Etot = -15505.4237 EKtot = 3525.8107 EPtot = -19031.2344 - BOND = 20.2913 ANGLE = 20.5198 DIHED = 17.5443 - 1-4 NB = 14.9295 1-4 EEL = -640.8380 VDWAALS = 2784.9936 - EELEC = -21248.6750 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.5704 - Density = 0.9892 - DV/DL = -35.8719 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 301.32 - SC_Etot= 18.5710 SC_EKtot= 6.2872 SC_EPtot = 12.2838 - SC_BOND= 2.8696 SC_ANGLE= 3.4328 SC_DIHED = 5.4910 - SC_14NB= 0.6138 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.81 PRESS = 0.0 - Etot = 83.1104 EKtot = 45.0423 EPtot = 69.0457 - BOND = 3.7747 ANGLE = 3.5254 DIHED = 3.3206 - 1-4 NB = 1.3954 1-4 EEL = 4.4117 VDWAALS = 69.8240 - EELEC = 113.0010 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 394.6503 - Density = 0.0065 - DV/DL = 7.5935 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 96.70 - SC_Etot= 3.5497 SC_EKtot= 2.0176 SC_EPtot = 2.8734 - SC_BOND= 1.6372 SC_ANGLE= 1.5608 SC_DIHED = 1.6590 - SC_14NB= 0.2902 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.81 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -35.5118 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3357 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -35.5118 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 251000 TIME(PS) = 522.000 TEMP(K) = 298.26 PRESS = 0.0 - Etot = -15490.4363 EKtot = 3520.3350 EPtot = -19010.7713 - BOND = 19.7604 ANGLE = 21.2462 DIHED = 18.7929 - 1-4 NB = 15.4359 1-4 EEL = -633.7287 VDWAALS = 2826.4937 - EELEC = -21278.7717 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59748.5940 - Density = 0.9935 - DV/DL = -32.9974 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 251000 TIME(PS) = 522.000 TEMP(K) = 298.11 PRESS = 0.0 - Etot = -15485.9270 EKtot = 3524.8442 EPtot = -19010.7713 - BOND = 19.7604 ANGLE = 21.2462 DIHED = 18.7929 - 1-4 NB = 15.4359 1-4 EEL = -633.7287 VDWAALS = 2826.4937 - EELEC = -21278.7717 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59748.5940 - Density = 0.9947 - DV/DL = -32.9974 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 221.61 - SC_Etot= 4.6239 SC_EKtot= 4.6239 SC_EPtot = 0.0000 - SC_BOND= 1.3596 SC_ANGLE= 1.3596 SC_DIHED = 3.9206 - SC_14NB= 0.6971 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 252000 TIME(PS) = 524.000 TEMP(K) = 301.35 PRESS = 0.0 - Etot = -15400.1224 EKtot = 3556.8577 EPtot = -18956.9801 - BOND = 19.5258 ANGLE = 12.6990 DIHED = 17.9174 - 1-4 NB = 14.1273 1-4 EEL = -637.9109 VDWAALS = 2740.5257 - EELEC = -21123.8643 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60380.4219 - Density = 0.9831 - DV/DL = -32.1715 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 252000 TIME(PS) = 524.000 TEMP(K) = 301.41 PRESS = 0.0 - Etot = -15393.1246 EKtot = 3563.8555 EPtot = -18956.9801 - BOND = 19.5258 ANGLE = 12.6990 DIHED = 17.9174 - 1-4 NB = 14.1273 1-4 EEL = -637.9109 VDWAALS = 2740.5257 - EELEC = -21123.8643 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60380.4219 - Density = 0.9843 - DV/DL = -32.1715 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 338.51 - SC_Etot= 7.0631 SC_EKtot= 7.0631 SC_EPtot = 0.0000 - SC_BOND= 3.3206 SC_ANGLE= 4.4699 SC_DIHED = 4.2990 - SC_14NB= 0.3188 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 253000 TIME(PS) = 526.000 TEMP(K) = 297.05 PRESS = 0.0 - Etot = -15527.1395 EKtot = 3506.0640 EPtot = -19033.2034 - BOND = 25.9846 ANGLE = 29.8740 DIHED = 17.1226 - 1-4 NB = 12.9120 1-4 EEL = -638.2295 VDWAALS = 2985.0754 - EELEC = -21465.9425 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60266.3754 - Density = 0.9850 - DV/DL = -37.5024 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 253000 TIME(PS) = 526.000 TEMP(K) = 296.78 PRESS = 0.0 - Etot = -15524.1346 EKtot = 3509.0688 EPtot = -19033.2034 - BOND = 25.9846 ANGLE = 29.8740 DIHED = 17.1226 - 1-4 NB = 12.9120 1-4 EEL = -638.2295 VDWAALS = 2985.0754 - EELEC = -21465.9425 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60266.3754 - Density = 0.9862 - DV/DL = -37.5024 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 174.08 - SC_Etot= 3.6322 SC_EKtot= 3.6322 SC_EPtot = 0.0000 - SC_BOND= 1.6689 SC_ANGLE= 5.5556 SC_DIHED = 4.1881 - SC_14NB= 0.7243 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 254000 TIME(PS) = 528.000 TEMP(K) = 299.66 PRESS = 0.0 - Etot = -15446.3756 EKtot = 3536.8716 EPtot = -18983.2472 - BOND = 25.8233 ANGLE = 22.4174 DIHED = 27.4215 - 1-4 NB = 16.9678 1-4 EEL = -651.6206 VDWAALS = 2887.8217 - EELEC = -21312.0783 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60323.1620 - Density = 0.9840 - DV/DL = -33.0267 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 254000 TIME(PS) = 528.000 TEMP(K) = 299.41 PRESS = 0.0 - Etot = -15443.0577 EKtot = 3540.1895 EPtot = -18983.2472 - BOND = 25.8233 ANGLE = 22.4174 DIHED = 27.4215 - 1-4 NB = 16.9678 1-4 EEL = -651.6206 VDWAALS = 2887.8217 - EELEC = -21312.0783 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60323.1620 - Density = 0.9852 - DV/DL = -33.0267 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 169.30 - SC_Etot= 3.5325 SC_EKtot= 3.5325 SC_EPtot = 0.0000 - SC_BOND= 4.2582 SC_ANGLE= 1.7704 SC_DIHED = 6.8264 - SC_14NB= 0.5808 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 255000 TIME(PS) = 530.000 TEMP(K) = 301.27 PRESS = 0.0 - Etot = -15500.3572 EKtot = 3555.9202 EPtot = -19056.2774 - BOND = 18.8978 ANGLE = 15.6279 DIHED = 19.6031 - 1-4 NB = 13.3855 1-4 EEL = -636.7289 VDWAALS = 2769.1306 - EELEC = -21256.1933 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60161.3977 - Density = 0.9867 - DV/DL = -43.3935 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 255000 TIME(PS) = 530.000 TEMP(K) = 301.28 PRESS = 0.0 - Etot = -15494.0637 EKtot = 3562.2136 EPtot = -19056.2774 - BOND = 18.8978 ANGLE = 15.6279 DIHED = 19.6031 - 1-4 NB = 13.3855 1-4 EEL = -636.7289 VDWAALS = 2769.1306 - EELEC = -21256.1933 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60161.3977 - Density = 0.9879 - DV/DL = -43.3935 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 337.08 - SC_Etot= 7.0333 SC_EKtot= 7.0333 SC_EPtot = 0.0000 - SC_BOND= 1.7731 SC_ANGLE= 5.3145 SC_DIHED = 5.1450 - SC_14NB= 0.4934 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 256000 TIME(PS) = 532.000 TEMP(K) = 301.16 PRESS = 0.0 - Etot = -15392.3621 EKtot = 3554.6143 EPtot = -18946.9764 - BOND = 20.5437 ANGLE = 22.5901 DIHED = 21.9455 - 1-4 NB = 14.3982 1-4 EEL = -638.4695 VDWAALS = 2772.9886 - EELEC = -21160.9730 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60523.5628 - Density = 0.9808 - DV/DL = -27.9224 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 256000 TIME(PS) = 532.000 TEMP(K) = 301.24 PRESS = 0.0 - Etot = -15385.1190 EKtot = 3561.8574 EPtot = -18946.9764 - BOND = 20.5437 ANGLE = 22.5901 DIHED = 21.9455 - 1-4 NB = 14.3982 1-4 EEL = -638.4695 VDWAALS = 2772.9886 - EELEC = -21160.9730 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60523.5628 - Density = 0.9820 - DV/DL = -27.9224 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 355.07 - SC_Etot= 7.4086 SC_EKtot= 7.4086 SC_EPtot = 0.0000 - SC_BOND= 3.2814 SC_ANGLE= 1.4435 SC_DIHED = 5.2807 - SC_14NB= 0.4562 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 257000 TIME(PS) = 534.000 TEMP(K) = 306.06 PRESS = 0.0 - Etot = -15413.5964 EKtot = 3612.4102 EPtot = -19026.0066 - BOND = 19.3685 ANGLE = 18.2738 DIHED = 8.5719 - 1-4 NB = 16.8571 1-4 EEL = -636.7910 VDWAALS = 2806.3371 - EELEC = -21258.6240 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.1535 - Density = 0.9895 - DV/DL = -36.7857 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 257000 TIME(PS) = 534.000 TEMP(K) = 305.84 PRESS = 0.0 - Etot = -15409.8186 EKtot = 3616.1880 EPtot = -19026.0066 - BOND = 19.3685 ANGLE = 18.2738 DIHED = 8.5719 - 1-4 NB = 16.8571 1-4 EEL = -636.7910 VDWAALS = 2806.3371 - EELEC = -21258.6240 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.1535 - Density = 0.9907 - DV/DL = -36.7857 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 194.06 - SC_Etot= 4.0491 SC_EKtot= 4.0491 SC_EPtot = 0.0000 - SC_BOND= 0.6462 SC_ANGLE= 4.0837 SC_DIHED = 6.4768 - SC_14NB= 0.9656 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 258000 TIME(PS) = 536.000 TEMP(K) = 298.78 PRESS = 0.0 - Etot = -15637.4351 EKtot = 3526.4485 EPtot = -19163.8836 - BOND = 20.3228 ANGLE = 17.0144 DIHED = 13.5932 - 1-4 NB = 16.2829 1-4 EEL = -648.1174 VDWAALS = 2822.1045 - EELEC = -21405.0841 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59709.5383 - Density = 0.9941 - DV/DL = -28.9110 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 258000 TIME(PS) = 536.000 TEMP(K) = 298.96 PRESS = 0.0 - Etot = -15629.0401 EKtot = 3534.8435 EPtot = -19163.8836 - BOND = 20.3228 ANGLE = 17.0144 DIHED = 13.5932 - 1-4 NB = 16.2829 1-4 EEL = -648.1174 VDWAALS = 2822.1045 - EELEC = -21405.0841 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59709.5383 - Density = 0.9954 - DV/DL = -28.9110 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 416.46 - SC_Etot= 8.6897 SC_EKtot= 8.6897 SC_EPtot = 0.0000 - SC_BOND= 1.8495 SC_ANGLE= 1.9294 SC_DIHED = 5.3913 - SC_14NB= 0.4288 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 259000 TIME(PS) = 538.000 TEMP(K) = 292.77 PRESS = 0.0 - Etot = -15655.9005 EKtot = 3455.5549 EPtot = -19111.4554 - BOND = 21.9257 ANGLE = 24.1365 DIHED = 10.5497 - 1-4 NB = 15.4488 1-4 EEL = -646.8414 VDWAALS = 2791.7945 - EELEC = -21328.4693 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59794.6594 - Density = 0.9927 - DV/DL = -48.5544 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 259000 TIME(PS) = 538.000 TEMP(K) = 292.78 PRESS = 0.0 - Etot = -15649.6754 EKtot = 3461.7800 EPtot = -19111.4554 - BOND = 21.9257 ANGLE = 24.1365 DIHED = 10.5497 - 1-4 NB = 15.4488 1-4 EEL = -646.8414 VDWAALS = 2791.7945 - EELEC = -21328.4693 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59794.6594 - Density = 0.9939 - DV/DL = -48.5544 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 310.65 - SC_Etot= 6.4819 SC_EKtot= 6.4819 SC_EPtot = 0.0000 - SC_BOND= 1.8727 SC_ANGLE= 2.8613 SC_DIHED = 5.9639 - SC_14NB= 0.7100 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 260000 TIME(PS) = 540.000 TEMP(K) = 296.41 PRESS = 0.0 - Etot = -15397.7756 EKtot = 3498.4824 EPtot = -18896.2580 - BOND = 20.2630 ANGLE = 17.5485 DIHED = 14.5888 - 1-4 NB = 15.3568 1-4 EEL = -635.6891 VDWAALS = 2793.3221 - EELEC = -21121.6483 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60498.9955 - Density = 0.9812 - DV/DL = -33.3472 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 260000 TIME(PS) = 540.000 TEMP(K) = 296.49 PRESS = 0.0 - Etot = -15390.6340 EKtot = 3505.6240 EPtot = -18896.2580 - BOND = 20.2630 ANGLE = 17.5485 DIHED = 14.5888 - 1-4 NB = 15.3568 1-4 EEL = -635.6891 VDWAALS = 2793.3221 - EELEC = -21121.6483 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60498.9955 - Density = 0.9824 - DV/DL = -33.3472 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 405.17 - SC_Etot= 8.4541 SC_EKtot= 8.4541 SC_EPtot = 0.0000 - SC_BOND= 4.9436 SC_ANGLE= 3.3022 SC_DIHED = 6.1202 - SC_14NB= 0.8181 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 261000 TIME(PS) = 542.000 TEMP(K) = 294.60 PRESS = 0.0 - Etot = -15582.6400 EKtot = 3477.0964 EPtot = -19059.7364 - BOND = 16.7822 ANGLE = 18.0568 DIHED = 16.3001 - 1-4 NB = 15.0649 1-4 EEL = -639.7202 VDWAALS = 2674.4041 - EELEC = -21160.6243 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60443.3713 - Density = 0.9821 - DV/DL = -32.6856 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 261000 TIME(PS) = 542.000 TEMP(K) = 294.52 PRESS = 0.0 - Etot = -15577.4486 EKtot = 3482.2878 EPtot = -19059.7364 - BOND = 16.7822 ANGLE = 18.0568 DIHED = 16.3001 - 1-4 NB = 15.0649 1-4 EEL = -639.7202 VDWAALS = 2674.4041 - EELEC = -21160.6243 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60443.3713 - Density = 0.9833 - DV/DL = -32.6856 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 282.05 - SC_Etot= 5.8851 SC_EKtot= 5.8851 SC_EPtot = 0.0000 - SC_BOND= 0.8929 SC_ANGLE= 1.2188 SC_DIHED = 4.8470 - SC_14NB= 0.5803 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 262000 TIME(PS) = 544.000 TEMP(K) = 303.06 PRESS = 0.0 - Etot = -15473.8192 EKtot = 3577.0337 EPtot = -19050.8529 - BOND = 17.1478 ANGLE = 30.5826 DIHED = 14.4145 - 1-4 NB = 17.5866 1-4 EEL = -644.8076 VDWAALS = 2792.1687 - EELEC = -21277.9455 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60256.8683 - Density = 0.9851 - DV/DL = -40.6404 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 262000 TIME(PS) = 544.000 TEMP(K) = 302.88 PRESS = 0.0 - Etot = -15469.6424 EKtot = 3581.2104 EPtot = -19050.8529 - BOND = 17.1478 ANGLE = 30.5826 DIHED = 14.4145 - 1-4 NB = 17.5866 1-4 EEL = -644.8076 VDWAALS = 2792.1687 - EELEC = -21277.9455 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60256.8683 - Density = 0.9863 - DV/DL = -40.6404 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 251.19 - SC_Etot= 5.2411 SC_EKtot= 5.2411 SC_EPtot = 0.0000 - SC_BOND= 0.9646 SC_ANGLE= 5.3192 SC_DIHED = 3.3887 - SC_14NB= 0.4344 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 263000 TIME(PS) = 546.000 TEMP(K) = 303.06 PRESS = 0.0 - Etot = -15489.6296 EKtot = 3577.0234 EPtot = -19066.6531 - BOND = 23.3251 ANGLE = 18.5793 DIHED = 14.7518 - 1-4 NB = 18.9948 1-4 EEL = -649.6467 VDWAALS = 2815.4366 - EELEC = -21308.0940 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59536.6040 - Density = 0.9970 - DV/DL = -37.6187 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 263000 TIME(PS) = 546.000 TEMP(K) = 303.33 PRESS = 0.0 - Etot = -15480.1521 EKtot = 3586.5010 EPtot = -19066.6531 - BOND = 23.3251 ANGLE = 18.5793 DIHED = 14.7518 - 1-4 NB = 18.9948 1-4 EEL = -649.6467 VDWAALS = 2815.4366 - EELEC = -21308.0940 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59536.6040 - Density = 0.9983 - DV/DL = -37.6187 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 462.58 - SC_Etot= 9.6519 SC_EKtot= 9.6519 SC_EPtot = 0.0000 - SC_BOND= 2.7480 SC_ANGLE= 1.2304 SC_DIHED = 4.4253 - SC_14NB= 0.5746 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 264000 TIME(PS) = 548.000 TEMP(K) = 294.79 PRESS = 0.0 - Etot = -15535.4462 EKtot = 3479.4009 EPtot = -19014.8471 - BOND = 21.6308 ANGLE = 17.6359 DIHED = 11.2021 - 1-4 NB = 17.4333 1-4 EEL = -637.7046 VDWAALS = 2712.8907 - EELEC = -21157.9354 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60252.2755 - Density = 0.9852 - DV/DL = -34.5739 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 264000 TIME(PS) = 548.000 TEMP(K) = 294.90 PRESS = 0.0 - Etot = -15527.9692 EKtot = 3486.8779 EPtot = -19014.8471 - BOND = 21.6308 ANGLE = 17.6359 DIHED = 11.2021 - 1-4 NB = 17.4333 1-4 EEL = -637.7046 VDWAALS = 2712.8907 - EELEC = -21157.9354 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60252.2755 - Density = 0.9864 - DV/DL = -34.5739 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 377.07 - SC_Etot= 7.8677 SC_EKtot= 7.8677 SC_EPtot = 0.0000 - SC_BOND= 1.1841 SC_ANGLE= 2.5063 SC_DIHED = 4.3536 - SC_14NB= 0.4382 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 265000 TIME(PS) = 550.000 TEMP(K) = 303.04 PRESS = 0.0 - Etot = -15443.8193 EKtot = 3576.7344 EPtot = -19020.5537 - BOND = 25.0067 ANGLE = 20.9314 DIHED = 22.3431 - 1-4 NB = 16.2874 1-4 EEL = -644.4004 VDWAALS = 2779.1224 - EELEC = -21239.8443 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60245.5769 - Density = 0.9853 - DV/DL = -41.2863 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 265000 TIME(PS) = 550.000 TEMP(K) = 302.87 PRESS = 0.0 - Etot = -15439.4614 EKtot = 3581.0923 EPtot = -19020.5537 - BOND = 25.0067 ANGLE = 20.9314 DIHED = 22.3431 - 1-4 NB = 16.2874 1-4 EEL = -644.4004 VDWAALS = 2779.1224 - EELEC = -21239.8443 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60245.5769 - Density = 0.9865 - DV/DL = -41.2863 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 249.14 - SC_Etot= 5.1984 SC_EKtot= 5.1984 SC_EPtot = 0.0000 - SC_BOND= 4.4507 SC_ANGLE= 2.7660 SC_DIHED = 4.8908 - SC_14NB= 0.5635 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 266000 TIME(PS) = 552.000 TEMP(K) = 296.26 PRESS = 0.0 - Etot = -15444.1341 EKtot = 3496.7429 EPtot = -18940.8770 - BOND = 25.4636 ANGLE = 18.7865 DIHED = 16.3361 - 1-4 NB = 15.9561 1-4 EEL = -642.5318 VDWAALS = 2696.1789 - EELEC = -21071.0663 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60600.3554 - Density = 0.9795 - DV/DL = -36.4849 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 266000 TIME(PS) = 552.000 TEMP(K) = 296.03 PRESS = 0.0 - Etot = -15440.7110 EKtot = 3500.1660 EPtot = -18940.8770 - BOND = 25.4636 ANGLE = 18.7865 DIHED = 16.3361 - 1-4 NB = 15.9561 1-4 EEL = -642.5318 VDWAALS = 2696.1789 - EELEC = -21071.0663 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60600.3554 - Density = 0.9807 - DV/DL = -36.4849 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 188.20 - SC_Etot= 3.9270 SC_EKtot= 3.9270 SC_EPtot = 0.0000 - SC_BOND= 2.0529 SC_ANGLE= 2.2633 SC_DIHED = 4.7642 - SC_14NB= 0.6974 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 267000 TIME(PS) = 554.000 TEMP(K) = 296.19 PRESS = 0.0 - Etot = -15587.7669 EKtot = 3495.8550 EPtot = -19083.6219 - BOND = 22.9492 ANGLE = 20.1592 DIHED = 13.7977 - 1-4 NB = 15.7252 1-4 EEL = -641.6057 VDWAALS = 2728.8022 - EELEC = -21243.4497 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60046.6284 - Density = 0.9886 - DV/DL = -44.4413 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 267000 TIME(PS) = 554.000 TEMP(K) = 295.96 PRESS = 0.0 - Etot = -15584.2977 EKtot = 3499.3242 EPtot = -19083.6219 - BOND = 22.9492 ANGLE = 20.1592 DIHED = 13.7977 - 1-4 NB = 15.7252 1-4 EEL = -641.6057 VDWAALS = 2728.8022 - EELEC = -21243.4497 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60046.6284 - Density = 0.9898 - DV/DL = -44.4413 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 218.11 - SC_Etot= 4.5510 SC_EKtot= 4.5510 SC_EPtot = 0.0000 - SC_BOND= 2.1779 SC_ANGLE= 2.7488 SC_DIHED = 7.0770 - SC_14NB= 0.8779 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 268000 TIME(PS) = 556.000 TEMP(K) = 298.82 PRESS = 0.0 - Etot = -15407.4009 EKtot = 3526.9797 EPtot = -18934.3806 - BOND = 21.3483 ANGLE = 18.9950 DIHED = 18.4747 - 1-4 NB = 14.0162 1-4 EEL = -632.5651 VDWAALS = 2801.2873 - EELEC = -21175.9370 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60169.8600 - Density = 0.9865 - DV/DL = -38.8510 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 268000 TIME(PS) = 556.000 TEMP(K) = 298.86 PRESS = 0.0 - Etot = -15400.7624 EKtot = 3533.6182 EPtot = -18934.3806 - BOND = 21.3483 ANGLE = 18.9950 DIHED = 18.4747 - 1-4 NB = 14.0162 1-4 EEL = -632.5651 VDWAALS = 2801.2873 - EELEC = -21175.9370 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60169.8600 - Density = 0.9878 - DV/DL = -38.8510 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 356.95 - SC_Etot= 7.4479 SC_EKtot= 7.4479 SC_EPtot = 0.0000 - SC_BOND= 1.3716 SC_ANGLE= 4.8293 SC_DIHED = 5.8192 - SC_14NB= 0.3998 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 269000 TIME(PS) = 558.000 TEMP(K) = 296.92 PRESS = 0.0 - Etot = -15508.8100 EKtot = 3504.5378 EPtot = -19013.3478 - BOND = 14.9821 ANGLE = 22.0837 DIHED = 17.9414 - 1-4 NB = 14.9656 1-4 EEL = -644.5547 VDWAALS = 2743.5065 - EELEC = -21182.2725 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.4977 - Density = 0.9894 - DV/DL = -33.4787 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 269000 TIME(PS) = 558.000 TEMP(K) = 296.65 PRESS = 0.0 - Etot = -15505.8066 EKtot = 3507.5413 EPtot = -19013.3478 - BOND = 14.9821 ANGLE = 22.0837 DIHED = 17.9414 - 1-4 NB = 14.9656 1-4 EEL = -644.5547 VDWAALS = 2743.5065 - EELEC = -21182.2725 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.4977 - Density = 0.9906 - DV/DL = -33.4787 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 227.09 - SC_Etot= 4.7383 SC_EKtot= 4.7383 SC_EPtot = 0.0000 - SC_BOND= 6.3732 SC_ANGLE= 1.3156 SC_DIHED = 6.1711 - SC_14NB= 0.8841 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 270000 TIME(PS) = 560.000 TEMP(K) = 307.57 PRESS = 0.0 - Etot = -15179.3398 EKtot = 3630.1826 EPtot = -18809.5224 - BOND = 15.5374 ANGLE = 18.8167 DIHED = 19.6311 - 1-4 NB = 15.2997 1-4 EEL = -634.9137 VDWAALS = 2673.5592 - EELEC = -20917.4529 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60201.2916 - Density = 0.9860 - DV/DL = -39.8104 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 270000 TIME(PS) = 560.000 TEMP(K) = 307.31 PRESS = 0.0 - Etot = -15175.9834 EKtot = 3633.5391 EPtot = -18809.5224 - BOND = 15.5374 ANGLE = 18.8167 DIHED = 19.6311 - 1-4 NB = 15.2997 1-4 EEL = -634.9137 VDWAALS = 2673.5592 - EELEC = -20917.4529 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60201.2916 - Density = 0.9872 - DV/DL = -39.8104 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 191.04 - SC_Etot= 3.9861 SC_EKtot= 3.9861 SC_EPtot = 0.0000 - SC_BOND= 4.7832 SC_ANGLE= 9.4510 SC_DIHED = 3.2800 - SC_14NB= 0.6370 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 271000 TIME(PS) = 562.000 TEMP(K) = 298.23 PRESS = 0.0 - Etot = -15467.3028 EKtot = 3520.0088 EPtot = -18987.3116 - BOND = 20.5139 ANGLE = 19.8580 DIHED = 25.5974 - 1-4 NB = 15.4071 1-4 EEL = -645.2703 VDWAALS = 2863.5829 - EELEC = -21287.0005 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60373.3370 - Density = 0.9832 - DV/DL = -36.8973 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 271000 TIME(PS) = 562.000 TEMP(K) = 298.06 PRESS = 0.0 - Etot = -15463.0923 EKtot = 3524.2192 EPtot = -18987.3116 - BOND = 20.5139 ANGLE = 19.8580 DIHED = 25.5974 - 1-4 NB = 15.4071 1-4 EEL = -645.2703 VDWAALS = 2863.5829 - EELEC = -21287.0005 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60373.3370 - Density = 0.9844 - DV/DL = -36.8973 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 236.03 - SC_Etot= 4.9250 SC_EKtot= 4.9250 SC_EPtot = 0.0000 - SC_BOND= 2.7624 SC_ANGLE= 3.2590 SC_DIHED = 5.3209 - SC_14NB= 0.7623 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 272000 TIME(PS) = 564.000 TEMP(K) = 303.74 PRESS = 0.0 - Etot = -15458.5515 EKtot = 3584.9871 EPtot = -19043.5385 - BOND = 19.8887 ANGLE = 19.7509 DIHED = 15.3999 - 1-4 NB = 15.2566 1-4 EEL = -637.3359 VDWAALS = 2801.9183 - EELEC = -21278.4169 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60130.8926 - Density = 0.9872 - DV/DL = -43.4136 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 272000 TIME(PS) = 564.000 TEMP(K) = 303.72 PRESS = 0.0 - Etot = -15452.4709 EKtot = 3591.0676 EPtot = -19043.5385 - BOND = 19.8887 ANGLE = 19.7509 DIHED = 15.3999 - 1-4 NB = 15.2566 1-4 EEL = -637.3359 VDWAALS = 2801.9183 - EELEC = -21278.4169 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60130.8926 - Density = 0.9884 - DV/DL = -43.4136 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 296.21 - SC_Etot= 6.1806 SC_EKtot= 6.1806 SC_EPtot = 0.0000 - SC_BOND= 3.6369 SC_ANGLE= 1.4493 SC_DIHED = 5.0913 - SC_14NB= 0.5256 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 273000 TIME(PS) = 566.000 TEMP(K) = 299.24 PRESS = 0.0 - Etot = -15439.8826 EKtot = 3531.9485 EPtot = -18971.8311 - BOND = 23.2024 ANGLE = 15.0015 DIHED = 12.0025 - 1-4 NB = 13.9745 1-4 EEL = -638.6903 VDWAALS = 2938.9573 - EELEC = -21336.2789 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59966.1229 - Density = 0.9899 - DV/DL = -26.6022 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 273000 TIME(PS) = 566.000 TEMP(K) = 298.96 PRESS = 0.0 - Etot = -15436.9871 EKtot = 3534.8440 EPtot = -18971.8311 - BOND = 23.2024 ANGLE = 15.0015 DIHED = 12.0025 - 1-4 NB = 13.9745 1-4 EEL = -638.6903 VDWAALS = 2938.9573 - EELEC = -21336.2789 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59966.1229 - Density = 0.9911 - DV/DL = -26.6022 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 244.34 - SC_Etot= 5.0983 SC_EKtot= 5.0983 SC_EPtot = 0.0000 - SC_BOND= 3.9724 SC_ANGLE= 5.0390 SC_DIHED = 4.2867 - SC_14NB= 1.0375 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 274000 TIME(PS) = 568.000 TEMP(K) = 294.21 PRESS = 0.0 - Etot = -15504.7466 EKtot = 3472.5171 EPtot = -18977.2637 - BOND = 23.5851 ANGLE = 20.2197 DIHED = 15.0794 - 1-4 NB = 15.7888 1-4 EEL = -636.6216 VDWAALS = 2756.7221 - EELEC = -21172.0371 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59173.6715 - Density = 1.0031 - DV/DL = -32.9001 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 274000 TIME(PS) = 568.000 TEMP(K) = 294.33 PRESS = 0.0 - Etot = -15497.1890 EKtot = 3480.0747 EPtot = -18977.2637 - BOND = 23.5851 ANGLE = 20.2197 DIHED = 15.0794 - 1-4 NB = 15.7888 1-4 EEL = -636.6216 VDWAALS = 2756.7221 - EELEC = -21172.0371 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59173.6715 - Density = 1.0044 - DV/DL = -32.9001 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 371.54 - SC_Etot= 7.7523 SC_EKtot= 7.7523 SC_EPtot = 0.0000 - SC_BOND= 4.3302 SC_ANGLE= 5.1490 SC_DIHED = 4.2274 - SC_14NB= 0.5423 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 275000 TIME(PS) = 570.000 TEMP(K) = 294.96 PRESS = 0.0 - Etot = -15631.3460 EKtot = 3481.3403 EPtot = -19112.6864 - BOND = 23.0535 ANGLE = 17.1850 DIHED = 17.4946 - 1-4 NB = 12.0323 1-4 EEL = -631.5857 VDWAALS = 2831.7990 - EELEC = -21382.6651 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59262.3005 - Density = 1.0016 - DV/DL = -48.6682 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 275000 TIME(PS) = 570.000 TEMP(K) = 294.90 PRESS = 0.0 - Etot = -15625.8680 EKtot = 3486.8184 EPtot = -19112.6864 - BOND = 23.0535 ANGLE = 17.1850 DIHED = 17.4946 - 1-4 NB = 12.0323 1-4 EEL = -631.5857 VDWAALS = 2831.7990 - EELEC = -21382.6651 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59262.3005 - Density = 1.0029 - DV/DL = -48.6682 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 272.56 - SC_Etot= 5.6871 SC_EKtot= 5.6871 SC_EPtot = 0.0000 - SC_BOND= 3.6098 SC_ANGLE= 4.5594 SC_DIHED = 4.8520 - SC_14NB= 0.4888 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 276000 TIME(PS) = 572.000 TEMP(K) = 295.60 PRESS = 0.0 - Etot = -15509.6485 EKtot = 3488.8992 EPtot = -18998.5477 - BOND = 20.7150 ANGLE = 19.8433 DIHED = 23.0084 - 1-4 NB = 16.0050 1-4 EEL = -641.0672 VDWAALS = 2761.9255 - EELEC = -21198.9778 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59498.4759 - Density = 0.9977 - DV/DL = -36.3007 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 276000 TIME(PS) = 572.000 TEMP(K) = 295.70 PRESS = 0.0 - Etot = -15502.2774 EKtot = 3496.2703 EPtot = -18998.5477 - BOND = 20.7150 ANGLE = 19.8433 DIHED = 23.0084 - 1-4 NB = 16.0050 1-4 EEL = -641.0672 VDWAALS = 2761.9255 - EELEC = -21198.9778 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59498.4759 - Density = 0.9989 - DV/DL = -36.3007 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 393.86 - SC_Etot= 8.2180 SC_EKtot= 8.2180 SC_EPtot = 0.0000 - SC_BOND= 3.2732 SC_ANGLE= 2.8677 SC_DIHED = 3.9421 - SC_14NB= 0.6858 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 277000 TIME(PS) = 574.000 TEMP(K) = 301.83 PRESS = 0.0 - Etot = -15553.2354 EKtot = 3562.4194 EPtot = -19115.6548 - BOND = 21.3995 ANGLE = 25.4152 DIHED = 19.2585 - 1-4 NB = 14.6668 1-4 EEL = -640.6192 VDWAALS = 2760.6104 - EELEC = -21316.3860 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59615.5727 - Density = 0.9957 - DV/DL = -47.3567 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 277000 TIME(PS) = 574.000 TEMP(K) = 301.83 PRESS = 0.0 - Etot = -15546.8223 EKtot = 3568.8325 EPtot = -19115.6548 - BOND = 21.3995 ANGLE = 25.4152 DIHED = 19.2585 - 1-4 NB = 14.6668 1-4 EEL = -640.6192 VDWAALS = 2760.6104 - EELEC = -21316.3860 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59615.5727 - Density = 0.9969 - DV/DL = -47.3567 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 362.54 - SC_Etot= 7.5647 SC_EKtot= 7.5647 SC_EPtot = 0.0000 - SC_BOND= 2.8449 SC_ANGLE= 2.9756 SC_DIHED = 3.9142 - SC_14NB= 0.9118 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 278000 TIME(PS) = 576.000 TEMP(K) = 292.01 PRESS = 0.0 - Etot = -15617.6140 EKtot = 3446.6003 EPtot = -19064.2143 - BOND = 25.9087 ANGLE = 28.8832 DIHED = 17.2163 - 1-4 NB = 18.8388 1-4 EEL = -650.3018 VDWAALS = 2864.1306 - EELEC = -21368.8901 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59316.4514 - Density = 1.0007 - DV/DL = -42.1066 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 278000 TIME(PS) = 576.000 TEMP(K) = 291.55 PRESS = 0.0 - Etot = -15616.9914 EKtot = 3447.2229 EPtot = -19064.2143 - BOND = 25.9087 ANGLE = 28.8832 DIHED = 17.2163 - 1-4 NB = 18.8388 1-4 EEL = -650.3018 VDWAALS = 2864.1306 - EELEC = -21368.8901 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59316.4514 - Density = 1.0020 - DV/DL = -42.1066 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 154.34 - SC_Etot= 3.2203 SC_EKtot= 3.2203 SC_EPtot = 0.0000 - SC_BOND= 1.2438 SC_ANGLE= 4.3458 SC_DIHED = 3.8411 - SC_14NB= 0.5900 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 279000 TIME(PS) = 578.000 TEMP(K) = 298.05 PRESS = 0.0 - Etot = -15500.6859 EKtot = 3517.8276 EPtot = -19018.5135 - BOND = 19.8924 ANGLE = 17.8929 DIHED = 17.2727 - 1-4 NB = 14.7582 1-4 EEL = -640.9949 VDWAALS = 2695.1256 - EELEC = -21142.4605 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60161.8542 - Density = 0.9867 - DV/DL = -38.2059 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 279000 TIME(PS) = 578.000 TEMP(K) = 297.79 PRESS = 0.0 - Etot = -15497.5340 EKtot = 3520.9795 EPtot = -19018.5135 - BOND = 19.8924 ANGLE = 17.8929 DIHED = 17.2727 - 1-4 NB = 14.7582 1-4 EEL = -640.9949 VDWAALS = 2695.1256 - EELEC = -21142.4605 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60161.8542 - Density = 0.9879 - DV/DL = -38.2059 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 152.04 - SC_Etot= 3.1723 SC_EKtot= 3.1723 SC_EPtot = 0.0000 - SC_BOND= 2.0418 SC_ANGLE= 3.7715 SC_DIHED = 7.1845 - SC_14NB= 0.6796 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 280000 TIME(PS) = 580.000 TEMP(K) = 297.34 PRESS = 0.0 - Etot = -15502.4241 EKtot = 3509.4995 EPtot = -19011.9236 - BOND = 24.1090 ANGLE = 20.4334 DIHED = 20.6563 - 1-4 NB = 15.4260 1-4 EEL = -633.6004 VDWAALS = 2868.0314 - EELEC = -21326.9794 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60094.6135 - Density = 0.9878 - DV/DL = -40.5222 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 280000 TIME(PS) = 580.000 TEMP(K) = 297.31 PRESS = 0.0 - Etot = -15496.6262 EKtot = 3515.2974 EPtot = -19011.9236 - BOND = 24.1090 ANGLE = 20.4334 DIHED = 20.6563 - 1-4 NB = 15.4260 1-4 EEL = -633.6004 VDWAALS = 2868.0314 - EELEC = -21326.9794 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60094.6135 - Density = 0.9890 - DV/DL = -40.5222 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 318.66 - SC_Etot= 6.6491 SC_EKtot= 6.6491 SC_EPtot = 0.0000 - SC_BOND= 1.8644 SC_ANGLE= 4.0387 SC_DIHED = 6.9380 - SC_14NB= 0.3800 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 281000 TIME(PS) = 582.000 TEMP(K) = 297.68 PRESS = 0.0 - Etot = -15547.0207 EKtot = 3513.4863 EPtot = -19060.5070 - BOND = 17.7395 ANGLE = 22.1668 DIHED = 15.5101 - 1-4 NB = 13.8903 1-4 EEL = -638.1885 VDWAALS = 2772.0641 - EELEC = -21263.6893 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60477.0333 - Density = 0.9815 - DV/DL = -45.3654 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 281000 TIME(PS) = 582.000 TEMP(K) = 297.97 PRESS = 0.0 - Etot = -15537.3205 EKtot = 3523.1865 EPtot = -19060.5070 - BOND = 17.7395 ANGLE = 22.1668 DIHED = 15.5101 - 1-4 NB = 13.8903 1-4 EEL = -638.1885 VDWAALS = 2772.0641 - EELEC = -21263.6893 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60477.0333 - Density = 0.9827 - DV/DL = -45.3654 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 546.60 - SC_Etot= 11.4051 SC_EKtot= 11.4051 SC_EPtot = 0.0000 - SC_BOND= 1.4783 SC_ANGLE= 3.5102 SC_DIHED = 5.5223 - SC_14NB= 0.4862 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 282000 TIME(PS) = 584.000 TEMP(K) = 303.94 PRESS = 0.0 - Etot = -15409.4950 EKtot = 3587.4385 EPtot = -18996.9335 - BOND = 25.9106 ANGLE = 21.7311 DIHED = 14.9386 - 1-4 NB = 15.2749 1-4 EEL = -637.8549 VDWAALS = 2791.2896 - EELEC = -21228.2232 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60206.2526 - Density = 0.9859 - DV/DL = -10.9350 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 282000 TIME(PS) = 584.000 TEMP(K) = 303.93 PRESS = 0.0 - Etot = -15403.3402 EKtot = 3593.5933 EPtot = -18996.9335 - BOND = 25.9106 ANGLE = 21.7311 DIHED = 14.9386 - 1-4 NB = 15.2749 1-4 EEL = -637.8549 VDWAALS = 2791.2896 - EELEC = -21228.2232 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60206.2526 - Density = 0.9872 - DV/DL = -10.9350 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 304.77 - SC_Etot= 6.3591 SC_EKtot= 6.3591 SC_EPtot = 0.0000 - SC_BOND= 2.7921 SC_ANGLE= 5.9374 SC_DIHED = 3.7207 - SC_14NB= 0.4285 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 283000 TIME(PS) = 586.000 TEMP(K) = 301.71 PRESS = 0.0 - Etot = -15449.5557 EKtot = 3561.1138 EPtot = -19010.6694 - BOND = 22.7544 ANGLE = 22.2658 DIHED = 15.9852 - 1-4 NB = 13.9029 1-4 EEL = -639.9951 VDWAALS = 2822.2315 - EELEC = -21267.8142 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60102.6163 - Density = 0.9876 - DV/DL = -27.7009 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 283000 TIME(PS) = 586.000 TEMP(K) = 301.77 PRESS = 0.0 - Etot = -15442.6411 EKtot = 3568.0283 EPtot = -19010.6694 - BOND = 22.7544 ANGLE = 22.2658 DIHED = 15.9852 - 1-4 NB = 13.9029 1-4 EEL = -639.9951 VDWAALS = 2822.2315 - EELEC = -21267.8142 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60102.6163 - Density = 0.9889 - DV/DL = -27.7009 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 367.99 - SC_Etot= 7.6782 SC_EKtot= 7.6782 SC_EPtot = 0.0000 - SC_BOND= 2.8115 SC_ANGLE= 2.3312 SC_DIHED = 5.1778 - SC_14NB= 0.9073 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 284000 TIME(PS) = 588.000 TEMP(K) = 291.60 PRESS = 0.0 - Etot = -15602.3563 EKtot = 3441.7161 EPtot = -19044.0723 - BOND = 23.2097 ANGLE = 24.3387 DIHED = 13.2639 - 1-4 NB = 15.5821 1-4 EEL = -638.2857 VDWAALS = 2712.1630 - EELEC = -21194.3440 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59605.7488 - Density = 0.9959 - DV/DL = -34.5385 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 284000 TIME(PS) = 588.000 TEMP(K) = 291.36 PRESS = 0.0 - Etot = -15599.0716 EKtot = 3445.0007 EPtot = -19044.0723 - BOND = 23.2097 ANGLE = 24.3387 DIHED = 13.2639 - 1-4 NB = 15.5821 1-4 EEL = -638.2857 VDWAALS = 2712.1630 - EELEC = -21194.3440 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59605.7488 - Density = 0.9971 - DV/DL = -34.5385 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 218.30 - SC_Etot= 4.5549 SC_EKtot= 4.5549 SC_EPtot = 0.0000 - SC_BOND= 2.1361 SC_ANGLE= 3.6835 SC_DIHED = 5.4232 - SC_14NB= 0.6998 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 285000 TIME(PS) = 590.000 TEMP(K) = 301.37 PRESS = 0.0 - Etot = -15532.6260 EKtot = 3557.0332 EPtot = -19089.6592 - BOND = 13.0850 ANGLE = 19.0376 DIHED = 16.4948 - 1-4 NB = 12.6644 1-4 EEL = -630.7294 VDWAALS = 2801.5370 - EELEC = -21321.7486 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59467.4758 - Density = 0.9982 - DV/DL = -34.3229 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 285000 TIME(PS) = 590.000 TEMP(K) = 301.44 PRESS = 0.0 - Etot = -15525.5230 EKtot = 3564.1362 EPtot = -19089.6592 - BOND = 13.0850 ANGLE = 19.0376 DIHED = 16.4948 - 1-4 NB = 12.6644 1-4 EEL = -630.7294 VDWAALS = 2801.5370 - EELEC = -21321.7486 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59467.4758 - Density = 0.9994 - DV/DL = -34.3229 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 374.35 - SC_Etot= 7.8111 SC_EKtot= 7.8111 SC_EPtot = 0.0000 - SC_BOND= 2.1012 SC_ANGLE= 4.3643 SC_DIHED = 5.8621 - SC_14NB= 0.3458 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 286000 TIME(PS) = 592.000 TEMP(K) = 303.60 PRESS = 0.0 - Etot = -15290.5426 EKtot = 3583.4160 EPtot = -18873.9586 - BOND = 23.5033 ANGLE = 19.3844 DIHED = 17.7374 - 1-4 NB = 16.4111 1-4 EEL = -648.3504 VDWAALS = 2851.6900 - EELEC = -21154.3345 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59973.2630 - Density = 0.9898 - DV/DL = -25.6932 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 286000 TIME(PS) = 592.000 TEMP(K) = 303.41 PRESS = 0.0 - Etot = -15286.4787 EKtot = 3587.4800 EPtot = -18873.9586 - BOND = 23.5033 ANGLE = 19.3844 DIHED = 17.7374 - 1-4 NB = 16.4111 1-4 EEL = -648.3504 VDWAALS = 2851.6900 - EELEC = -21154.3345 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59973.2630 - Density = 0.9910 - DV/DL = -25.6932 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 240.23 - SC_Etot= 5.0124 SC_EKtot= 5.0124 SC_EPtot = 0.0000 - SC_BOND= 3.6079 SC_ANGLE= 5.8194 SC_DIHED = 3.3439 - SC_14NB= 0.1584 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 287000 TIME(PS) = 594.000 TEMP(K) = 291.12 PRESS = 0.0 - Etot = -15592.8679 EKtot = 3436.1226 EPtot = -19028.9904 - BOND = 19.9659 ANGLE = 20.5401 DIHED = 18.1838 - 1-4 NB = 16.3804 1-4 EEL = -640.1175 VDWAALS = 2760.3682 - EELEC = -21224.3114 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59871.8901 - Density = 0.9914 - DV/DL = -47.4269 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 287000 TIME(PS) = 594.000 TEMP(K) = 291.00 PRESS = 0.0 - Etot = -15588.2556 EKtot = 3440.7349 EPtot = -19028.9904 - BOND = 19.9659 ANGLE = 20.5401 DIHED = 18.1838 - 1-4 NB = 16.3804 1-4 EEL = -640.1175 VDWAALS = 2760.3682 - EELEC = -21224.3114 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59871.8901 - Density = 0.9927 - DV/DL = -47.4269 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 299.22 - SC_Etot= 6.2435 SC_EKtot= 6.2435 SC_EPtot = 0.0000 - SC_BOND= 3.8348 SC_ANGLE= 2.7011 SC_DIHED = 6.5861 - SC_14NB= 0.3754 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 288000 TIME(PS) = 596.000 TEMP(K) = 299.44 PRESS = 0.0 - Etot = -15501.1137 EKtot = 3534.2776 EPtot = -19035.3912 - BOND = 16.8926 ANGLE = 21.9960 DIHED = 20.2419 - 1-4 NB = 13.4782 1-4 EEL = -641.8695 VDWAALS = 2877.1448 - EELEC = -21343.2754 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59893.2920 - Density = 0.9911 - DV/DL = -32.7912 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 288000 TIME(PS) = 596.000 TEMP(K) = 299.51 PRESS = 0.0 - Etot = -15494.0121 EKtot = 3541.3792 EPtot = -19035.3912 - BOND = 16.8926 ANGLE = 21.9960 DIHED = 20.2419 - 1-4 NB = 13.4782 1-4 EEL = -641.8695 VDWAALS = 2877.1448 - EELEC = -21343.2754 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59893.2920 - Density = 0.9923 - DV/DL = -32.7912 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 357.82 - SC_Etot= 7.4660 SC_EKtot= 7.4660 SC_EPtot = 0.0000 - SC_BOND= 1.1521 SC_ANGLE= 0.8960 SC_DIHED = 4.9411 - SC_14NB= 0.8575 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 289000 TIME(PS) = 598.000 TEMP(K) = 298.90 PRESS = 0.0 - Etot = -15502.6075 EKtot = 3527.8398 EPtot = -19030.4473 - BOND = 20.4321 ANGLE = 29.1347 DIHED = 20.7415 - 1-4 NB = 13.5309 1-4 EEL = -633.5442 VDWAALS = 2742.1268 - EELEC = -21222.8691 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59715.0104 - Density = 0.9940 - DV/DL = -38.1112 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 289000 TIME(PS) = 598.000 TEMP(K) = 298.87 PRESS = 0.0 - Etot = -15496.6402 EKtot = 3533.8071 EPtot = -19030.4473 - BOND = 20.4321 ANGLE = 29.1347 DIHED = 20.7415 - 1-4 NB = 13.5309 1-4 EEL = -633.5442 VDWAALS = 2742.1268 - EELEC = -21222.8691 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59715.0104 - Density = 0.9953 - DV/DL = -38.1112 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 338.70 - SC_Etot= 7.0672 SC_EKtot= 7.0672 SC_EPtot = 0.0000 - SC_BOND= 4.4638 SC_ANGLE= 2.4479 SC_DIHED = 6.9681 - SC_14NB= 0.6585 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 290000 TIME(PS) = 600.000 TEMP(K) = 296.66 PRESS = 0.0 - Etot = -15528.8215 EKtot = 3501.4314 EPtot = -19030.2529 - BOND = 16.0195 ANGLE = 29.7592 DIHED = 13.8147 - 1-4 NB = 12.5071 1-4 EEL = -631.0199 VDWAALS = 2692.3936 - EELEC = -21163.7272 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59392.3832 - Density = 0.9994 - DV/DL = -32.5812 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 290000 TIME(PS) = 600.000 TEMP(K) = 296.69 PRESS = 0.0 - Etot = -15522.2449 EKtot = 3508.0081 EPtot = -19030.2529 - BOND = 16.0195 ANGLE = 29.7592 DIHED = 13.8147 - 1-4 NB = 12.5071 1-4 EEL = -631.0199 VDWAALS = 2692.3936 - EELEC = -21163.7272 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59392.3832 - Density = 1.0007 - DV/DL = -32.5812 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 365.03 - SC_Etot= 7.6166 SC_EKtot= 7.6166 SC_EPtot = 0.0000 - SC_BOND= 1.7929 SC_ANGLE= 5.4554 SC_DIHED = 3.5135 - SC_14NB= 0.2837 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 291000 TIME(PS) = 602.000 TEMP(K) = 312.34 PRESS = 0.0 - Etot = -15347.9044 EKtot = 3686.5083 EPtot = -19034.4127 - BOND = 24.5494 ANGLE = 23.9204 DIHED = 16.2948 - 1-4 NB = 13.3868 1-4 EEL = -639.9505 VDWAALS = 2663.7099 - EELEC = -21136.3235 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59376.9347 - Density = 0.9997 - DV/DL = -32.7224 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 291000 TIME(PS) = 602.000 TEMP(K) = 312.11 PRESS = 0.0 - Etot = -15344.1441 EKtot = 3690.2686 EPtot = -19034.4127 - BOND = 24.5494 ANGLE = 23.9204 DIHED = 16.2948 - 1-4 NB = 13.3868 1-4 EEL = -639.9505 VDWAALS = 2663.7099 - EELEC = -21136.3235 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59376.9347 - Density = 1.0009 - DV/DL = -32.7224 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 210.05 - SC_Etot= 4.3828 SC_EKtot= 4.3828 SC_EPtot = 0.0000 - SC_BOND= 2.2937 SC_ANGLE= 5.3831 SC_DIHED = 3.8765 - SC_14NB= 0.8068 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 292000 TIME(PS) = 604.000 TEMP(K) = 302.09 PRESS = 0.0 - Etot = -15485.0380 EKtot = 3565.5645 EPtot = -19050.6024 - BOND = 27.9205 ANGLE = 13.0521 DIHED = 12.0173 - 1-4 NB = 15.1614 1-4 EEL = -640.4742 VDWAALS = 2953.0467 - EELEC = -21431.3263 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59563.4310 - Density = 0.9966 - DV/DL = -28.1929 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 292000 TIME(PS) = 604.000 TEMP(K) = 302.09 PRESS = 0.0 - Etot = -15478.7567 EKtot = 3571.8457 EPtot = -19050.6024 - BOND = 27.9205 ANGLE = 13.0521 DIHED = 12.0173 - 1-4 NB = 15.1614 1-4 EEL = -640.4742 VDWAALS = 2953.0467 - EELEC = -21431.3263 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59563.4310 - Density = 0.9978 - DV/DL = -28.1929 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 333.98 - SC_Etot= 6.9688 SC_EKtot= 6.9688 SC_EPtot = 0.0000 - SC_BOND= 1.9538 SC_ANGLE= 3.0456 SC_DIHED = 6.2135 - SC_14NB= 0.5153 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 293000 TIME(PS) = 606.000 TEMP(K) = 297.72 PRESS = 0.0 - Etot = -15557.9189 EKtot = 3513.9634 EPtot = -19071.8823 - BOND = 30.8858 ANGLE = 18.0133 DIHED = 20.0056 - 1-4 NB = 13.1083 1-4 EEL = -641.1543 VDWAALS = 2757.1965 - EELEC = -21269.9374 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59832.1006 - Density = 0.9921 - DV/DL = -38.0671 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 293000 TIME(PS) = 606.000 TEMP(K) = 297.91 PRESS = 0.0 - Etot = -15549.4741 EKtot = 3522.4082 EPtot = -19071.8823 - BOND = 30.8858 ANGLE = 18.0133 DIHED = 20.0056 - 1-4 NB = 13.1083 1-4 EEL = -641.1543 VDWAALS = 2757.1965 - EELEC = -21269.9374 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59832.1006 - Density = 0.9933 - DV/DL = -38.0671 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 418.88 - SC_Etot= 8.7401 SC_EKtot= 8.7401 SC_EPtot = 0.0000 - SC_BOND= 2.2558 SC_ANGLE= 7.0917 SC_DIHED = 3.7230 - SC_14NB= 0.7636 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 294000 TIME(PS) = 608.000 TEMP(K) = 296.25 PRESS = 0.0 - Etot = -15546.3974 EKtot = 3496.5918 EPtot = -19042.9892 - BOND = 16.1959 ANGLE = 17.8313 DIHED = 15.1817 - 1-4 NB = 15.3026 1-4 EEL = -633.4144 VDWAALS = 2733.9552 - EELEC = -21208.0415 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59607.5716 - Density = 0.9958 - DV/DL = -28.5613 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 294000 TIME(PS) = 608.000 TEMP(K) = 295.83 PRESS = 0.0 - Etot = -15545.2012 EKtot = 3497.7881 EPtot = -19042.9892 - BOND = 16.1959 ANGLE = 17.8313 DIHED = 15.1817 - 1-4 NB = 15.3026 1-4 EEL = -633.4144 VDWAALS = 2733.9552 - EELEC = -21208.0415 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59607.5716 - Density = 0.9971 - DV/DL = -28.5613 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 106.97 - SC_Etot= 2.2320 SC_EKtot= 2.2320 SC_EPtot = 0.0000 - SC_BOND= 3.4637 SC_ANGLE= 5.3890 SC_DIHED = 3.6342 - SC_14NB= 0.3158 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 295000 TIME(PS) = 610.000 TEMP(K) = 296.03 PRESS = 0.0 - Etot = -15513.8407 EKtot = 3494.0093 EPtot = -19007.8500 - BOND = 18.8660 ANGLE = 15.5061 DIHED = 15.5620 - 1-4 NB = 16.7079 1-4 EEL = -639.6487 VDWAALS = 2697.2327 - EELEC = -21132.0761 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60384.2756 - Density = 0.9830 - DV/DL = -45.2557 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 295000 TIME(PS) = 610.000 TEMP(K) = 295.72 PRESS = 0.0 - Etot = -15511.3163 EKtot = 3496.5337 EPtot = -19007.8500 - BOND = 18.8660 ANGLE = 15.5061 DIHED = 15.5620 - 1-4 NB = 16.7079 1-4 EEL = -639.6487 VDWAALS = 2697.2327 - EELEC = -21132.0761 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60384.2756 - Density = 0.9842 - DV/DL = -45.2557 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 135.02 - SC_Etot= 2.8172 SC_EKtot= 2.8172 SC_EPtot = 0.0000 - SC_BOND= 2.2520 SC_ANGLE= 2.2024 SC_DIHED = 3.7163 - SC_14NB= 0.7014 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 296000 TIME(PS) = 612.000 TEMP(K) = 298.45 PRESS = 0.0 - Etot = -15494.9690 EKtot = 3522.6311 EPtot = -19017.6001 - BOND = 20.5368 ANGLE = 26.2418 DIHED = 12.7570 - 1-4 NB = 14.1114 1-4 EEL = -635.3215 VDWAALS = 2747.5092 - EELEC = -21203.4348 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60301.6764 - Density = 0.9844 - DV/DL = -25.0301 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 296000 TIME(PS) = 612.000 TEMP(K) = 298.67 PRESS = 0.0 - Etot = -15486.1755 EKtot = 3531.4246 EPtot = -19017.6001 - BOND = 20.5368 ANGLE = 26.2418 DIHED = 12.7570 - 1-4 NB = 14.1114 1-4 EEL = -635.3215 VDWAALS = 2747.5092 - EELEC = -21203.4348 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60301.6764 - Density = 0.9856 - DV/DL = -25.0301 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 471.55 - SC_Etot= 9.8391 SC_EKtot= 9.8391 SC_EPtot = 0.0000 - SC_BOND= 2.8472 SC_ANGLE= 2.6348 SC_DIHED = 8.2848 - SC_14NB= 0.8321 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 297000 TIME(PS) = 614.000 TEMP(K) = 297.81 PRESS = 0.0 - Etot = -15558.4125 EKtot = 3514.9873 EPtot = -19073.3998 - BOND = 20.6239 ANGLE = 23.0796 DIHED = 15.3950 - 1-4 NB = 15.7457 1-4 EEL = -635.4509 VDWAALS = 2886.7395 - EELEC = -21399.5326 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60172.4349 - Density = 0.9865 - DV/DL = -45.8432 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 297000 TIME(PS) = 614.000 TEMP(K) = 297.67 PRESS = 0.0 - Etot = -15553.7817 EKtot = 3519.6182 EPtot = -19073.3998 - BOND = 20.6239 ANGLE = 23.0796 DIHED = 15.3950 - 1-4 NB = 15.7457 1-4 EEL = -635.4509 VDWAALS = 2886.7395 - EELEC = -21399.5326 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60172.4349 - Density = 0.9877 - DV/DL = -45.8432 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 234.42 - SC_Etot= 4.8913 SC_EKtot= 4.8913 SC_EPtot = 0.0000 - SC_BOND= 2.2627 SC_ANGLE= 3.5567 SC_DIHED = 5.8567 - SC_14NB= 0.5810 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 298000 TIME(PS) = 616.000 TEMP(K) = 293.09 PRESS = 0.0 - Etot = -15523.8427 EKtot = 3459.2700 EPtot = -18983.1127 - BOND = 14.3105 ANGLE = 22.1643 DIHED = 12.5007 - 1-4 NB = 13.4226 1-4 EEL = -632.1915 VDWAALS = 2767.2460 - EELEC = -21180.5653 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59588.7813 - Density = 0.9962 - DV/DL = -44.4768 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 298000 TIME(PS) = 616.000 TEMP(K) = 292.83 PRESS = 0.0 - Etot = -15520.7387 EKtot = 3462.3740 EPtot = -18983.1127 - BOND = 14.3105 ANGLE = 22.1643 DIHED = 12.5007 - 1-4 NB = 13.4226 1-4 EEL = -632.1915 VDWAALS = 2767.2460 - EELEC = -21180.5653 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59588.7813 - Density = 0.9974 - DV/DL = -44.4768 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 184.44 - SC_Etot= 3.8484 SC_EKtot= 3.8484 SC_EPtot = 0.0000 - SC_BOND= 1.4217 SC_ANGLE= 4.2899 SC_DIHED = 8.7676 - SC_14NB= 0.5771 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 299000 TIME(PS) = 618.000 TEMP(K) = 304.34 PRESS = 0.0 - Etot = -15455.8641 EKtot = 3592.1091 EPtot = -19047.9733 - BOND = 16.3776 ANGLE = 19.8018 DIHED = 18.8943 - 1-4 NB = 15.3216 1-4 EEL = -638.8513 VDWAALS = 2740.7231 - EELEC = -21220.2404 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60219.8686 - Density = 0.9857 - DV/DL = -33.0456 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 299000 TIME(PS) = 618.000 TEMP(K) = 304.21 PRESS = 0.0 - Etot = -15451.1134 EKtot = 3596.8599 EPtot = -19047.9733 - BOND = 16.3776 ANGLE = 19.8018 DIHED = 18.8943 - 1-4 NB = 15.3216 1-4 EEL = -638.8513 VDWAALS = 2740.7231 - EELEC = -21220.2404 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60219.8686 - Density = 0.9869 - DV/DL = -33.0456 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 230.40 - SC_Etot= 4.8075 SC_EKtot= 4.8075 SC_EPtot = 0.0000 - SC_BOND= 2.7412 SC_ANGLE= 2.8849 SC_DIHED = 4.9733 - SC_14NB= 0.4021 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 298.24 PRESS = 0.0 - Etot = -15553.1929 EKtot = 3520.1318 EPtot = -19073.3247 - BOND = 16.1531 ANGLE = 18.8789 DIHED = 19.1501 - 1-4 NB = 13.4266 1-4 EEL = -631.5774 VDWAALS = 2791.9450 - EELEC = -21301.3010 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60000.5645 - Density = 0.9893 - DV/DL = -38.9706 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 298.26 PRESS = 0.0 - Etot = -15546.7559 EKtot = 3526.5688 EPtot = -19073.3247 - BOND = 16.1531 ANGLE = 18.8789 DIHED = 19.1501 - 1-4 NB = 13.4266 1-4 EEL = -631.5774 VDWAALS = 2791.9450 - EELEC = -21301.3010 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60000.5645 - Density = 0.9905 - DV/DL = -38.9706 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 358.46 - SC_Etot= 7.4794 SC_EKtot= 7.4794 SC_EPtot = 0.0000 - SC_BOND= 2.6954 SC_ANGLE= 5.0237 SC_DIHED = 6.0970 - SC_14NB= 1.1946 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 298.70 PRESS = 0.0 - Etot = -15500.3077 EKtot = 3525.5061 EPtot = -19025.8138 - BOND = 20.5366 ANGLE = 20.5523 DIHED = 16.8846 - 1-4 NB = 14.9697 1-4 EEL = -639.5338 VDWAALS = 2780.5766 - EELEC = -21239.7999 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59978.0658 - Density = 0.9897 - DV/DL = -35.8067 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.81 PRESS = 0.0 - Etot = 87.6024 EKtot = 44.9766 EPtot = 73.8695 - BOND = 3.8684 ANGLE = 3.7535 DIHED = 3.7328 - 1-4 NB = 1.4484 1-4 EEL = 4.3279 VDWAALS = 69.8217 - EELEC = 116.4447 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 402.0661 - Density = 0.0066 - DV/DL = 7.5521 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 298.63 PRESS = 0.0 - Etot = -15494.8818 EKtot = 3530.9320 EPtot = -19025.8138 - BOND = 20.5366 ANGLE = 20.5523 DIHED = 16.8846 - 1-4 NB = 14.9697 1-4 EEL = -639.5338 VDWAALS = 2780.5766 - EELEC = -21239.7999 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59978.0658 - Density = 0.9910 - DV/DL = -35.8067 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 295.29 - SC_Etot= 18.2295 SC_EKtot= 6.1613 SC_EPtot = 12.0682 - SC_BOND= 2.8470 SC_ANGLE= 3.3422 SC_DIHED = 5.3893 - SC_14NB= 0.6121 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.81 PRESS = 0.0 - Etot = 87.7322 EKtot = 45.0237 EPtot = 73.8695 - BOND = 3.8684 ANGLE = 3.7535 DIHED = 3.7328 - 1-4 NB = 1.4484 1-4 EEL = 4.3279 VDWAALS = 69.8217 - EELEC = 116.4447 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 402.0661 - Density = 0.0067 - DV/DL = 7.5521 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 87.33 - SC_Etot= 3.1635 SC_EKtot= 1.8221 SC_EPtot = 2.6947 - SC_BOND= 1.4791 SC_ANGLE= 1.4222 SC_DIHED = 1.5603 - SC_14NB= 0.2916 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.81 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -35.4453 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3363 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -35.4453 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 301000 TIME(PS) = 622.000 TEMP(K) = 301.34 PRESS = 0.0 - Etot = -15560.2297 EKtot = 3556.7461 EPtot = -19116.9758 - BOND = 26.8631 ANGLE = 22.3457 DIHED = 19.3257 - 1-4 NB = 14.6801 1-4 EEL = -638.7990 VDWAALS = 2762.6852 - EELEC = -21324.0766 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60069.1414 - Density = 0.9882 - DV/DL = -38.9371 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 301000 TIME(PS) = 622.000 TEMP(K) = 301.15 PRESS = 0.0 - Etot = -15556.2282 EKtot = 3560.7476 EPtot = -19116.9758 - BOND = 26.8631 ANGLE = 22.3457 DIHED = 19.3257 - 1-4 NB = 14.6801 1-4 EEL = -638.7990 VDWAALS = 2762.6852 - EELEC = -21324.0766 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60069.1414 - Density = 0.9894 - DV/DL = -38.9371 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 256.05 - SC_Etot= 5.3427 SC_EKtot= 5.3427 SC_EPtot = 0.0000 - SC_BOND= 2.7701 SC_ANGLE= 2.6959 SC_DIHED = 5.0000 - SC_14NB= 0.4391 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 302000 TIME(PS) = 624.000 TEMP(K) = 295.84 PRESS = 0.0 - Etot = -15502.4792 EKtot = 3491.7466 EPtot = -18994.2258 - BOND = 19.4982 ANGLE = 24.1890 DIHED = 17.7265 - 1-4 NB = 13.0176 1-4 EEL = -635.4006 VDWAALS = 2764.0531 - EELEC = -21197.3097 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60489.8329 - Density = 0.9813 - DV/DL = -44.7227 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 302000 TIME(PS) = 624.000 TEMP(K) = 295.92 PRESS = 0.0 - Etot = -15495.3784 EKtot = 3498.8474 EPtot = -18994.2258 - BOND = 19.4982 ANGLE = 24.1890 DIHED = 17.7265 - 1-4 NB = 13.0176 1-4 EEL = -635.4006 VDWAALS = 2764.0531 - EELEC = -21197.3097 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60489.8329 - Density = 0.9825 - DV/DL = -44.7227 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 358.42 - SC_Etot= 7.4786 SC_EKtot= 7.4786 SC_EPtot = 0.0000 - SC_BOND= 1.8056 SC_ANGLE= 2.7588 SC_DIHED = 3.2631 - SC_14NB= 0.3742 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 303000 TIME(PS) = 626.000 TEMP(K) = 296.27 PRESS = 0.0 - Etot = -15392.3034 EKtot = 3496.8901 EPtot = -18889.1936 - BOND = 24.9871 ANGLE = 19.9568 DIHED = 15.7970 - 1-4 NB = 15.1196 1-4 EEL = -644.4271 VDWAALS = 2762.3381 - EELEC = -21082.9651 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61029.5167 - Density = 0.9726 - DV/DL = -54.3586 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 303000 TIME(PS) = 626.000 TEMP(K) = 295.97 PRESS = 0.0 - Etot = -15389.7561 EKtot = 3499.4375 EPtot = -18889.1936 - BOND = 24.9871 ANGLE = 19.9568 DIHED = 15.7970 - 1-4 NB = 15.1196 1-4 EEL = -644.4271 VDWAALS = 2762.3381 - EELEC = -21082.9651 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61029.5167 - Density = 0.9738 - DV/DL = -54.3586 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 198.98 - SC_Etot= 4.1518 SC_EKtot= 4.1518 SC_EPtot = 0.0000 - SC_BOND= 2.2665 SC_ANGLE= 3.9457 SC_DIHED = 3.8823 - SC_14NB= 0.4810 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 304000 TIME(PS) = 628.000 TEMP(K) = 300.52 PRESS = 0.0 - Etot = -15460.5565 EKtot = 3547.0342 EPtot = -19007.5907 - BOND = 17.9702 ANGLE = 14.6030 DIHED = 15.3346 - 1-4 NB = 14.6778 1-4 EEL = -637.1431 VDWAALS = 2672.9370 - EELEC = -21105.9702 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60612.8773 - Density = 0.9793 - DV/DL = -39.5657 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 304000 TIME(PS) = 628.000 TEMP(K) = 300.60 PRESS = 0.0 - Etot = -15453.3505 EKtot = 3554.2402 EPtot = -19007.5907 - BOND = 17.9702 ANGLE = 14.6030 DIHED = 15.3346 - 1-4 NB = 14.6778 1-4 EEL = -637.1431 VDWAALS = 2672.9370 - EELEC = -21105.9702 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60612.8773 - Density = 0.9805 - DV/DL = -39.5657 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 377.06 - SC_Etot= 7.8676 SC_EKtot= 7.8676 SC_EPtot = 0.0000 - SC_BOND= 2.5383 SC_ANGLE= 2.1205 SC_DIHED = 5.9016 - SC_14NB= 0.9885 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 305000 TIME(PS) = 630.000 TEMP(K) = 301.85 PRESS = 0.0 - Etot = -15372.4082 EKtot = 3562.6924 EPtot = -18935.1006 - BOND = 20.3885 ANGLE = 17.3004 DIHED = 17.4721 - 1-4 NB = 14.7652 1-4 EEL = -639.5526 VDWAALS = 2659.1481 - EELEC = -21024.6223 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60199.6411 - Density = 0.9860 - DV/DL = -19.5030 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 305000 TIME(PS) = 630.000 TEMP(K) = 301.84 PRESS = 0.0 - Etot = -15366.1826 EKtot = 3568.9180 EPtot = -18935.1006 - BOND = 20.3885 ANGLE = 17.3004 DIHED = 17.4721 - 1-4 NB = 14.7652 1-4 EEL = -639.5526 VDWAALS = 2659.1481 - EELEC = -21024.6223 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60199.6411 - Density = 0.9873 - DV/DL = -19.5030 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 382.99 - SC_Etot= 7.9913 SC_EKtot= 7.9913 SC_EPtot = 0.0000 - SC_BOND= 6.4419 SC_ANGLE= 1.1169 SC_DIHED = 4.1395 - SC_14NB= 0.6609 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 306000 TIME(PS) = 632.000 TEMP(K) = 291.79 PRESS = 0.0 - Etot = -15461.2906 EKtot = 3444.0137 EPtot = -18905.3043 - BOND = 21.9728 ANGLE = 19.4500 DIHED = 11.0999 - 1-4 NB = 14.2620 1-4 EEL = -632.6004 VDWAALS = 2789.3696 - EELEC = -21128.8582 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60738.8847 - Density = 0.9773 - DV/DL = -29.3540 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 306000 TIME(PS) = 632.000 TEMP(K) = 291.48 PRESS = 0.0 - Etot = -15458.9473 EKtot = 3446.3569 EPtot = -18905.3043 - BOND = 21.9728 ANGLE = 19.4500 DIHED = 11.0999 - 1-4 NB = 14.2620 1-4 EEL = -632.6004 VDWAALS = 2789.3696 - EELEC = -21128.8582 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60738.8847 - Density = 0.9785 - DV/DL = -29.3540 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 306.37 - SC_Etot= 6.3927 SC_EKtot= 6.3927 SC_EPtot = 0.0000 - SC_BOND= 0.6066 SC_ANGLE= 3.4261 SC_DIHED = 3.2244 - SC_14NB= 0.4303 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 307000 TIME(PS) = 634.000 TEMP(K) = 300.83 PRESS = 0.0 - Etot = -15408.9062 EKtot = 3550.6492 EPtot = -18959.5554 - BOND = 20.0311 ANGLE = 16.4410 DIHED = 13.1653 - 1-4 NB = 16.9110 1-4 EEL = -644.9718 VDWAALS = 2807.6126 - EELEC = -21188.7446 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60232.3143 - Density = 0.9855 - DV/DL = -35.4517 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 307000 TIME(PS) = 634.000 TEMP(K) = 300.81 PRESS = 0.0 - Etot = -15402.8857 EKtot = 3556.6697 EPtot = -18959.5554 - BOND = 20.0311 ANGLE = 16.4410 DIHED = 13.1653 - 1-4 NB = 16.9110 1-4 EEL = -644.9718 VDWAALS = 2807.6126 - EELEC = -21188.7446 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60232.3143 - Density = 0.9867 - DV/DL = -35.4517 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 331.90 - SC_Etot= 6.9253 SC_EKtot= 6.9253 SC_EPtot = 0.0000 - SC_BOND= 2.5583 SC_ANGLE= 2.6191 SC_DIHED = 5.1152 - SC_14NB= 0.5791 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 308000 TIME(PS) = 636.000 TEMP(K) = 296.97 PRESS = 0.0 - Etot = -15632.6100 EKtot = 3505.1445 EPtot = -19137.7546 - BOND = 25.3043 ANGLE = 21.3503 DIHED = 25.5363 - 1-4 NB = 12.2200 1-4 EEL = -641.7597 VDWAALS = 2829.4764 - EELEC = -21409.8822 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60040.2184 - Density = 0.9887 - DV/DL = -36.2587 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 308000 TIME(PS) = 636.000 TEMP(K) = 297.00 PRESS = 0.0 - Etot = -15626.0844 EKtot = 3511.6702 EPtot = -19137.7546 - BOND = 25.3043 ANGLE = 21.3503 DIHED = 25.5363 - 1-4 NB = 12.2200 1-4 EEL = -641.7597 VDWAALS = 2829.4764 - EELEC = -21409.8822 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60040.2184 - Density = 0.9899 - DV/DL = -36.2587 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 335.25 - SC_Etot= 6.9951 SC_EKtot= 6.9951 SC_EPtot = 0.0000 - SC_BOND= 2.0764 SC_ANGLE= 5.1996 SC_DIHED = 7.1156 - SC_14NB= 0.8709 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 309000 TIME(PS) = 638.000 TEMP(K) = 299.58 PRESS = 0.0 - Etot = -15538.9698 EKtot = 3535.9741 EPtot = -19074.9439 - BOND = 13.4007 ANGLE = 18.8431 DIHED = 18.5320 - 1-4 NB = 15.3771 1-4 EEL = -635.7801 VDWAALS = 2991.6657 - EELEC = -21496.9823 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59408.1921 - Density = 0.9992 - DV/DL = -36.4246 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 309000 TIME(PS) = 638.000 TEMP(K) = 299.56 PRESS = 0.0 - Etot = -15533.0289 EKtot = 3541.9150 EPtot = -19074.9439 - BOND = 13.4007 ANGLE = 18.8431 DIHED = 18.5320 - 1-4 NB = 15.3771 1-4 EEL = -635.7801 VDWAALS = 2991.6657 - EELEC = -21496.9823 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59408.1921 - Density = 1.0004 - DV/DL = -36.4246 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 311.33 - SC_Etot= 6.4960 SC_EKtot= 6.4960 SC_EPtot = 0.0000 - SC_BOND= 1.8260 SC_ANGLE= 7.1039 SC_DIHED = 4.9252 - SC_14NB= 0.4614 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 310000 TIME(PS) = 640.000 TEMP(K) = 296.65 PRESS = 0.0 - Etot = -15561.2215 EKtot = 3501.3594 EPtot = -19062.5809 - BOND = 24.3896 ANGLE = 18.8572 DIHED = 8.9021 - 1-4 NB = 13.4531 1-4 EEL = -633.1829 VDWAALS = 2687.9009 - EELEC = -21182.9009 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59262.7049 - Density = 1.0016 - DV/DL = -40.4759 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 310000 TIME(PS) = 640.000 TEMP(K) = 296.63 PRESS = 0.0 - Etot = -15555.2566 EKtot = 3507.3242 EPtot = -19062.5809 - BOND = 24.3896 ANGLE = 18.8572 DIHED = 8.9021 - 1-4 NB = 13.4531 1-4 EEL = -633.1829 VDWAALS = 2687.9009 - EELEC = -21182.9009 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59262.7049 - Density = 1.0029 - DV/DL = -40.4759 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 315.87 - SC_Etot= 6.5908 SC_EKtot= 6.5908 SC_EPtot = 0.0000 - SC_BOND= 1.1372 SC_ANGLE= 3.1653 SC_DIHED = 4.8435 - SC_14NB= 0.3389 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 311000 TIME(PS) = 642.000 TEMP(K) = 292.80 PRESS = 0.0 - Etot = -15713.5090 EKtot = 3455.8706 EPtot = -19169.3796 - BOND = 18.5926 ANGLE = 16.2430 DIHED = 15.3212 - 1-4 NB = 15.3897 1-4 EEL = -634.1263 VDWAALS = 2802.7210 - EELEC = -21403.5208 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59362.9150 - Density = 0.9999 - DV/DL = -36.2496 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 311000 TIME(PS) = 642.000 TEMP(K) = 292.70 PRESS = 0.0 - Etot = -15708.5147 EKtot = 3460.8650 EPtot = -19169.3796 - BOND = 18.5926 ANGLE = 16.2430 DIHED = 15.3212 - 1-4 NB = 15.3897 1-4 EEL = -634.1263 VDWAALS = 2802.7210 - EELEC = -21403.5208 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59362.9150 - Density = 1.0012 - DV/DL = -36.2496 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 304.36 - SC_Etot= 6.3507 SC_EKtot= 6.3507 SC_EPtot = 0.0000 - SC_BOND= 3.1920 SC_ANGLE= 5.0021 SC_DIHED = 7.2864 - SC_14NB= 0.3297 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 312000 TIME(PS) = 644.000 TEMP(K) = 300.66 PRESS = 0.0 - Etot = -15576.6098 EKtot = 3548.6118 EPtot = -19125.2216 - BOND = 20.9984 ANGLE = 22.1992 DIHED = 14.9274 - 1-4 NB = 15.4151 1-4 EEL = -640.6370 VDWAALS = 2797.3148 - EELEC = -21355.4395 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59852.0174 - Density = 0.9918 - DV/DL = -21.8343 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 312000 TIME(PS) = 644.000 TEMP(K) = 300.43 PRESS = 0.0 - Etot = -15572.9804 EKtot = 3552.2412 EPtot = -19125.2216 - BOND = 20.9984 ANGLE = 22.1992 DIHED = 14.9274 - 1-4 NB = 15.4151 1-4 EEL = -640.6370 VDWAALS = 2797.3148 - EELEC = -21355.4395 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59852.0174 - Density = 0.9930 - DV/DL = -21.8343 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 180.75 - SC_Etot= 3.7715 SC_EKtot= 3.7715 SC_EPtot = 0.0000 - SC_BOND= 2.2139 SC_ANGLE= 2.5802 SC_DIHED = 3.9704 - SC_14NB= 0.4777 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 313000 TIME(PS) = 646.000 TEMP(K) = 300.57 PRESS = 0.0 - Etot = -15531.8754 EKtot = 3547.6597 EPtot = -19079.5351 - BOND = 25.9148 ANGLE = 19.3437 DIHED = 15.5903 - 1-4 NB = 14.0393 1-4 EEL = -635.7192 VDWAALS = 2742.8049 - EELEC = -21261.5089 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59449.6957 - Density = 0.9985 - DV/DL = -28.0139 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 313000 TIME(PS) = 646.000 TEMP(K) = 300.54 PRESS = 0.0 - Etot = -15526.0199 EKtot = 3553.5151 EPtot = -19079.5351 - BOND = 25.9148 ANGLE = 19.3437 DIHED = 15.5903 - 1-4 NB = 14.0393 1-4 EEL = -635.7192 VDWAALS = 2742.8049 - EELEC = -21261.5089 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59449.6957 - Density = 0.9997 - DV/DL = -28.0139 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 337.07 - SC_Etot= 7.0331 SC_EKtot= 7.0331 SC_EPtot = 0.0000 - SC_BOND= 1.6199 SC_ANGLE= 2.9329 SC_DIHED = 3.4024 - SC_14NB= 0.2228 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 314000 TIME(PS) = 648.000 TEMP(K) = 302.32 PRESS = 0.0 - Etot = -15402.3319 EKtot = 3568.2505 EPtot = -18970.5824 - BOND = 18.6814 ANGLE = 25.6744 DIHED = 18.4946 - 1-4 NB = 13.5687 1-4 EEL = -633.1125 VDWAALS = 2828.7751 - EELEC = -21242.6640 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59903.0165 - Density = 0.9909 - DV/DL = -32.1779 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 314000 TIME(PS) = 648.000 TEMP(K) = 302.29 PRESS = 0.0 - Etot = -15396.3599 EKtot = 3574.2224 EPtot = -18970.5824 - BOND = 18.6814 ANGLE = 25.6744 DIHED = 18.4946 - 1-4 NB = 13.5687 1-4 EEL = -633.1125 VDWAALS = 2828.7751 - EELEC = -21242.6640 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59903.0165 - Density = 0.9922 - DV/DL = -32.1779 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 291.37 - SC_Etot= 6.0797 SC_EKtot= 6.0797 SC_EPtot = 0.0000 - SC_BOND= 2.6600 SC_ANGLE= 7.9137 SC_DIHED = 7.3119 - SC_14NB= 0.8725 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 315000 TIME(PS) = 650.000 TEMP(K) = 299.43 PRESS = 0.0 - Etot = -15519.6622 EKtot = 3534.2000 EPtot = -19053.8621 - BOND = 20.6657 ANGLE = 21.4166 DIHED = 22.7213 - 1-4 NB = 15.2818 1-4 EEL = -638.6394 VDWAALS = 2738.8825 - EELEC = -21234.1906 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59502.9705 - Density = 0.9976 - DV/DL = -28.8998 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 315000 TIME(PS) = 650.000 TEMP(K) = 299.22 PRESS = 0.0 - Etot = -15515.9976 EKtot = 3537.8645 EPtot = -19053.8621 - BOND = 20.6657 ANGLE = 21.4166 DIHED = 22.7213 - 1-4 NB = 15.2818 1-4 EEL = -638.6394 VDWAALS = 2738.8825 - EELEC = -21234.1906 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59502.9705 - Density = 0.9988 - DV/DL = -28.8998 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 236.93 - SC_Etot= 4.9436 SC_EKtot= 4.9436 SC_EPtot = 0.0000 - SC_BOND= 2.3508 SC_ANGLE= 2.6498 SC_DIHED = 4.9502 - SC_14NB= 0.8615 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 316000 TIME(PS) = 652.000 TEMP(K) = 297.15 PRESS = 0.0 - Etot = -15570.7369 EKtot = 3507.2263 EPtot = -19077.9632 - BOND = 25.9056 ANGLE = 21.0540 DIHED = 21.4870 - 1-4 NB = 14.5772 1-4 EEL = -637.7021 VDWAALS = 2787.8703 - EELEC = -21311.1553 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59992.8138 - Density = 0.9894 - DV/DL = -35.3005 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 316000 TIME(PS) = 652.000 TEMP(K) = 297.04 PRESS = 0.0 - Etot = -15565.7999 EKtot = 3512.1633 EPtot = -19077.9632 - BOND = 25.9056 ANGLE = 21.0540 DIHED = 21.4870 - 1-4 NB = 14.5772 1-4 EEL = -637.7021 VDWAALS = 2787.8703 - EELEC = -21311.1553 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59992.8138 - Density = 0.9907 - DV/DL = -35.3005 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 257.08 - SC_Etot= 5.3641 SC_EKtot= 5.3641 SC_EPtot = 0.0000 - SC_BOND= 1.8999 SC_ANGLE= 1.6429 SC_DIHED = 7.8527 - SC_14NB= 1.3385 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 317000 TIME(PS) = 654.000 TEMP(K) = 297.60 PRESS = 0.0 - Etot = -15479.3236 EKtot = 3512.6089 EPtot = -18991.9325 - BOND = 16.3843 ANGLE = 19.9069 DIHED = 16.7447 - 1-4 NB = 16.7922 1-4 EEL = -639.0480 VDWAALS = 2898.1403 - EELEC = -21320.8529 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60158.3128 - Density = 0.9867 - DV/DL = -44.1641 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 317000 TIME(PS) = 654.000 TEMP(K) = 297.62 PRESS = 0.0 - Etot = -15472.9652 EKtot = 3518.9673 EPtot = -18991.9325 - BOND = 16.3843 ANGLE = 19.9069 DIHED = 16.7447 - 1-4 NB = 16.7922 1-4 EEL = -639.0480 VDWAALS = 2898.1403 - EELEC = -21320.8529 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60158.3128 - Density = 0.9879 - DV/DL = -44.1641 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 430.03 - SC_Etot= 8.9729 SC_EKtot= 8.9729 SC_EPtot = 0.0000 - SC_BOND= 2.5486 SC_ANGLE= 3.7162 SC_DIHED = 5.1769 - SC_14NB= 0.2676 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 318000 TIME(PS) = 656.000 TEMP(K) = 305.38 PRESS = 0.0 - Etot = -15297.5135 EKtot = 3604.3528 EPtot = -18901.8662 - BOND = 16.2201 ANGLE = 23.2742 DIHED = 18.3555 - 1-4 NB = 13.5438 1-4 EEL = -638.7386 VDWAALS = 2799.7183 - EELEC = -21134.2395 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60787.5125 - Density = 0.9765 - DV/DL = -37.0830 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 318000 TIME(PS) = 656.000 TEMP(K) = 305.26 PRESS = 0.0 - Etot = -15292.5186 EKtot = 3609.3477 EPtot = -18901.8662 - BOND = 16.2201 ANGLE = 23.2742 DIHED = 18.3555 - 1-4 NB = 13.5438 1-4 EEL = -638.7386 VDWAALS = 2799.7183 - EELEC = -21134.2395 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60787.5125 - Density = 0.9777 - DV/DL = -37.0830 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 241.31 - SC_Etot= 5.0351 SC_EKtot= 5.0351 SC_EPtot = 0.0000 - SC_BOND= 2.1423 SC_ANGLE= 2.3625 SC_DIHED = 4.6635 - SC_14NB= 0.4833 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 319000 TIME(PS) = 658.000 TEMP(K) = 296.27 PRESS = 0.0 - Etot = -15537.7598 EKtot = 3496.8936 EPtot = -19034.6534 - BOND = 20.2333 ANGLE = 19.9440 DIHED = 19.4230 - 1-4 NB = 15.7757 1-4 EEL = -648.3432 VDWAALS = 2833.5668 - EELEC = -21295.2530 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60401.4373 - Density = 0.9828 - DV/DL = -34.4929 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 319000 TIME(PS) = 658.000 TEMP(K) = 296.04 PRESS = 0.0 - Etot = -15534.2813 EKtot = 3500.3721 EPtot = -19034.6534 - BOND = 20.2333 ANGLE = 19.9440 DIHED = 19.4230 - 1-4 NB = 15.7757 1-4 EEL = -648.3432 VDWAALS = 2833.5668 - EELEC = -21295.2530 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60401.4373 - Density = 0.9840 - DV/DL = -34.4929 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 229.21 - SC_Etot= 4.7825 SC_EKtot= 4.7825 SC_EPtot = 0.0000 - SC_BOND= 0.9511 SC_ANGLE= 5.3437 SC_DIHED = 5.7082 - SC_14NB= 0.6778 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 320000 TIME(PS) = 660.000 TEMP(K) = 298.26 PRESS = 0.0 - Etot = -15519.5390 EKtot = 3520.3057 EPtot = -19039.8447 - BOND = 24.0704 ANGLE = 18.1379 DIHED = 18.3821 - 1-4 NB = 15.0762 1-4 EEL = -632.9605 VDWAALS = 2835.5039 - EELEC = -21318.0546 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60464.5834 - Density = 0.9817 - DV/DL = -30.4903 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 320000 TIME(PS) = 660.000 TEMP(K) = 298.11 PRESS = 0.0 - Etot = -15515.0917 EKtot = 3524.7529 EPtot = -19039.8447 - BOND = 24.0704 ANGLE = 18.1379 DIHED = 18.3821 - 1-4 NB = 15.0762 1-4 EEL = -632.9605 VDWAALS = 2835.5039 - EELEC = -21318.0546 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60464.5834 - Density = 0.9829 - DV/DL = -30.4903 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 250.24 - SC_Etot= 5.2213 SC_EKtot= 5.2213 SC_EPtot = 0.0000 - SC_BOND= 1.8700 SC_ANGLE= 3.2284 SC_DIHED = 4.4015 - SC_14NB= 0.9310 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 321000 TIME(PS) = 662.000 TEMP(K) = 301.70 PRESS = 0.0 - Etot = -15401.0685 EKtot = 3560.9727 EPtot = -18962.0411 - BOND = 17.5875 ANGLE = 17.0187 DIHED = 16.7012 - 1-4 NB = 18.0731 1-4 EEL = -638.4780 VDWAALS = 2720.4772 - EELEC = -21113.4209 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59907.1900 - Density = 0.9909 - DV/DL = -36.8406 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 321000 TIME(PS) = 662.000 TEMP(K) = 301.46 PRESS = 0.0 - Etot = -15397.6290 EKtot = 3564.4121 EPtot = -18962.0411 - BOND = 17.5875 ANGLE = 17.0187 DIHED = 16.7012 - 1-4 NB = 18.0731 1-4 EEL = -638.4780 VDWAALS = 2720.4772 - EELEC = -21113.4209 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59907.1900 - Density = 0.9921 - DV/DL = -36.8406 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 187.36 - SC_Etot= 3.9094 SC_EKtot= 3.9094 SC_EPtot = 0.0000 - SC_BOND= 3.9858 SC_ANGLE= 1.1921 SC_DIHED = 6.6583 - SC_14NB= 0.7049 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 322000 TIME(PS) = 664.000 TEMP(K) = 290.97 PRESS = 0.0 - Etot = -15682.0730 EKtot = 3434.2866 EPtot = -19116.3596 - BOND = 16.6587 ANGLE = 24.5775 DIHED = 18.5971 - 1-4 NB = 15.0150 1-4 EEL = -640.1302 VDWAALS = 2800.1723 - EELEC = -21351.2500 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59981.5366 - Density = 0.9896 - DV/DL = -47.4077 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 322000 TIME(PS) = 664.000 TEMP(K) = 290.97 PRESS = 0.0 - Etot = -15675.9870 EKtot = 3440.3726 EPtot = -19116.3596 - BOND = 16.6587 ANGLE = 24.5775 DIHED = 18.5971 - 1-4 NB = 15.0150 1-4 EEL = -640.1302 VDWAALS = 2800.1723 - EELEC = -21351.2500 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59981.5366 - Density = 0.9909 - DV/DL = -47.4077 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 307.68 - SC_Etot= 6.4200 SC_EKtot= 6.4200 SC_EPtot = 0.0000 - SC_BOND= 3.6682 SC_ANGLE= 1.7858 SC_DIHED = 5.7524 - SC_14NB= 0.6994 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 323000 TIME(PS) = 666.000 TEMP(K) = 300.16 PRESS = 0.0 - Etot = -15486.8566 EKtot = 3542.7310 EPtot = -19029.5876 - BOND = 20.8513 ANGLE = 22.6263 DIHED = 23.9444 - 1-4 NB = 16.1283 1-4 EEL = -636.4704 VDWAALS = 2757.7432 - EELEC = -21234.4108 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60248.5868 - Density = 0.9852 - DV/DL = -34.5919 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 323000 TIME(PS) = 666.000 TEMP(K) = 300.27 PRESS = 0.0 - Etot = -15479.2492 EKtot = 3550.3384 EPtot = -19029.5876 - BOND = 20.8513 ANGLE = 22.6263 DIHED = 23.9444 - 1-4 NB = 16.1283 1-4 EEL = -636.4704 VDWAALS = 2757.7432 - EELEC = -21234.4108 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60248.5868 - Density = 0.9865 - DV/DL = -34.5919 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 375.33 - SC_Etot= 7.8315 SC_EKtot= 7.8315 SC_EPtot = 0.0000 - SC_BOND= 1.1818 SC_ANGLE= 1.7235 SC_DIHED = 4.3270 - SC_14NB= 0.6226 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 324000 TIME(PS) = 668.000 TEMP(K) = 300.92 PRESS = 0.0 - Etot = -15478.8040 EKtot = 3551.7354 EPtot = -19030.5394 - BOND = 18.4853 ANGLE = 20.0087 DIHED = 14.5829 - 1-4 NB = 13.6139 1-4 EEL = -638.8746 VDWAALS = 2694.6897 - EELEC = -21153.0453 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60513.0350 - Density = 0.9809 - DV/DL = -24.7762 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 324000 TIME(PS) = 668.000 TEMP(K) = 300.50 PRESS = 0.0 - Etot = -15477.4686 EKtot = 3553.0708 EPtot = -19030.5394 - BOND = 18.4853 ANGLE = 20.0087 DIHED = 14.5829 - 1-4 NB = 13.6139 1-4 EEL = -638.8746 VDWAALS = 2694.6897 - EELEC = -21153.0453 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60513.0350 - Density = 0.9821 - DV/DL = -24.7762 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 118.90 - SC_Etot= 2.4808 SC_EKtot= 2.4808 SC_EPtot = 0.0000 - SC_BOND= 2.1931 SC_ANGLE= 2.1124 SC_DIHED = 3.6528 - SC_14NB= 0.3670 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 325000 TIME(PS) = 670.000 TEMP(K) = 297.33 PRESS = 0.0 - Etot = -15505.6742 EKtot = 3509.3965 EPtot = -19015.0707 - BOND = 16.8308 ANGLE = 24.1987 DIHED = 18.8702 - 1-4 NB = 14.0369 1-4 EEL = -643.0093 VDWAALS = 2665.8545 - EELEC = -21111.8525 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60275.2877 - Density = 0.9848 - DV/DL = -40.2948 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 325000 TIME(PS) = 670.000 TEMP(K) = 297.46 PRESS = 0.0 - Etot = -15497.9930 EKtot = 3517.0776 EPtot = -19015.0707 - BOND = 16.8308 ANGLE = 24.1987 DIHED = 18.8702 - 1-4 NB = 14.0369 1-4 EEL = -643.0093 VDWAALS = 2665.8545 - EELEC = -21111.8525 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60275.2877 - Density = 0.9860 - DV/DL = -40.2948 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 408.66 - SC_Etot= 8.5270 SC_EKtot= 8.5270 SC_EPtot = 0.0000 - SC_BOND= 3.9176 SC_ANGLE= 1.6798 SC_DIHED = 6.1053 - SC_14NB= 0.8779 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 326000 TIME(PS) = 672.000 TEMP(K) = 305.47 PRESS = 0.0 - Etot = -15313.0916 EKtot = 3605.4331 EPtot = -18918.5247 - BOND = 21.5532 ANGLE = 20.1937 DIHED = 19.5624 - 1-4 NB = 15.5351 1-4 EEL = -637.6561 VDWAALS = 2842.8149 - EELEC = -21200.5280 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60244.3962 - Density = 0.9853 - DV/DL = -35.6659 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 326000 TIME(PS) = 672.000 TEMP(K) = 305.62 PRESS = 0.0 - Etot = -15304.9597 EKtot = 3613.5649 EPtot = -18918.5247 - BOND = 21.5532 ANGLE = 20.1937 DIHED = 19.5624 - 1-4 NB = 15.5351 1-4 EEL = -637.6561 VDWAALS = 2842.8149 - EELEC = -21200.5280 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60244.3962 - Density = 0.9865 - DV/DL = -35.6659 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 406.12 - SC_Etot= 8.4739 SC_EKtot= 8.4739 SC_EPtot = 0.0000 - SC_BOND= 0.6426 SC_ANGLE= 3.7687 SC_DIHED = 5.1678 - SC_14NB= 0.9607 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 327000 TIME(PS) = 674.000 TEMP(K) = 298.08 PRESS = 0.0 - Etot = -15442.7790 EKtot = 3518.2639 EPtot = -18961.0429 - BOND = 24.0212 ANGLE = 18.7402 DIHED = 16.2655 - 1-4 NB = 15.8744 1-4 EEL = -642.6899 VDWAALS = 2833.8427 - EELEC = -21227.0970 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60256.7118 - Density = 0.9851 - DV/DL = -50.5083 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 327000 TIME(PS) = 674.000 TEMP(K) = 297.91 PRESS = 0.0 - Etot = -15438.6384 EKtot = 3522.4045 EPtot = -18961.0429 - BOND = 24.0212 ANGLE = 18.7402 DIHED = 16.2655 - 1-4 NB = 15.8744 1-4 EEL = -642.6899 VDWAALS = 2833.8427 - EELEC = -21227.0970 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60256.7118 - Density = 0.9863 - DV/DL = -50.5083 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 218.45 - SC_Etot= 4.5580 SC_EKtot= 4.5580 SC_EPtot = 0.0000 - SC_BOND= 1.1290 SC_ANGLE= 2.6473 SC_DIHED = 5.7602 - SC_14NB= 0.8003 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 328000 TIME(PS) = 676.000 TEMP(K) = 297.69 PRESS = 0.0 - Etot = -15590.9329 EKtot = 3513.6689 EPtot = -19104.6019 - BOND = 17.9649 ANGLE = 23.5793 DIHED = 20.6221 - 1-4 NB = 13.6711 1-4 EEL = -636.2512 VDWAALS = 2787.5416 - EELEC = -21331.7296 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60033.6163 - Density = 0.9888 - DV/DL = -53.5647 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 328000 TIME(PS) = 676.000 TEMP(K) = 297.85 PRESS = 0.0 - Etot = -15582.8821 EKtot = 3521.7197 EPtot = -19104.6019 - BOND = 17.9649 ANGLE = 23.5793 DIHED = 20.6221 - 1-4 NB = 13.6711 1-4 EEL = -636.2512 VDWAALS = 2787.5416 - EELEC = -21331.7296 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60033.6163 - Density = 0.9900 - DV/DL = -53.5647 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 403.30 - SC_Etot= 8.4150 SC_EKtot= 8.4150 SC_EPtot = 0.0000 - SC_BOND= 4.3901 SC_ANGLE= 2.8369 SC_DIHED = 7.7582 - SC_14NB= 0.6891 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 329000 TIME(PS) = 678.000 TEMP(K) = 297.74 PRESS = 0.0 - Etot = -15545.0860 EKtot = 3514.2280 EPtot = -19059.3140 - BOND = 21.9242 ANGLE = 23.3056 DIHED = 22.3382 - 1-4 NB = 13.6877 1-4 EEL = -634.1461 VDWAALS = 2853.1115 - EELEC = -21359.5350 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59759.9825 - Density = 0.9933 - DV/DL = -35.1218 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 329000 TIME(PS) = 678.000 TEMP(K) = 297.59 PRESS = 0.0 - Etot = -15540.6934 EKtot = 3518.6206 EPtot = -19059.3140 - BOND = 21.9242 ANGLE = 23.3056 DIHED = 22.3382 - 1-4 NB = 13.6877 1-4 EEL = -634.1461 VDWAALS = 2853.1115 - EELEC = -21359.5350 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59759.9825 - Density = 0.9945 - DV/DL = -35.1218 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 252.56 - SC_Etot= 5.2699 SC_EKtot= 5.2699 SC_EPtot = 0.0000 - SC_BOND= 1.9331 SC_ANGLE= 3.5705 SC_DIHED = 7.4338 - SC_14NB= 1.1291 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 330000 TIME(PS) = 680.000 TEMP(K) = 294.14 PRESS = 0.0 - Etot = -15406.9300 EKtot = 3471.6733 EPtot = -18878.6033 - BOND = 23.7933 ANGLE = 26.5068 DIHED = 16.1990 - 1-4 NB = 14.1167 1-4 EEL = -640.2207 VDWAALS = 2908.7649 - EELEC = -21227.7634 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60123.7175 - Density = 0.9873 - DV/DL = -30.9737 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 330000 TIME(PS) = 680.000 TEMP(K) = 293.94 PRESS = 0.0 - Etot = -15403.1624 EKtot = 3475.4409 EPtot = -18878.6033 - BOND = 23.7933 ANGLE = 26.5068 DIHED = 16.1990 - 1-4 NB = 14.1167 1-4 EEL = -640.2207 VDWAALS = 2908.7649 - EELEC = -21227.7634 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60123.7175 - Density = 0.9885 - DV/DL = -30.9737 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 298.43 - SC_Etot= 6.2268 SC_EKtot= 6.2268 SC_EPtot = 0.0000 - SC_BOND= 3.8311 SC_ANGLE= 1.5229 SC_DIHED = 7.2851 - SC_14NB= 0.4083 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 331000 TIME(PS) = 682.000 TEMP(K) = 300.80 PRESS = 0.0 - Etot = -15479.3942 EKtot = 3550.3020 EPtot = -19029.6962 - BOND = 19.1258 ANGLE = 22.7919 DIHED = 20.4769 - 1-4 NB = 15.9150 1-4 EEL = -642.3576 VDWAALS = 2835.8938 - EELEC = -21301.5420 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59520.0138 - Density = 0.9973 - DV/DL = -40.5362 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 331000 TIME(PS) = 682.000 TEMP(K) = 300.67 PRESS = 0.0 - Etot = -15474.5822 EKtot = 3555.1140 EPtot = -19029.6962 - BOND = 19.1258 ANGLE = 22.7919 DIHED = 20.4769 - 1-4 NB = 15.9150 1-4 EEL = -642.3576 VDWAALS = 2835.8938 - EELEC = -21301.5420 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59520.0138 - Density = 0.9985 - DV/DL = -40.5362 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 238.41 - SC_Etot= 4.9745 SC_EKtot= 4.9745 SC_EPtot = 0.0000 - SC_BOND= 5.4801 SC_ANGLE= 2.6386 SC_DIHED = 10.8889 - SC_14NB= 0.3928 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 332000 TIME(PS) = 684.000 TEMP(K) = 294.99 PRESS = 0.0 - Etot = -15475.3519 EKtot = 3481.7278 EPtot = -18957.0797 - BOND = 18.7923 ANGLE = 22.2407 DIHED = 12.8264 - 1-4 NB = 15.9311 1-4 EEL = -640.2478 VDWAALS = 2773.5888 - EELEC = -21160.2112 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60503.0638 - Density = 0.9811 - DV/DL = -33.6411 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 332000 TIME(PS) = 684.000 TEMP(K) = 294.92 PRESS = 0.0 - Etot = -15469.9820 EKtot = 3487.0977 EPtot = -18957.0797 - BOND = 18.7923 ANGLE = 22.2407 DIHED = 12.8264 - 1-4 NB = 15.9311 1-4 EEL = -640.2478 VDWAALS = 2773.5888 - EELEC = -21160.2112 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60503.0638 - Density = 0.9823 - DV/DL = -33.6411 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 288.74 - SC_Etot= 6.0247 SC_EKtot= 6.0247 SC_EPtot = 0.0000 - SC_BOND= 0.6898 SC_ANGLE= 0.8149 SC_DIHED = 6.8528 - SC_14NB= 0.3440 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 333000 TIME(PS) = 686.000 TEMP(K) = 296.42 PRESS = 0.0 - Etot = -15483.8815 EKtot = 3498.6528 EPtot = -18982.5343 - BOND = 29.0880 ANGLE = 21.0053 DIHED = 17.5154 - 1-4 NB = 16.6312 1-4 EEL = -641.7660 VDWAALS = 2810.4073 - EELEC = -21235.4156 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60470.2150 - Density = 0.9816 - DV/DL = -35.6704 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 333000 TIME(PS) = 686.000 TEMP(K) = 296.27 PRESS = 0.0 - Etot = -15479.5558 EKtot = 3502.9785 EPtot = -18982.5343 - BOND = 29.0880 ANGLE = 21.0053 DIHED = 17.5154 - 1-4 NB = 16.6312 1-4 EEL = -641.7660 VDWAALS = 2810.4073 - EELEC = -21235.4156 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60470.2150 - Density = 0.9828 - DV/DL = -35.6704 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 250.32 - SC_Etot= 5.2230 SC_EKtot= 5.2230 SC_EPtot = 0.0000 - SC_BOND= 0.6029 SC_ANGLE= 7.5516 SC_DIHED = 5.8455 - SC_14NB= 0.4893 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 334000 TIME(PS) = 688.000 TEMP(K) = 298.89 PRESS = 0.0 - Etot = -15375.1383 EKtot = 3527.7803 EPtot = -18902.9185 - BOND = 23.1275 ANGLE = 22.8809 DIHED = 18.2341 - 1-4 NB = 15.0565 1-4 EEL = -644.4642 VDWAALS = 2682.6582 - EELEC = -21020.4116 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60247.1537 - Density = 0.9853 - DV/DL = -47.9732 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 334000 TIME(PS) = 688.000 TEMP(K) = 298.66 PRESS = 0.0 - Etot = -15371.5987 EKtot = 3531.3198 EPtot = -18902.9185 - BOND = 23.1275 ANGLE = 22.8809 DIHED = 18.2341 - 1-4 NB = 15.0565 1-4 EEL = -644.4642 VDWAALS = 2682.6582 - EELEC = -21020.4116 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60247.1537 - Density = 0.9865 - DV/DL = -47.9732 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 227.13 - SC_Etot= 4.7392 SC_EKtot= 4.7392 SC_EPtot = 0.0000 - SC_BOND= 3.0620 SC_ANGLE= 2.8715 SC_DIHED = 9.9970 - SC_14NB= 0.6431 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 335000 TIME(PS) = 690.000 TEMP(K) = 302.55 PRESS = 0.0 - Etot = -15454.6587 EKtot = 3570.9683 EPtot = -19025.6270 - BOND = 24.8388 ANGLE = 19.8121 DIHED = 14.0037 - 1-4 NB = 15.0860 1-4 EEL = -640.6918 VDWAALS = 2739.2335 - EELEC = -21197.9093 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60770.3796 - Density = 0.9768 - DV/DL = -33.7629 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 335000 TIME(PS) = 690.000 TEMP(K) = 302.53 PRESS = 0.0 - Etot = -15448.6187 EKtot = 3577.0083 EPtot = -19025.6270 - BOND = 24.8388 ANGLE = 19.8121 DIHED = 14.0037 - 1-4 NB = 15.0860 1-4 EEL = -640.6918 VDWAALS = 2739.2335 - EELEC = -21197.9093 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60770.3796 - Density = 0.9780 - DV/DL = -33.7629 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 335.48 - SC_Etot= 6.9999 SC_EKtot= 6.9999 SC_EPtot = 0.0000 - SC_BOND= 1.5680 SC_ANGLE= 2.2660 SC_DIHED = 8.4195 - SC_14NB= 0.5732 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 336000 TIME(PS) = 692.000 TEMP(K) = 304.31 PRESS = 0.0 - Etot = -15356.6507 EKtot = 3591.7512 EPtot = -18948.4019 - BOND = 19.3938 ANGLE = 21.8240 DIHED = 16.0754 - 1-4 NB = 14.6489 1-4 EEL = -641.2841 VDWAALS = 2744.0208 - EELEC = -21123.0807 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60555.3330 - Density = 0.9803 - DV/DL = -43.7940 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 336000 TIME(PS) = 692.000 TEMP(K) = 304.11 PRESS = 0.0 - Etot = -15352.6614 EKtot = 3595.7405 EPtot = -18948.4019 - BOND = 19.3938 ANGLE = 21.8240 DIHED = 16.0754 - 1-4 NB = 14.6489 1-4 EEL = -641.2841 VDWAALS = 2744.0208 - EELEC = -21123.0807 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60555.3330 - Density = 0.9815 - DV/DL = -43.7940 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 246.36 - SC_Etot= 5.1404 SC_EKtot= 5.1404 SC_EPtot = 0.0000 - SC_BOND= 0.7765 SC_ANGLE= 2.8852 SC_DIHED = 9.1186 - SC_14NB= 0.5008 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 337000 TIME(PS) = 694.000 TEMP(K) = 302.82 PRESS = 0.0 - Etot = -15455.4742 EKtot = 3574.1299 EPtot = -19029.6041 - BOND = 22.9752 ANGLE = 13.1020 DIHED = 17.0401 - 1-4 NB = 17.6857 1-4 EEL = -644.7887 VDWAALS = 2813.6148 - EELEC = -21269.2332 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60027.7774 - Density = 0.9889 - DV/DL = -44.2993 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 337000 TIME(PS) = 694.000 TEMP(K) = 302.63 PRESS = 0.0 - Etot = -15451.3849 EKtot = 3578.2192 EPtot = -19029.6041 - BOND = 22.9752 ANGLE = 13.1020 DIHED = 17.0401 - 1-4 NB = 17.6857 1-4 EEL = -644.7887 VDWAALS = 2813.6148 - EELEC = -21269.2332 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60027.7774 - Density = 0.9901 - DV/DL = -44.2993 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 245.86 - SC_Etot= 5.1300 SC_EKtot= 5.1300 SC_EPtot = 0.0000 - SC_BOND= 2.1244 SC_ANGLE= 1.4615 SC_DIHED = 7.6070 - SC_14NB= 0.6960 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 338000 TIME(PS) = 696.000 TEMP(K) = 299.34 PRESS = 0.0 - Etot = -15465.5609 EKtot = 3533.1353 EPtot = -18998.6961 - BOND = 29.0347 ANGLE = 21.2632 DIHED = 16.1580 - 1-4 NB = 14.1120 1-4 EEL = -634.4765 VDWAALS = 2827.0750 - EELEC = -21271.8624 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60208.7708 - Density = 0.9859 - DV/DL = -24.7866 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 338000 TIME(PS) = 696.000 TEMP(K) = 299.38 PRESS = 0.0 - Etot = -15458.8841 EKtot = 3539.8120 EPtot = -18998.6961 - BOND = 29.0347 ANGLE = 21.2632 DIHED = 16.1580 - 1-4 NB = 14.1120 1-4 EEL = -634.4765 VDWAALS = 2827.0750 - EELEC = -21271.8624 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60208.7708 - Density = 0.9871 - DV/DL = -24.7866 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 332.40 - SC_Etot= 6.9356 SC_EKtot= 6.9356 SC_EPtot = 0.0000 - SC_BOND= 2.8688 SC_ANGLE= 4.4588 SC_DIHED = 6.8917 - SC_14NB= 0.8381 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 339000 TIME(PS) = 698.000 TEMP(K) = 293.59 PRESS = 0.0 - Etot = -15629.3410 EKtot = 3465.2122 EPtot = -19094.5531 - BOND = 19.2262 ANGLE = 20.5399 DIHED = 19.3954 - 1-4 NB = 16.4547 1-4 EEL = -638.5460 VDWAALS = 2837.7517 - EELEC = -21369.3750 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59702.4944 - Density = 0.9943 - DV/DL = -36.7621 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 339000 TIME(PS) = 698.000 TEMP(K) = 293.49 PRESS = 0.0 - Etot = -15624.4211 EKtot = 3470.1321 EPtot = -19094.5531 - BOND = 19.2262 ANGLE = 20.5399 DIHED = 19.3954 - 1-4 NB = 16.4547 1-4 EEL = -638.5460 VDWAALS = 2837.7517 - EELEC = -21369.3750 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59702.4944 - Density = 0.9955 - DV/DL = -36.7621 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 264.82 - SC_Etot= 5.5256 SC_EKtot= 5.5256 SC_EPtot = 0.0000 - SC_BOND= 4.4846 SC_ANGLE= 1.3336 SC_DIHED = 8.7681 - SC_14NB= 0.6431 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 340000 TIME(PS) = 700.000 TEMP(K) = 290.30 PRESS = 0.0 - Etot = -15608.6324 EKtot = 3426.4033 EPtot = -19035.0357 - BOND = 17.6531 ANGLE = 31.0104 DIHED = 16.5729 - 1-4 NB = 13.0057 1-4 EEL = -634.3161 VDWAALS = 2805.4158 - EELEC = -21284.3775 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60056.4267 - Density = 0.9884 - DV/DL = -31.0577 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 340000 TIME(PS) = 700.000 TEMP(K) = 290.11 PRESS = 0.0 - Etot = -15604.8375 EKtot = 3430.1982 EPtot = -19035.0357 - BOND = 17.6531 ANGLE = 31.0104 DIHED = 16.5729 - 1-4 NB = 13.0057 1-4 EEL = -634.3161 VDWAALS = 2805.4158 - EELEC = -21284.3775 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60056.4267 - Density = 0.9896 - DV/DL = -31.0577 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 244.67 - SC_Etot= 5.1052 SC_EKtot= 5.1052 SC_EPtot = 0.0000 - SC_BOND= 2.6932 SC_ANGLE= 2.9026 SC_DIHED = 4.4359 - SC_14NB= 0.5182 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 341000 TIME(PS) = 702.000 TEMP(K) = 305.08 PRESS = 0.0 - Etot = -15539.1127 EKtot = 3600.8391 EPtot = -19139.9518 - BOND = 13.7283 ANGLE = 19.8940 DIHED = 19.0998 - 1-4 NB = 12.6525 1-4 EEL = -631.2502 VDWAALS = 2924.7863 - EELEC = -21498.8625 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59808.2302 - Density = 0.9925 - DV/DL = -42.6092 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 341000 TIME(PS) = 702.000 TEMP(K) = 305.13 PRESS = 0.0 - Etot = -15532.1503 EKtot = 3607.8015 EPtot = -19139.9518 - BOND = 13.7283 ANGLE = 19.8940 DIHED = 19.0998 - 1-4 NB = 12.6525 1-4 EEL = -631.2502 VDWAALS = 2924.7863 - EELEC = -21498.8625 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59808.2302 - Density = 0.9937 - DV/DL = -42.6092 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 336.33 - SC_Etot= 7.0178 SC_EKtot= 7.0178 SC_EPtot = 0.0000 - SC_BOND= 2.2982 SC_ANGLE= 3.3413 SC_DIHED = 4.8402 - SC_14NB= 0.4475 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 342000 TIME(PS) = 704.000 TEMP(K) = 298.64 PRESS = 0.0 - Etot = -15523.4725 EKtot = 3524.8411 EPtot = -19048.3136 - BOND = 20.5448 ANGLE = 25.6862 DIHED = 15.8355 - 1-4 NB = 14.5296 1-4 EEL = -643.6598 VDWAALS = 2771.4356 - EELEC = -21252.6855 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60389.1788 - Density = 0.9830 - DV/DL = -41.1864 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 342000 TIME(PS) = 704.000 TEMP(K) = 298.36 PRESS = 0.0 - Etot = -15520.5116 EKtot = 3527.8020 EPtot = -19048.3136 - BOND = 20.5448 ANGLE = 25.6862 DIHED = 15.8355 - 1-4 NB = 14.5296 1-4 EEL = -643.6598 VDWAALS = 2771.4356 - EELEC = -21252.6855 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60389.1788 - Density = 0.9842 - DV/DL = -41.1864 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 147.43 - SC_Etot= 3.0762 SC_EKtot= 3.0762 SC_EPtot = 0.0000 - SC_BOND= 3.2733 SC_ANGLE= 3.0767 SC_DIHED = 5.5713 - SC_14NB= 0.4982 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 343000 TIME(PS) = 706.000 TEMP(K) = 298.27 PRESS = 0.0 - Etot = -15459.9580 EKtot = 3520.4014 EPtot = -18980.3593 - BOND = 21.5776 ANGLE = 20.7400 DIHED = 18.7563 - 1-4 NB = 13.5400 1-4 EEL = -633.1615 VDWAALS = 2793.8418 - EELEC = -21215.6536 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60015.0654 - Density = 0.9891 - DV/DL = -32.5726 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 343000 TIME(PS) = 706.000 TEMP(K) = 298.25 PRESS = 0.0 - Etot = -15453.9306 EKtot = 3526.4287 EPtot = -18980.3593 - BOND = 21.5776 ANGLE = 20.7400 DIHED = 18.7563 - 1-4 NB = 13.5400 1-4 EEL = -633.1615 VDWAALS = 2793.8418 - EELEC = -21215.6536 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60015.0654 - Density = 0.9903 - DV/DL = -32.5726 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 295.15 - SC_Etot= 6.1585 SC_EKtot= 6.1585 SC_EPtot = 0.0000 - SC_BOND= 0.9246 SC_ANGLE= 5.1617 SC_DIHED = 6.5211 - SC_14NB= 0.1971 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 344000 TIME(PS) = 708.000 TEMP(K) = 298.20 PRESS = 0.0 - Etot = -15491.5931 EKtot = 3519.6033 EPtot = -19011.1963 - BOND = 17.6579 ANGLE = 17.0560 DIHED = 15.6700 - 1-4 NB = 18.7016 1-4 EEL = -643.4502 VDWAALS = 2796.9787 - EELEC = -21233.8103 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60145.5614 - Density = 0.9869 - DV/DL = -42.3183 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 344000 TIME(PS) = 708.000 TEMP(K) = 298.22 PRESS = 0.0 - Etot = -15485.0848 EKtot = 3526.1116 EPtot = -19011.1963 - BOND = 17.6579 ANGLE = 17.0560 DIHED = 15.6700 - 1-4 NB = 18.7016 1-4 EEL = -643.4502 VDWAALS = 2796.9787 - EELEC = -21233.8103 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60145.5614 - Density = 0.9881 - DV/DL = -42.3183 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 322.47 - SC_Etot= 6.7284 SC_EKtot= 6.7284 SC_EPtot = 0.0000 - SC_BOND= 0.7739 SC_ANGLE= 4.7646 SC_DIHED = 4.8755 - SC_14NB= 0.8537 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 345000 TIME(PS) = 710.000 TEMP(K) = 296.69 PRESS = 0.0 - Etot = -15634.3514 EKtot = 3501.8262 EPtot = -19136.1776 - BOND = 18.9365 ANGLE = 21.4847 DIHED = 25.8440 - 1-4 NB = 16.3223 1-4 EEL = -647.8486 VDWAALS = 2860.7612 - EELEC = -21431.6778 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59559.5426 - Density = 0.9966 - DV/DL = -41.3120 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 345000 TIME(PS) = 710.000 TEMP(K) = 296.86 PRESS = 0.0 - Etot = -15626.1424 EKtot = 3510.0352 EPtot = -19136.1776 - BOND = 18.9365 ANGLE = 21.4847 DIHED = 25.8440 - 1-4 NB = 16.3223 1-4 EEL = -647.8486 VDWAALS = 2860.7612 - EELEC = -21431.6778 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59559.5426 - Density = 0.9979 - DV/DL = -41.3120 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 417.98 - SC_Etot= 8.7213 SC_EKtot= 8.7213 SC_EPtot = 0.0000 - SC_BOND= 3.3685 SC_ANGLE= 4.6472 SC_DIHED = 4.2182 - SC_14NB= 0.5636 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 346000 TIME(PS) = 712.000 TEMP(K) = 296.49 PRESS = 0.0 - Etot = -15567.1102 EKtot = 3499.4248 EPtot = -19066.5350 - BOND = 16.2725 ANGLE = 17.7739 DIHED = 15.1576 - 1-4 NB = 15.9115 1-4 EEL = -636.4797 VDWAALS = 2812.3555 - EELEC = -21307.5263 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59701.6034 - Density = 0.9943 - DV/DL = -33.0116 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 346000 TIME(PS) = 712.000 TEMP(K) = 296.45 PRESS = 0.0 - Etot = -15561.3451 EKtot = 3505.1899 EPtot = -19066.5350 - BOND = 16.2725 ANGLE = 17.7739 DIHED = 15.1576 - 1-4 NB = 15.9115 1-4 EEL = -636.4797 VDWAALS = 2812.3555 - EELEC = -21307.5263 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59701.6034 - Density = 0.9955 - DV/DL = -33.0116 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 327.89 - SC_Etot= 6.8416 SC_EKtot= 6.8416 SC_EPtot = 0.0000 - SC_BOND= 3.3004 SC_ANGLE= 2.9814 SC_DIHED = 4.0597 - SC_14NB= 0.9050 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 347000 TIME(PS) = 714.000 TEMP(K) = 297.58 PRESS = 0.0 - Etot = -15658.7841 EKtot = 3512.3179 EPtot = -19171.1019 - BOND = 16.1743 ANGLE = 13.8197 DIHED = 19.3656 - 1-4 NB = 15.1719 1-4 EEL = -637.4376 VDWAALS = 2863.9757 - EELEC = -21462.1716 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59829.8015 - Density = 0.9921 - DV/DL = -40.8658 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 347000 TIME(PS) = 714.000 TEMP(K) = 297.33 PRESS = 0.0 - Etot = -15655.5180 EKtot = 3515.5840 EPtot = -19171.1019 - BOND = 16.1743 ANGLE = 13.8197 DIHED = 19.3656 - 1-4 NB = 15.1719 1-4 EEL = -637.4376 VDWAALS = 2863.9757 - EELEC = -21462.1716 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59829.8015 - Density = 0.9934 - DV/DL = -40.8658 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 196.38 - SC_Etot= 4.0975 SC_EKtot= 4.0975 SC_EPtot = 0.0000 - SC_BOND= 5.7098 SC_ANGLE= 4.3112 SC_DIHED = 4.1785 - SC_14NB= 0.8396 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 348000 TIME(PS) = 716.000 TEMP(K) = 294.13 PRESS = 0.0 - Etot = -15530.9942 EKtot = 3471.5977 EPtot = -19002.5918 - BOND = 16.5559 ANGLE = 24.3139 DIHED = 22.7205 - 1-4 NB = 18.1266 1-4 EEL = -644.4896 VDWAALS = 2845.1727 - EELEC = -21284.9919 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60179.4101 - Density = 0.9864 - DV/DL = -44.9201 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 348000 TIME(PS) = 716.000 TEMP(K) = 294.04 PRESS = 0.0 - Etot = -15525.8880 EKtot = 3476.7039 EPtot = -19002.5918 - BOND = 16.5559 ANGLE = 24.3139 DIHED = 22.7205 - 1-4 NB = 18.1266 1-4 EEL = -644.4896 VDWAALS = 2845.1727 - EELEC = -21284.9919 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60179.4101 - Density = 0.9876 - DV/DL = -44.9201 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 261.09 - SC_Etot= 5.4478 SC_EKtot= 5.4478 SC_EPtot = 0.0000 - SC_BOND= 2.5330 SC_ANGLE= 2.3056 SC_DIHED = 6.4638 - SC_14NB= 0.6392 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 349000 TIME(PS) = 718.000 TEMP(K) = 307.59 PRESS = 0.0 - Etot = -15378.5607 EKtot = 3630.5186 EPtot = -19009.0792 - BOND = 25.6677 ANGLE = 18.2112 DIHED = 23.7124 - 1-4 NB = 13.3780 1-4 EEL = -639.7291 VDWAALS = 2696.6589 - EELEC = -21146.9783 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60493.6517 - Density = 0.9813 - DV/DL = -34.8770 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 349000 TIME(PS) = 718.000 TEMP(K) = 307.29 PRESS = 0.0 - Etot = -15375.7277 EKtot = 3633.3516 EPtot = -19009.0792 - BOND = 25.6677 ANGLE = 18.2112 DIHED = 23.7124 - 1-4 NB = 13.3780 1-4 EEL = -639.7291 VDWAALS = 2696.6589 - EELEC = -21146.9783 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60493.6517 - Density = 0.9825 - DV/DL = -34.8770 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 195.68 - SC_Etot= 4.0831 SC_EKtot= 4.0831 SC_EPtot = 0.0000 - SC_BOND= 1.3198 SC_ANGLE= 4.4476 SC_DIHED = 7.1112 - SC_14NB= 0.8459 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 302.23 PRESS = 0.0 - Etot = -15484.2602 EKtot = 3567.1775 EPtot = -19051.4376 - BOND = 15.5428 ANGLE = 19.6382 DIHED = 18.1843 - 1-4 NB = 16.4883 1-4 EEL = -642.1425 VDWAALS = 2849.2715 - EELEC = -21328.4202 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60028.2826 - Density = 0.9889 - DV/DL = -42.6470 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 302.16 PRESS = 0.0 - Etot = -15478.7382 EKtot = 3572.6995 EPtot = -19051.4376 - BOND = 15.5428 ANGLE = 19.6382 DIHED = 18.1843 - 1-4 NB = 16.4883 1-4 EEL = -642.1425 VDWAALS = 2849.2715 - EELEC = -21328.4202 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60028.2826 - Density = 0.9901 - DV/DL = -42.6470 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 305.74 - SC_Etot= 6.3794 SC_EKtot= 6.3794 SC_EPtot = 0.0000 - SC_BOND= 2.0613 SC_ANGLE= 6.6362 SC_DIHED = 4.3401 - SC_14NB= 0.8810 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 298.75 PRESS = 0.0 - Etot = -15494.5536 EKtot = 3526.0778 EPtot = -19020.6314 - BOND = 20.4218 ANGLE = 20.7060 DIHED = 17.7779 - 1-4 NB = 14.9842 1-4 EEL = -639.5499 VDWAALS = 2779.6318 - EELEC = -21234.6032 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60107.2849 - Density = 0.9876 - DV/DL = -36.7149 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 4.03 PRESS = 0.0 - Etot = 87.0527 EKtot = 47.5105 EPtot = 69.7215 - BOND = 3.7875 ANGLE = 3.6008 DIHED = 3.5009 - 1-4 NB = 1.4297 1-4 EEL = 4.2735 VDWAALS = 71.2378 - EELEC = 115.0800 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 363.7821 - Density = 0.0060 - DV/DL = 7.5429 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 298.67 PRESS = 0.0 - Etot = -15489.2523 EKtot = 3531.3791 EPtot = -19020.6314 - BOND = 20.4218 ANGLE = 20.7060 DIHED = 17.7779 - 1-4 NB = 14.9842 1-4 EEL = -639.5499 VDWAALS = 2779.6318 - EELEC = -21234.6032 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60107.2849 - Density = 0.9888 - DV/DL = -36.7149 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 289.54 - SC_Etot= 18.0872 SC_EKtot= 6.0415 SC_EPtot = 12.0457 - SC_BOND= 2.6251 SC_ANGLE= 3.3044 SC_DIHED = 5.6119 - SC_14NB= 0.6264 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 4.02 PRESS = 0.0 - Etot = 86.9503 EKtot = 47.4937 EPtot = 69.7215 - BOND = 3.7875 ANGLE = 3.6008 DIHED = 3.5009 - 1-4 NB = 1.4297 1-4 EEL = 4.2735 VDWAALS = 71.2378 - EELEC = 115.0800 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 363.7821 - Density = 0.0060 - DV/DL = 7.5429 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 88.97 - SC_Etot= 3.2733 SC_EKtot= 1.8565 SC_EPtot = 2.6908 - SC_BOND= 1.4023 SC_ANGLE= 1.4384 SC_DIHED = 1.6482 - SC_14NB= 0.2888 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 4.02 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -36.3498 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3356 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -36.3498 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 351000 TIME(PS) = 722.000 TEMP(K) = 301.39 PRESS = 0.0 - Etot = -15426.4217 EKtot = 3557.2903 EPtot = -18983.7120 - BOND = 22.0767 ANGLE = 22.1103 DIHED = 18.6801 - 1-4 NB = 14.5484 1-4 EEL = -632.7664 VDWAALS = 2796.0690 - EELEC = -21224.4301 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59929.0812 - Density = 0.9905 - DV/DL = -40.9203 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 351000 TIME(PS) = 722.000 TEMP(K) = 301.40 PRESS = 0.0 - Etot = -15420.0799 EKtot = 3563.6321 EPtot = -18983.7120 - BOND = 22.0767 ANGLE = 22.1103 DIHED = 18.6801 - 1-4 NB = 14.5484 1-4 EEL = -632.7664 VDWAALS = 2796.0690 - EELEC = -21224.4301 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59929.0812 - Density = 0.9917 - DV/DL = -40.9203 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 312.77 - SC_Etot= 6.5260 SC_EKtot= 6.5260 SC_EPtot = 0.0000 - SC_BOND= 3.3217 SC_ANGLE= 5.5447 SC_DIHED = 7.5190 - SC_14NB= 0.5750 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 352000 TIME(PS) = 724.000 TEMP(K) = 298.80 PRESS = 0.0 - Etot = -15541.5185 EKtot = 3526.6987 EPtot = -19068.2172 - BOND = 28.0841 ANGLE = 21.6661 DIHED = 15.7019 - 1-4 NB = 14.3547 1-4 EEL = -641.1158 VDWAALS = 2882.7098 - EELEC = -21389.6179 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59699.8868 - Density = 0.9943 - DV/DL = -39.7355 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 352000 TIME(PS) = 724.000 TEMP(K) = 298.77 PRESS = 0.0 - Etot = -15535.6059 EKtot = 3532.6113 EPtot = -19068.2172 - BOND = 28.0841 ANGLE = 21.6661 DIHED = 15.7019 - 1-4 NB = 14.3547 1-4 EEL = -641.1158 VDWAALS = 2882.7098 - EELEC = -21389.6179 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59699.8868 - Density = 0.9955 - DV/DL = -39.7355 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 312.77 - SC_Etot= 6.5260 SC_EKtot= 6.5260 SC_EPtot = 0.0000 - SC_BOND= 3.7928 SC_ANGLE= 4.2572 SC_DIHED = 3.7661 - SC_14NB= 0.3591 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 353000 TIME(PS) = 726.000 TEMP(K) = 305.42 PRESS = 0.0 - Etot = -15365.5914 EKtot = 3604.8342 EPtot = -18970.4256 - BOND = 23.3279 ANGLE = 23.6787 DIHED = 16.9421 - 1-4 NB = 13.3483 1-4 EEL = -638.6278 VDWAALS = 2919.2999 - EELEC = -21328.3949 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59744.2585 - Density = 0.9936 - DV/DL = -31.6011 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 353000 TIME(PS) = 726.000 TEMP(K) = 305.35 PRESS = 0.0 - Etot = -15359.9767 EKtot = 3610.4490 EPtot = -18970.4256 - BOND = 23.3279 ANGLE = 23.6787 DIHED = 16.9421 - 1-4 NB = 13.3483 1-4 EEL = -638.6278 VDWAALS = 2919.2999 - EELEC = -21328.3949 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59744.2585 - Density = 0.9948 - DV/DL = -31.6011 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 304.62 - SC_Etot= 6.3560 SC_EKtot= 6.3560 SC_EPtot = 0.0000 - SC_BOND= 1.6243 SC_ANGLE= 0.9721 SC_DIHED = 5.5587 - SC_14NB= 0.3035 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 354000 TIME(PS) = 728.000 TEMP(K) = 298.16 PRESS = 0.0 - Etot = -15543.2093 EKtot = 3519.1772 EPtot = -19062.3866 - BOND = 15.8267 ANGLE = 21.0420 DIHED = 14.0336 - 1-4 NB = 16.9127 1-4 EEL = -641.9303 VDWAALS = 2684.9388 - EELEC = -21173.2102 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59979.0628 - Density = 0.9897 - DV/DL = -46.6113 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 354000 TIME(PS) = 728.000 TEMP(K) = 298.56 PRESS = 0.0 - Etot = -15532.2938 EKtot = 3530.0928 EPtot = -19062.3866 - BOND = 15.8267 ANGLE = 21.0420 DIHED = 14.0336 - 1-4 NB = 16.9127 1-4 EEL = -641.9303 VDWAALS = 2684.9388 - EELEC = -21173.2102 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59979.0628 - Density = 0.9909 - DV/DL = -46.6113 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 657.53 - SC_Etot= 13.7198 SC_EKtot= 13.7198 SC_EPtot = 0.0000 - SC_BOND= 0.7491 SC_ANGLE= 4.3914 SC_DIHED = 7.7193 - SC_14NB= 1.1139 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 355000 TIME(PS) = 730.000 TEMP(K) = 306.24 PRESS = 0.0 - Etot = -15454.0657 EKtot = 3614.5520 EPtot = -19068.6177 - BOND = 25.1716 ANGLE = 14.2453 DIHED = 19.5333 - 1-4 NB = 17.2102 1-4 EEL = -649.2203 VDWAALS = 2852.9476 - EELEC = -21348.5054 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60194.7505 - Density = 0.9861 - DV/DL = -33.7594 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 355000 TIME(PS) = 730.000 TEMP(K) = 306.23 PRESS = 0.0 - Etot = -15447.7874 EKtot = 3620.8303 EPtot = -19068.6177 - BOND = 25.1716 ANGLE = 14.2453 DIHED = 19.5333 - 1-4 NB = 17.2102 1-4 EEL = -649.2203 VDWAALS = 2852.9476 - EELEC = -21348.5054 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60194.7505 - Density = 0.9873 - DV/DL = -33.7594 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 312.74 - SC_Etot= 6.5255 SC_EKtot= 6.5255 SC_EPtot = 0.0000 - SC_BOND= 1.3234 SC_ANGLE= 2.1148 SC_DIHED = 4.8609 - SC_14NB= 0.6122 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 356000 TIME(PS) = 732.000 TEMP(K) = 294.69 PRESS = 0.0 - Etot = -15481.9182 EKtot = 3478.1758 EPtot = -18960.0940 - BOND = 24.6429 ANGLE = 22.8837 DIHED = 19.8624 - 1-4 NB = 13.9491 1-4 EEL = -634.7185 VDWAALS = 2804.2602 - EELEC = -21210.9738 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60414.8826 - Density = 0.9825 - DV/DL = -27.6260 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 356000 TIME(PS) = 732.000 TEMP(K) = 294.79 PRESS = 0.0 - Etot = -15474.6126 EKtot = 3485.4814 EPtot = -18960.0940 - BOND = 24.6429 ANGLE = 22.8837 DIHED = 19.8624 - 1-4 NB = 13.9491 1-4 EEL = -634.7185 VDWAALS = 2804.2602 - EELEC = -21210.9738 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60414.8826 - Density = 0.9837 - DV/DL = -27.6260 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 399.31 - SC_Etot= 8.3318 SC_EKtot= 8.3318 SC_EPtot = 0.0000 - SC_BOND= 2.3701 SC_ANGLE= 0.6411 SC_DIHED = 7.5213 - SC_14NB= 0.4011 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 357000 TIME(PS) = 734.000 TEMP(K) = 292.92 PRESS = 0.0 - Etot = -15635.1333 EKtot = 3457.3477 EPtot = -19092.4810 - BOND = 25.1650 ANGLE = 20.0104 DIHED = 17.1566 - 1-4 NB = 17.3230 1-4 EEL = -643.6973 VDWAALS = 2780.4408 - EELEC = -21308.8795 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59612.6604 - Density = 0.9958 - DV/DL = -41.3497 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 357000 TIME(PS) = 734.000 TEMP(K) = 292.71 PRESS = 0.0 - Etot = -15631.5703 EKtot = 3460.9106 EPtot = -19092.4810 - BOND = 25.1650 ANGLE = 20.0104 DIHED = 17.1566 - 1-4 NB = 17.3230 1-4 EEL = -643.6973 VDWAALS = 2780.4408 - EELEC = -21308.8795 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59612.6604 - Density = 0.9970 - DV/DL = -41.3497 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 229.23 - SC_Etot= 4.7830 SC_EKtot= 4.7830 SC_EPtot = 0.0000 - SC_BOND= 3.5761 SC_ANGLE= 1.8645 SC_DIHED = 7.5198 - SC_14NB= 0.6746 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 358000 TIME(PS) = 736.000 TEMP(K) = 288.75 PRESS = 0.0 - Etot = -15550.4749 EKtot = 3408.1406 EPtot = -18958.6155 - BOND = 17.2229 ANGLE = 19.6453 DIHED = 18.7014 - 1-4 NB = 15.2183 1-4 EEL = -642.1323 VDWAALS = 2680.6498 - EELEC = -21067.9209 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60084.5415 - Density = 0.9879 - DV/DL = -38.6510 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 358000 TIME(PS) = 736.000 TEMP(K) = 288.56 PRESS = 0.0 - Etot = -15546.7429 EKtot = 3411.8726 EPtot = -18958.6155 - BOND = 17.2229 ANGLE = 19.6453 DIHED = 18.7014 - 1-4 NB = 15.2183 1-4 EEL = -642.1323 VDWAALS = 2680.6498 - EELEC = -21067.9209 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60084.5415 - Density = 0.9892 - DV/DL = -38.6510 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 243.17 - SC_Etot= 5.0739 SC_EKtot= 5.0739 SC_EPtot = 0.0000 - SC_BOND= 2.6716 SC_ANGLE= 3.0296 SC_DIHED = 6.1952 - SC_14NB= 0.3620 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 359000 TIME(PS) = 738.000 TEMP(K) = 300.83 PRESS = 0.0 - Etot = -15393.1743 EKtot = 3550.6802 EPtot = -18943.8545 - BOND = 13.7746 ANGLE = 12.2221 DIHED = 19.7394 - 1-4 NB = 17.5480 1-4 EEL = -642.2063 VDWAALS = 2831.6535 - EELEC = -21196.5858 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59803.2528 - Density = 0.9926 - DV/DL = -43.2619 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 359000 TIME(PS) = 738.000 TEMP(K) = 300.72 PRESS = 0.0 - Etot = -15388.2017 EKtot = 3555.6528 EPtot = -18943.8545 - BOND = 13.7746 ANGLE = 12.2221 DIHED = 19.7394 - 1-4 NB = 17.5480 1-4 EEL = -642.2063 VDWAALS = 2831.6535 - EELEC = -21196.5858 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59803.2528 - Density = 0.9938 - DV/DL = -43.2619 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 260.91 - SC_Etot= 5.4440 SC_EKtot= 5.4440 SC_EPtot = 0.0000 - SC_BOND= 3.5140 SC_ANGLE= 2.0386 SC_DIHED = 5.6956 - SC_14NB= 0.5898 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 360000 TIME(PS) = 740.000 TEMP(K) = 299.00 PRESS = 0.0 - Etot = -15425.1535 EKtot = 3529.0261 EPtot = -18954.1796 - BOND = 26.4194 ANGLE = 20.7766 DIHED = 23.9466 - 1-4 NB = 14.7207 1-4 EEL = -644.1296 VDWAALS = 2686.8932 - EELEC = -21082.8064 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60036.6581 - Density = 0.9887 - DV/DL = -37.7399 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 360000 TIME(PS) = 740.000 TEMP(K) = 298.80 PRESS = 0.0 - Etot = -15421.2296 EKtot = 3532.9500 EPtot = -18954.1796 - BOND = 26.4194 ANGLE = 20.7766 DIHED = 23.9466 - 1-4 NB = 14.7207 1-4 EEL = -644.1296 VDWAALS = 2686.8932 - EELEC = -21082.8064 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60036.6581 - Density = 0.9899 - DV/DL = -37.7399 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 244.42 - SC_Etot= 5.1000 SC_EKtot= 5.1000 SC_EPtot = 0.0000 - SC_BOND= 2.0651 SC_ANGLE= 5.6706 SC_DIHED = 4.3498 - SC_14NB= 0.5374 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 361000 TIME(PS) = 742.000 TEMP(K) = 301.27 PRESS = 0.0 - Etot = -15500.0761 EKtot = 3555.8127 EPtot = -19055.8888 - BOND = 21.5187 ANGLE = 19.3794 DIHED = 19.2195 - 1-4 NB = 14.7333 1-4 EEL = -643.0220 VDWAALS = 2722.5578 - EELEC = -21210.2755 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60267.5326 - Density = 0.9849 - DV/DL = -36.5065 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 361000 TIME(PS) = 742.000 TEMP(K) = 301.09 PRESS = 0.0 - Etot = -15495.9040 EKtot = 3559.9849 EPtot = -19055.8888 - BOND = 21.5187 ANGLE = 19.3794 DIHED = 19.2195 - 1-4 NB = 14.7333 1-4 EEL = -643.0220 VDWAALS = 2722.5578 - EELEC = -21210.2755 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60267.5326 - Density = 0.9861 - DV/DL = -36.5065 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 280.19 - SC_Etot= 5.8464 SC_EKtot= 5.8464 SC_EPtot = 0.0000 - SC_BOND= 2.1401 SC_ANGLE= 5.1864 SC_DIHED = 6.1833 - SC_14NB= 1.2318 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 362000 TIME(PS) = 744.000 TEMP(K) = 299.89 PRESS = 0.0 - Etot = -15571.1200 EKtot = 3539.5801 EPtot = -19110.7000 - BOND = 19.0830 ANGLE = 16.2820 DIHED = 16.8054 - 1-4 NB = 14.4148 1-4 EEL = -638.0764 VDWAALS = 2850.4197 - EELEC = -21389.6285 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60069.1946 - Density = 0.9882 - DV/DL = -35.6894 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 362000 TIME(PS) = 744.000 TEMP(K) = 300.13 PRESS = 0.0 - Etot = -15561.9730 EKtot = 3548.7271 EPtot = -19110.7000 - BOND = 19.0830 ANGLE = 16.2820 DIHED = 16.8054 - 1-4 NB = 14.4148 1-4 EEL = -638.0764 VDWAALS = 2850.4197 - EELEC = -21389.6285 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60069.1946 - Density = 0.9894 - DV/DL = -35.6894 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 454.41 - SC_Etot= 9.4816 SC_EKtot= 9.4816 SC_EPtot = 0.0000 - SC_BOND= 0.9824 SC_ANGLE= 2.5076 SC_DIHED = 6.9618 - SC_14NB= 0.7345 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 363000 TIME(PS) = 746.000 TEMP(K) = 296.07 PRESS = 0.0 - Etot = -15572.7497 EKtot = 3494.4507 EPtot = -19067.2004 - BOND = 25.5445 ANGLE = 15.7937 DIHED = 19.7591 - 1-4 NB = 16.0557 1-4 EEL = -644.5816 VDWAALS = 2665.9573 - EELEC = -21165.7292 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60260.8872 - Density = 0.9850 - DV/DL = -40.8974 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 363000 TIME(PS) = 746.000 TEMP(K) = 295.92 PRESS = 0.0 - Etot = -15568.2555 EKtot = 3498.9448 EPtot = -19067.2004 - BOND = 25.5445 ANGLE = 15.7937 DIHED = 19.7591 - 1-4 NB = 16.0557 1-4 EEL = -644.5816 VDWAALS = 2665.9573 - EELEC = -21165.7292 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60260.8872 - Density = 0.9863 - DV/DL = -40.8974 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 247.96 - SC_Etot= 5.1738 SC_EKtot= 5.1738 SC_EPtot = 0.0000 - SC_BOND= 2.9780 SC_ANGLE= 5.2415 SC_DIHED = 5.0777 - SC_14NB= 0.3911 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 364000 TIME(PS) = 748.000 TEMP(K) = 294.71 PRESS = 0.0 - Etot = -15532.0525 EKtot = 3478.4893 EPtot = -19010.5417 - BOND = 18.6395 ANGLE = 18.8484 DIHED = 20.5453 - 1-4 NB = 16.1453 1-4 EEL = -644.1259 VDWAALS = 2758.5492 - EELEC = -21199.1435 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60008.1004 - Density = 0.9892 - DV/DL = -42.3430 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 364000 TIME(PS) = 748.000 TEMP(K) = 294.47 PRESS = 0.0 - Etot = -15528.7353 EKtot = 3481.8064 EPtot = -19010.5417 - BOND = 18.6395 ANGLE = 18.8484 DIHED = 20.5453 - 1-4 NB = 16.1453 1-4 EEL = -644.1259 VDWAALS = 2758.5492 - EELEC = -21199.1435 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60008.1004 - Density = 0.9904 - DV/DL = -42.3430 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 179.68 - SC_Etot= 3.7491 SC_EKtot= 3.7491 SC_EPtot = 0.0000 - SC_BOND= 6.1140 SC_ANGLE= 4.1698 SC_DIHED = 7.9777 - SC_14NB= 0.6964 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 365000 TIME(PS) = 750.000 TEMP(K) = 297.40 PRESS = 0.0 - Etot = -15483.4153 EKtot = 3510.2000 EPtot = -18993.6153 - BOND = 20.2468 ANGLE = 19.7346 DIHED = 12.8801 - 1-4 NB = 16.2589 1-4 EEL = -642.3624 VDWAALS = 2717.3484 - EELEC = -21137.7217 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60319.1376 - Density = 0.9841 - DV/DL = -42.8683 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 365000 TIME(PS) = 750.000 TEMP(K) = 297.95 PRESS = 0.0 - Etot = -15470.6795 EKtot = 3522.9358 EPtot = -18993.6153 - BOND = 20.2468 ANGLE = 19.7346 DIHED = 12.8801 - 1-4 NB = 16.2589 1-4 EEL = -642.3624 VDWAALS = 2717.3484 - EELEC = -21137.7217 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60319.1376 - Density = 0.9853 - DV/DL = -42.8683 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 628.26 - SC_Etot= 13.1089 SC_EKtot= 13.1089 SC_EPtot = 0.0000 - SC_BOND= 3.0423 SC_ANGLE= 2.2461 SC_DIHED = 7.2515 - SC_14NB= 0.4813 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 366000 TIME(PS) = 752.000 TEMP(K) = 296.61 PRESS = 0.0 - Etot = -15522.5215 EKtot = 3500.8547 EPtot = -19023.3763 - BOND = 22.1612 ANGLE = 24.7296 DIHED = 18.8528 - 1-4 NB = 13.2692 1-4 EEL = -637.5280 VDWAALS = 2814.8613 - EELEC = -21279.7223 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60513.1991 - Density = 0.9809 - DV/DL = -29.6251 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 366000 TIME(PS) = 752.000 TEMP(K) = 296.30 PRESS = 0.0 - Etot = -15520.0425 EKtot = 3503.3337 EPtot = -19023.3763 - BOND = 22.1612 ANGLE = 24.7296 DIHED = 18.8528 - 1-4 NB = 13.2692 1-4 EEL = -637.5280 VDWAALS = 2814.8613 - EELEC = -21279.7223 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60513.1991 - Density = 0.9821 - DV/DL = -29.6251 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 143.59 - SC_Etot= 2.9960 SC_EKtot= 2.9960 SC_EPtot = 0.0000 - SC_BOND= 3.8995 SC_ANGLE= 3.5231 SC_DIHED = 4.4627 - SC_14NB= 0.8586 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 367000 TIME(PS) = 754.000 TEMP(K) = 295.36 PRESS = 0.0 - Etot = -15557.4269 EKtot = 3486.0867 EPtot = -19043.5135 - BOND = 20.9268 ANGLE = 20.5679 DIHED = 18.1240 - 1-4 NB = 15.7793 1-4 EEL = -641.1570 VDWAALS = 2690.3542 - EELEC = -21168.1088 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59945.0712 - Density = 0.9902 - DV/DL = -39.0198 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 367000 TIME(PS) = 754.000 TEMP(K) = 295.27 PRESS = 0.0 - Etot = -15552.2997 EKtot = 3491.2139 EPtot = -19043.5135 - BOND = 20.9268 ANGLE = 20.5679 DIHED = 18.1240 - 1-4 NB = 15.7793 1-4 EEL = -641.1570 VDWAALS = 2690.3542 - EELEC = -21168.1088 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59945.0712 - Density = 0.9915 - DV/DL = -39.0198 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 255.45 - SC_Etot= 5.3300 SC_EKtot= 5.3300 SC_EPtot = 0.0000 - SC_BOND= 1.6431 SC_ANGLE= 4.4750 SC_DIHED = 6.6854 - SC_14NB= 0.4644 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 368000 TIME(PS) = 756.000 TEMP(K) = 292.35 PRESS = 0.0 - Etot = -15608.0943 EKtot = 3450.6011 EPtot = -19058.6954 - BOND = 21.5391 ANGLE = 14.2923 DIHED = 16.0500 - 1-4 NB = 13.3008 1-4 EEL = -641.6735 VDWAALS = 2768.6646 - EELEC = -21250.8687 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60355.5728 - Density = 0.9835 - DV/DL = -25.5029 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 368000 TIME(PS) = 756.000 TEMP(K) = 292.23 PRESS = 0.0 - Etot = -15603.4752 EKtot = 3455.2202 EPtot = -19058.6954 - BOND = 21.5391 ANGLE = 14.2923 DIHED = 16.0500 - 1-4 NB = 13.3008 1-4 EEL = -641.6735 VDWAALS = 2768.6646 - EELEC = -21250.8687 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60355.5728 - Density = 0.9847 - DV/DL = -25.5029 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 244.56 - SC_Etot= 5.1028 SC_EKtot= 5.1028 SC_EPtot = 0.0000 - SC_BOND= 1.0666 SC_ANGLE= 3.5024 SC_DIHED = 4.3073 - SC_14NB= 0.6743 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 369000 TIME(PS) = 758.000 TEMP(K) = 296.04 PRESS = 0.0 - Etot = -15569.0399 EKtot = 3494.1245 EPtot = -19063.1644 - BOND = 16.8485 ANGLE = 23.8434 DIHED = 17.5053 - 1-4 NB = 13.5570 1-4 EEL = -630.9158 VDWAALS = 2773.2811 - EELEC = -21277.2840 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60148.5555 - Density = 0.9869 - DV/DL = -32.3563 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 369000 TIME(PS) = 758.000 TEMP(K) = 295.89 PRESS = 0.0 - Etot = -15564.6283 EKtot = 3498.5361 EPtot = -19063.1644 - BOND = 16.8485 ANGLE = 23.8434 DIHED = 17.5053 - 1-4 NB = 13.5570 1-4 EEL = -630.9158 VDWAALS = 2773.2811 - EELEC = -21277.2840 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60148.5555 - Density = 0.9881 - DV/DL = -32.3563 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 223.18 - SC_Etot= 4.6567 SC_EKtot= 4.6567 SC_EPtot = 0.0000 - SC_BOND= 3.3636 SC_ANGLE= 3.8517 SC_DIHED = 4.6770 - SC_14NB= 0.4466 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 370000 TIME(PS) = 760.000 TEMP(K) = 298.68 PRESS = 0.0 - Etot = -15507.7760 EKtot = 3525.3047 EPtot = -19033.0807 - BOND = 18.1949 ANGLE = 21.7951 DIHED = 26.8769 - 1-4 NB = 15.7195 1-4 EEL = -645.3476 VDWAALS = 2809.8177 - EELEC = -21280.1373 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60548.2849 - Density = 0.9804 - DV/DL = -39.4130 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 370000 TIME(PS) = 760.000 TEMP(K) = 298.39 PRESS = 0.0 - Etot = -15504.9943 EKtot = 3528.0864 EPtot = -19033.0807 - BOND = 18.1949 ANGLE = 21.7951 DIHED = 26.8769 - 1-4 NB = 15.7195 1-4 EEL = -645.3476 VDWAALS = 2809.8177 - EELEC = -21280.1373 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60548.2849 - Density = 0.9816 - DV/DL = -39.4130 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 160.51 - SC_Etot= 3.3492 SC_EKtot= 3.3492 SC_EPtot = 0.0000 - SC_BOND= 2.3329 SC_ANGLE= 1.7578 SC_DIHED = 5.9365 - SC_14NB= 0.8586 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 371000 TIME(PS) = 762.000 TEMP(K) = 314.28 PRESS = 0.0 - Etot = -15277.6606 EKtot = 3709.4771 EPtot = -18987.1377 - BOND = 18.5292 ANGLE = 21.1577 DIHED = 19.8379 - 1-4 NB = 13.4836 1-4 EEL = -638.9321 VDWAALS = 2779.4923 - EELEC = -21200.7063 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60341.9608 - Density = 0.9837 - DV/DL = -19.8172 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 371000 TIME(PS) = 762.000 TEMP(K) = 314.37 PRESS = 0.0 - Etot = -15270.1201 EKtot = 3717.0176 EPtot = -18987.1377 - BOND = 18.5292 ANGLE = 21.1577 DIHED = 19.8379 - 1-4 NB = 13.4836 1-4 EEL = -638.9321 VDWAALS = 2779.4923 - EELEC = -21200.7063 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60341.9608 - Density = 0.9849 - DV/DL = -19.8172 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 408.14 - SC_Etot= 8.5160 SC_EKtot= 8.5160 SC_EPtot = 0.0000 - SC_BOND= 3.5533 SC_ANGLE= 3.5643 SC_DIHED = 3.9841 - SC_14NB= 0.3664 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 372000 TIME(PS) = 764.000 TEMP(K) = 300.20 PRESS = 0.0 - Etot = -15348.3397 EKtot = 3543.1992 EPtot = -18891.5389 - BOND = 15.6911 ANGLE = 19.7944 DIHED = 16.6371 - 1-4 NB = 15.3420 1-4 EEL = -640.8238 VDWAALS = 2875.3730 - EELEC = -21193.5527 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60376.7801 - Density = 0.9832 - DV/DL = -41.0144 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 372000 TIME(PS) = 764.000 TEMP(K) = 300.01 PRESS = 0.0 - Etot = -15344.2523 EKtot = 3547.2866 EPtot = -18891.5389 - BOND = 15.6911 ANGLE = 19.7944 DIHED = 16.6371 - 1-4 NB = 15.3420 1-4 EEL = -640.8238 VDWAALS = 2875.3730 - EELEC = -21193.5527 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60376.7801 - Density = 0.9844 - DV/DL = -41.0144 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 224.69 - SC_Etot= 4.6883 SC_EKtot= 4.6883 SC_EPtot = 0.0000 - SC_BOND= 3.3785 SC_ANGLE= 3.8568 SC_DIHED = 5.4808 - SC_14NB= 0.6693 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 373000 TIME(PS) = 766.000 TEMP(K) = 306.03 PRESS = 0.0 - Etot = -15305.4569 EKtot = 3612.0435 EPtot = -18917.5003 - BOND = 22.1028 ANGLE = 19.8624 DIHED = 16.7455 - 1-4 NB = 16.4079 1-4 EEL = -640.7537 VDWAALS = 2704.0178 - EELEC = -21055.8829 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60237.4624 - Density = 0.9854 - DV/DL = -36.5026 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 373000 TIME(PS) = 766.000 TEMP(K) = 306.11 PRESS = 0.0 - Etot = -15298.0775 EKtot = 3619.4229 EPtot = -18917.5003 - BOND = 22.1028 ANGLE = 19.8624 DIHED = 16.7455 - 1-4 NB = 16.4079 1-4 EEL = -640.7537 VDWAALS = 2704.0178 - EELEC = -21055.8829 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60237.4624 - Density = 0.9866 - DV/DL = -36.5026 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 398.05 - SC_Etot= 8.3056 SC_EKtot= 8.3056 SC_EPtot = 0.0000 - SC_BOND= 2.1367 SC_ANGLE= 6.1999 SC_DIHED = 7.1836 - SC_14NB= 0.3202 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 374000 TIME(PS) = 768.000 TEMP(K) = 298.51 PRESS = 0.0 - Etot = -15518.6159 EKtot = 3523.2646 EPtot = -19041.8806 - BOND = 26.3325 ANGLE = 17.1679 DIHED = 16.3498 - 1-4 NB = 13.6491 1-4 EEL = -637.9642 VDWAALS = 2844.7200 - EELEC = -21322.1357 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60107.1951 - Density = 0.9876 - DV/DL = -34.1360 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 374000 TIME(PS) = 768.000 TEMP(K) = 298.61 PRESS = 0.0 - Etot = -15511.1325 EKtot = 3530.7480 EPtot = -19041.8806 - BOND = 26.3325 ANGLE = 17.1679 DIHED = 16.3498 - 1-4 NB = 13.6491 1-4 EEL = -637.9642 VDWAALS = 2844.7200 - EELEC = -21322.1357 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60107.1951 - Density = 0.9888 - DV/DL = -34.1360 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 411.38 - SC_Etot= 8.5837 SC_EKtot= 8.5837 SC_EPtot = 0.0000 - SC_BOND= 4.2772 SC_ANGLE= 2.9935 SC_DIHED = 5.2064 - SC_14NB= 0.7296 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 375000 TIME(PS) = 770.000 TEMP(K) = 297.89 PRESS = 0.0 - Etot = -15522.0298 EKtot = 3515.9971 EPtot = -19038.0269 - BOND = 18.8732 ANGLE = 26.0421 DIHED = 17.8027 - 1-4 NB = 15.7214 1-4 EEL = -633.7731 VDWAALS = 2768.9820 - EELEC = -21251.6751 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59797.9786 - Density = 0.9927 - DV/DL = -36.9772 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 375000 TIME(PS) = 770.000 TEMP(K) = 297.72 PRESS = 0.0 - Etot = -15517.8052 EKtot = 3520.2217 EPtot = -19038.0269 - BOND = 18.8732 ANGLE = 26.0421 DIHED = 17.8027 - 1-4 NB = 15.7214 1-4 EEL = -633.7731 VDWAALS = 2768.9820 - EELEC = -21251.6751 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59797.9786 - Density = 0.9939 - DV/DL = -36.9772 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 220.10 - SC_Etot= 4.5924 SC_EKtot= 4.5924 SC_EPtot = 0.0000 - SC_BOND= 1.5611 SC_ANGLE= 2.7396 SC_DIHED = 9.8341 - SC_14NB= 0.9841 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 376000 TIME(PS) = 772.000 TEMP(K) = 296.51 PRESS = 0.0 - Etot = -15571.9173 EKtot = 3499.6873 EPtot = -19071.6045 - BOND = 19.1507 ANGLE = 21.9425 DIHED = 21.4753 - 1-4 NB = 16.5287 1-4 EEL = -649.5858 VDWAALS = 2839.7086 - EELEC = -21340.8246 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59930.2083 - Density = 0.9905 - DV/DL = -37.3118 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 376000 TIME(PS) = 772.000 TEMP(K) = 296.41 PRESS = 0.0 - Etot = -15566.9385 EKtot = 3504.6660 EPtot = -19071.6045 - BOND = 19.1507 ANGLE = 21.9425 DIHED = 21.4753 - 1-4 NB = 16.5287 1-4 EEL = -649.5858 VDWAALS = 2839.7086 - EELEC = -21340.8246 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59930.2083 - Density = 0.9917 - DV/DL = -37.3118 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 273.33 - SC_Etot= 5.7032 SC_EKtot= 5.7032 SC_EPtot = 0.0000 - SC_BOND= 3.1912 SC_ANGLE= 3.2792 SC_DIHED = 6.0917 - SC_14NB= 0.2683 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 377000 TIME(PS) = 774.000 TEMP(K) = 299.18 PRESS = 0.0 - Etot = -15439.8366 EKtot = 3531.2305 EPtot = -18971.0671 - BOND = 20.1225 ANGLE = 19.1831 DIHED = 16.0628 - 1-4 NB = 16.4790 1-4 EEL = -639.5567 VDWAALS = 2772.1846 - EELEC = -21175.5423 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59871.1165 - Density = 0.9915 - DV/DL = -44.9751 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 377000 TIME(PS) = 774.000 TEMP(K) = 299.21 PRESS = 0.0 - Etot = -15433.2766 EKtot = 3537.7905 EPtot = -18971.0671 - BOND = 20.1225 ANGLE = 19.1831 DIHED = 16.0628 - 1-4 NB = 16.4790 1-4 EEL = -639.5567 VDWAALS = 2772.1846 - EELEC = -21175.5423 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59871.1165 - Density = 0.9927 - DV/DL = -44.9751 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 349.55 - SC_Etot= 7.2935 SC_EKtot= 7.2935 SC_EPtot = 0.0000 - SC_BOND= 6.4175 SC_ANGLE= 2.4404 SC_DIHED = 5.3605 - SC_14NB= 0.3886 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 378000 TIME(PS) = 776.000 TEMP(K) = 296.60 PRESS = 0.0 - Etot = -15592.3244 EKtot = 3500.8057 EPtot = -19093.1300 - BOND = 22.1203 ANGLE = 25.1281 DIHED = 17.8689 - 1-4 NB = 14.5884 1-4 EEL = -642.2913 VDWAALS = 2767.2873 - EELEC = -21297.8318 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60421.6465 - Density = 0.9824 - DV/DL = -38.2616 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 378000 TIME(PS) = 776.000 TEMP(K) = 296.47 PRESS = 0.0 - Etot = -15587.7091 EKtot = 3505.4209 EPtot = -19093.1300 - BOND = 22.1203 ANGLE = 25.1281 DIHED = 17.8689 - 1-4 NB = 14.5884 1-4 EEL = -642.2913 VDWAALS = 2767.2873 - EELEC = -21297.8318 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60421.6465 - Density = 0.9836 - DV/DL = -38.2616 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 278.00 - SC_Etot= 5.8006 SC_EKtot= 5.8006 SC_EPtot = 0.0000 - SC_BOND= 1.1256 SC_ANGLE= 3.1623 SC_DIHED = 7.0704 - SC_14NB= 0.8680 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 379000 TIME(PS) = 778.000 TEMP(K) = 301.64 PRESS = 0.0 - Etot = -15483.4704 EKtot = 3560.2549 EPtot = -19043.7253 - BOND = 13.3810 ANGLE = 20.8987 DIHED = 18.4563 - 1-4 NB = 14.4237 1-4 EEL = -640.3887 VDWAALS = 2876.2577 - EELEC = -21346.7540 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60629.8084 - Density = 0.9791 - DV/DL = -29.0916 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 379000 TIME(PS) = 778.000 TEMP(K) = 301.77 PRESS = 0.0 - Etot = -15475.6936 EKtot = 3568.0317 EPtot = -19043.7253 - BOND = 13.3810 ANGLE = 20.8987 DIHED = 18.4563 - 1-4 NB = 14.4237 1-4 EEL = -640.3887 VDWAALS = 2876.2577 - EELEC = -21346.7540 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60629.8084 - Density = 0.9803 - DV/DL = -29.0916 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 465.94 - SC_Etot= 9.7220 SC_EKtot= 9.7220 SC_EPtot = 0.0000 - SC_BOND= 4.3577 SC_ANGLE= 3.9187 SC_DIHED = 3.0862 - SC_14NB= 0.6940 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 380000 TIME(PS) = 780.000 TEMP(K) = 300.50 PRESS = 0.0 - Etot = -15511.3245 EKtot = 3546.8276 EPtot = -19058.1521 - BOND = 19.5224 ANGLE = 12.1019 DIHED = 24.4643 - 1-4 NB = 13.6002 1-4 EEL = -639.3685 VDWAALS = 2699.2831 - EELEC = -21187.7556 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60247.4213 - Density = 0.9853 - DV/DL = -42.3355 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 380000 TIME(PS) = 780.000 TEMP(K) = 300.36 PRESS = 0.0 - Etot = -15506.7727 EKtot = 3551.3794 EPtot = -19058.1521 - BOND = 19.5224 ANGLE = 12.1019 DIHED = 24.4643 - 1-4 NB = 13.6002 1-4 EEL = -639.3685 VDWAALS = 2699.2831 - EELEC = -21187.7556 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60247.4213 - Density = 0.9865 - DV/DL = -42.3355 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 241.57 - SC_Etot= 5.0405 SC_EKtot= 5.0405 SC_EPtot = 0.0000 - SC_BOND= 0.4177 SC_ANGLE= 2.4851 SC_DIHED = 5.1742 - SC_14NB= 0.9062 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 381000 TIME(PS) = 782.000 TEMP(K) = 305.73 PRESS = 0.0 - Etot = -15337.3498 EKtot = 3608.4795 EPtot = -18945.8293 - BOND = 19.7525 ANGLE = 14.0333 DIHED = 16.6865 - 1-4 NB = 14.0821 1-4 EEL = -635.7592 VDWAALS = 2690.8984 - EELEC = -21065.5229 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60355.3924 - Density = 0.9835 - DV/DL = -38.4480 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 381000 TIME(PS) = 782.000 TEMP(K) = 305.72 PRESS = 0.0 - Etot = -15331.0422 EKtot = 3614.7871 EPtot = -18945.8293 - BOND = 19.7525 ANGLE = 14.0333 DIHED = 16.6865 - 1-4 NB = 14.0821 1-4 EEL = -635.7592 VDWAALS = 2690.8984 - EELEC = -21065.5229 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60355.3924 - Density = 0.9847 - DV/DL = -38.4480 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 315.58 - SC_Etot= 6.5847 SC_EKtot= 6.5847 SC_EPtot = 0.0000 - SC_BOND= 2.1955 SC_ANGLE= 3.9551 SC_DIHED = 5.9046 - SC_14NB= 0.4557 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 382000 TIME(PS) = 784.000 TEMP(K) = 297.16 PRESS = 0.0 - Etot = -15583.7979 EKtot = 3507.3359 EPtot = -19091.1339 - BOND = 22.1467 ANGLE = 23.6242 DIHED = 22.2354 - 1-4 NB = 14.1219 1-4 EEL = -640.5708 VDWAALS = 2901.3225 - EELEC = -21434.0138 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60360.2438 - Density = 0.9834 - DV/DL = -42.8785 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 382000 TIME(PS) = 784.000 TEMP(K) = 296.99 PRESS = 0.0 - Etot = -15579.5435 EKtot = 3511.5903 EPtot = -19091.1339 - BOND = 22.1467 ANGLE = 23.6242 DIHED = 22.2354 - 1-4 NB = 14.1219 1-4 EEL = -640.5708 VDWAALS = 2901.3225 - EELEC = -21434.0138 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60360.2438 - Density = 0.9846 - DV/DL = -42.8785 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 210.16 - SC_Etot= 4.3851 SC_EKtot= 4.3851 SC_EPtot = 0.0000 - SC_BOND= 1.3511 SC_ANGLE= 10.4465 SC_DIHED = 6.5915 - SC_14NB= 0.3011 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 383000 TIME(PS) = 786.000 TEMP(K) = 295.12 PRESS = 0.0 - Etot = -15497.0413 EKtot = 3483.2910 EPtot = -18980.3323 - BOND = 19.2726 ANGLE = 14.1401 DIHED = 17.6222 - 1-4 NB = 13.9647 1-4 EEL = -641.1766 VDWAALS = 2734.7239 - EELEC = -21138.8792 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60362.4045 - Density = 0.9834 - DV/DL = -31.1357 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 383000 TIME(PS) = 786.000 TEMP(K) = 295.03 PRESS = 0.0 - Etot = -15492.0076 EKtot = 3488.3247 EPtot = -18980.3323 - BOND = 19.2726 ANGLE = 14.1401 DIHED = 17.6222 - 1-4 NB = 13.9647 1-4 EEL = -641.1766 VDWAALS = 2734.7239 - EELEC = -21138.8792 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60362.4045 - Density = 0.9846 - DV/DL = -31.1357 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 293.46 - SC_Etot= 6.1233 SC_EKtot= 6.1233 SC_EPtot = 0.0000 - SC_BOND= 1.8381 SC_ANGLE= 1.9722 SC_DIHED = 8.2546 - SC_14NB= 0.7235 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 384000 TIME(PS) = 788.000 TEMP(K) = 288.91 PRESS = 0.0 - Etot = -15612.7866 EKtot = 3409.9736 EPtot = -19022.7602 - BOND = 22.7758 ANGLE = 17.7169 DIHED = 22.7218 - 1-4 NB = 14.6213 1-4 EEL = -633.8870 VDWAALS = 2792.3201 - EELEC = -21259.0291 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59848.9216 - Density = 0.9918 - DV/DL = -37.8518 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 384000 TIME(PS) = 788.000 TEMP(K) = 289.08 PRESS = 0.0 - Etot = -15604.7549 EKtot = 3418.0054 EPtot = -19022.7602 - BOND = 22.7758 ANGLE = 17.7169 DIHED = 22.7218 - 1-4 NB = 14.6213 1-4 EEL = -633.8870 VDWAALS = 2792.3201 - EELEC = -21259.0291 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59848.9216 - Density = 0.9930 - DV/DL = -37.8518 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 454.30 - SC_Etot= 9.4792 SC_EKtot= 9.4792 SC_EPtot = 0.0000 - SC_BOND= 2.2748 SC_ANGLE= 2.5412 SC_DIHED = 4.1218 - SC_14NB= 0.2918 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 385000 TIME(PS) = 790.000 TEMP(K) = 289.86 PRESS = 0.0 - Etot = -15603.0033 EKtot = 3421.1897 EPtot = -19024.1930 - BOND = 33.1939 ANGLE = 26.4228 DIHED = 11.7103 - 1-4 NB = 15.9225 1-4 EEL = -637.9518 VDWAALS = 2740.1028 - EELEC = -21213.5935 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59873.5393 - Density = 0.9914 - DV/DL = -64.7014 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 385000 TIME(PS) = 790.000 TEMP(K) = 289.72 PRESS = 0.0 - Etot = -15598.5634 EKtot = 3425.6296 EPtot = -19024.1930 - BOND = 33.1939 ANGLE = 26.4228 DIHED = 11.7103 - 1-4 NB = 15.9225 1-4 EEL = -637.9518 VDWAALS = 2740.1028 - EELEC = -21213.5935 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59873.5393 - Density = 0.9926 - DV/DL = -64.7014 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 284.40 - SC_Etot= 5.9342 SC_EKtot= 5.9342 SC_EPtot = 0.0000 - SC_BOND= 1.1605 SC_ANGLE= 2.5987 SC_DIHED = 7.3670 - SC_14NB= 1.2658 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 386000 TIME(PS) = 792.000 TEMP(K) = 299.80 PRESS = 0.0 - Etot = -15421.0528 EKtot = 3538.5159 EPtot = -18959.5686 - BOND = 22.2322 ANGLE = 19.0220 DIHED = 15.8643 - 1-4 NB = 15.2618 1-4 EEL = -640.6519 VDWAALS = 2639.0090 - EELEC = -21030.3060 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60304.4540 - Density = 0.9843 - DV/DL = -24.8191 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 386000 TIME(PS) = 792.000 TEMP(K) = 299.65 PRESS = 0.0 - Etot = -15416.5574 EKtot = 3543.0112 EPtot = -18959.5686 - BOND = 22.2322 ANGLE = 19.0220 DIHED = 15.8643 - 1-4 NB = 15.2618 1-4 EEL = -640.6519 VDWAALS = 2639.0090 - EELEC = -21030.3060 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60304.4540 - Density = 0.9855 - DV/DL = -24.8191 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 240.53 - SC_Etot= 5.0188 SC_EKtot= 5.0188 SC_EPtot = 0.0000 - SC_BOND= 4.3660 SC_ANGLE= 2.6526 SC_DIHED = 4.9382 - SC_14NB= 0.7548 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 387000 TIME(PS) = 794.000 TEMP(K) = 297.70 PRESS = 0.0 - Etot = -15555.1638 EKtot = 3513.6763 EPtot = -19068.8401 - BOND = 17.4202 ANGLE = 18.1297 DIHED = 13.9817 - 1-4 NB = 16.0947 1-4 EEL = -636.8092 VDWAALS = 2776.6827 - EELEC = -21274.3398 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59713.1224 - Density = 0.9941 - DV/DL = -17.5241 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 387000 TIME(PS) = 794.000 TEMP(K) = 297.74 PRESS = 0.0 - Etot = -15548.4133 EKtot = 3520.4268 EPtot = -19068.8401 - BOND = 17.4202 ANGLE = 18.1297 DIHED = 13.9817 - 1-4 NB = 16.0947 1-4 EEL = -636.8092 VDWAALS = 2776.6827 - EELEC = -21274.3398 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59713.1224 - Density = 0.9953 - DV/DL = -17.5241 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 383.81 - SC_Etot= 8.0084 SC_EKtot= 8.0084 SC_EPtot = 0.0000 - SC_BOND= 5.0680 SC_ANGLE= 2.6499 SC_DIHED = 4.1369 - SC_14NB= 0.6276 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 388000 TIME(PS) = 796.000 TEMP(K) = 297.41 PRESS = 0.0 - Etot = -15483.8294 EKtot = 3510.3555 EPtot = -18994.1849 - BOND = 20.6637 ANGLE = 19.8464 DIHED = 19.6232 - 1-4 NB = 13.8450 1-4 EEL = -637.6225 VDWAALS = 2754.2021 - EELEC = -21184.7427 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59701.9870 - Density = 0.9943 - DV/DL = -35.3927 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 388000 TIME(PS) = 796.000 TEMP(K) = 297.55 PRESS = 0.0 - Etot = -15476.0506 EKtot = 3518.1343 EPtot = -18994.1849 - BOND = 20.6637 ANGLE = 19.8464 DIHED = 19.6232 - 1-4 NB = 13.8450 1-4 EEL = -637.6225 VDWAALS = 2754.2021 - EELEC = -21184.7427 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59701.9870 - Density = 0.9955 - DV/DL = -35.3927 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 391.26 - SC_Etot= 8.1638 SC_EKtot= 8.1638 SC_EPtot = 0.0000 - SC_BOND= 2.6005 SC_ANGLE= 3.2497 SC_DIHED = 3.5937 - SC_14NB= 0.5237 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 389000 TIME(PS) = 798.000 TEMP(K) = 296.10 PRESS = 0.0 - Etot = -15528.1480 EKtot = 3494.9043 EPtot = -19023.0523 - BOND = 22.1344 ANGLE = 17.9259 DIHED = 16.2159 - 1-4 NB = 18.8235 1-4 EEL = -646.5524 VDWAALS = 2693.1322 - EELEC = -21144.7318 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59625.0497 - Density = 0.9955 - DV/DL = -34.1558 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 389000 TIME(PS) = 798.000 TEMP(K) = 295.86 PRESS = 0.0 - Etot = -15524.9190 EKtot = 3498.1333 EPtot = -19023.0523 - BOND = 22.1344 ANGLE = 17.9259 DIHED = 16.2159 - 1-4 NB = 18.8235 1-4 EEL = -646.5524 VDWAALS = 2693.1322 - EELEC = -21144.7318 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59625.0497 - Density = 0.9968 - DV/DL = -34.1558 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 198.27 - SC_Etot= 4.1371 SC_EKtot= 4.1371 SC_EPtot = 0.0000 - SC_BOND= 1.0596 SC_ANGLE= 3.2412 SC_DIHED = 5.5204 - SC_14NB= 0.3959 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 390000 TIME(PS) = 800.000 TEMP(K) = 291.76 PRESS = 0.0 - Etot = -15551.5969 EKtot = 3443.6580 EPtot = -18995.2549 - BOND = 26.0095 ANGLE = 18.0662 DIHED = 13.7081 - 1-4 NB = 13.9346 1-4 EEL = -637.5299 VDWAALS = 2679.3764 - EELEC = -21108.8197 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59799.6758 - Density = 0.9926 - DV/DL = -30.8570 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 390000 TIME(PS) = 800.000 TEMP(K) = 291.67 PRESS = 0.0 - Etot = -15546.6403 EKtot = 3448.6145 EPtot = -18995.2549 - BOND = 26.0095 ANGLE = 18.0662 DIHED = 13.7081 - 1-4 NB = 13.9346 1-4 EEL = -637.5299 VDWAALS = 2679.3764 - EELEC = -21108.8197 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59799.6758 - Density = 0.9939 - DV/DL = -30.8570 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 295.12 - SC_Etot= 6.1578 SC_EKtot= 6.1578 SC_EPtot = 0.0000 - SC_BOND= 4.1718 SC_ANGLE= 1.8632 SC_DIHED = 6.6964 - SC_14NB= 1.1132 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 391000 TIME(PS) = 802.000 TEMP(K) = 303.51 PRESS = 0.0 - Etot = -15442.3640 EKtot = 3582.3108 EPtot = -19024.6748 - BOND = 15.8019 ANGLE = 20.8190 DIHED = 16.5785 - 1-4 NB = 15.8975 1-4 EEL = -637.7602 VDWAALS = 2730.4256 - EELEC = -21186.4371 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59974.7361 - Density = 0.9897 - DV/DL = -36.5131 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 391000 TIME(PS) = 802.000 TEMP(K) = 303.31 PRESS = 0.0 - Etot = -15438.4256 EKtot = 3586.2493 EPtot = -19024.6748 - BOND = 15.8019 ANGLE = 20.8190 DIHED = 16.5785 - 1-4 NB = 15.8975 1-4 EEL = -637.7602 VDWAALS = 2730.4256 - EELEC = -21186.4371 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59974.7361 - Density = 0.9910 - DV/DL = -36.5131 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 205.18 - SC_Etot= 4.2812 SC_EKtot= 4.2812 SC_EPtot = 0.0000 - SC_BOND= 4.1536 SC_ANGLE= 3.9590 SC_DIHED = 3.0466 - SC_14NB= 0.2797 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 392000 TIME(PS) = 804.000 TEMP(K) = 286.19 PRESS = 0.0 - Etot = -15515.5671 EKtot = 3377.9319 EPtot = -18893.4989 - BOND = 14.3615 ANGLE = 23.9525 DIHED = 20.7795 - 1-4 NB = 15.6917 1-4 EEL = -637.4212 VDWAALS = 2747.6532 - EELEC = -21078.5162 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59951.6381 - Density = 0.9901 - DV/DL = -48.7775 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 392000 TIME(PS) = 804.000 TEMP(K) = 286.30 PRESS = 0.0 - Etot = -15508.3088 EKtot = 3385.1902 EPtot = -18893.4989 - BOND = 14.3615 ANGLE = 23.9525 DIHED = 20.7795 - 1-4 NB = 15.6917 1-4 EEL = -637.4212 VDWAALS = 2747.6532 - EELEC = -21078.5162 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59951.6381 - Density = 0.9913 - DV/DL = -48.7775 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 396.53 - SC_Etot= 8.2737 SC_EKtot= 8.2737 SC_EPtot = 0.0000 - SC_BOND= 3.2460 SC_ANGLE= 4.0567 SC_DIHED = 5.0181 - SC_14NB= 0.2451 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 393000 TIME(PS) = 806.000 TEMP(K) = 302.46 PRESS = 0.0 - Etot = -15348.4786 EKtot = 3569.9497 EPtot = -18918.4283 - BOND = 25.2264 ANGLE = 18.2976 DIHED = 16.4325 - 1-4 NB = 16.1995 1-4 EEL = -644.1577 VDWAALS = 2673.8478 - EELEC = -21024.2744 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60230.2074 - Density = 0.9855 - DV/DL = -35.9931 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 393000 TIME(PS) = 806.000 TEMP(K) = 302.45 PRESS = 0.0 - Etot = -15342.3153 EKtot = 3576.1130 EPtot = -18918.4283 - BOND = 25.2264 ANGLE = 18.2976 DIHED = 16.4325 - 1-4 NB = 16.1995 1-4 EEL = -644.1577 VDWAALS = 2673.8478 - EELEC = -21024.2744 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60230.2074 - Density = 0.9868 - DV/DL = -35.9931 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 331.14 - SC_Etot= 6.9095 SC_EKtot= 6.9095 SC_EPtot = 0.0000 - SC_BOND= 1.5148 SC_ANGLE= 5.4280 SC_DIHED = 4.5263 - SC_14NB= 0.3203 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 394000 TIME(PS) = 808.000 TEMP(K) = 295.64 PRESS = 0.0 - Etot = -15558.9493 EKtot = 3489.4719 EPtot = -19048.4213 - BOND = 17.7702 ANGLE = 19.3555 DIHED = 17.0690 - 1-4 NB = 13.3331 1-4 EEL = -633.2270 VDWAALS = 2800.1565 - EELEC = -21282.8786 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60134.1861 - Density = 0.9871 - DV/DL = -42.9568 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 394000 TIME(PS) = 808.000 TEMP(K) = 295.56 PRESS = 0.0 - Etot = -15553.8380 EKtot = 3494.5833 EPtot = -19048.4213 - BOND = 17.7702 ANGLE = 19.3555 DIHED = 17.0690 - 1-4 NB = 13.3331 1-4 EEL = -633.2270 VDWAALS = 2800.1565 - EELEC = -21282.8786 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60134.1861 - Density = 0.9883 - DV/DL = -42.9568 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 339.63 - SC_Etot= 7.0866 SC_EKtot= 7.0866 SC_EPtot = 0.0000 - SC_BOND= 3.1524 SC_ANGLE= 1.8675 SC_DIHED = 5.2297 - SC_14NB= 0.4755 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 395000 TIME(PS) = 810.000 TEMP(K) = 297.64 PRESS = 0.0 - Etot = -15510.3912 EKtot = 3513.0527 EPtot = -19023.4440 - BOND = 18.2863 ANGLE = 16.5373 DIHED = 18.6272 - 1-4 NB = 13.0122 1-4 EEL = -634.6088 VDWAALS = 2877.0263 - EELEC = -21332.3245 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60098.3573 - Density = 0.9877 - DV/DL = -45.6160 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 395000 TIME(PS) = 810.000 TEMP(K) = 297.86 PRESS = 0.0 - Etot = -15501.6481 EKtot = 3521.7959 EPtot = -19023.4440 - BOND = 18.2863 ANGLE = 16.5373 DIHED = 18.6272 - 1-4 NB = 13.0122 1-4 EEL = -634.6088 VDWAALS = 2877.0263 - EELEC = -21332.3245 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60098.3573 - Density = 0.9889 - DV/DL = -45.6160 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 429.76 - SC_Etot= 8.9672 SC_EKtot= 8.9672 SC_EPtot = 0.0000 - SC_BOND= 2.6236 SC_ANGLE= 1.3960 SC_DIHED = 6.9528 - SC_14NB= 0.6186 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 396000 TIME(PS) = 812.000 TEMP(K) = 296.69 PRESS = 0.0 - Etot = -15585.2873 EKtot = 3501.8501 EPtot = -19087.1374 - BOND = 29.3679 ANGLE = 19.9793 DIHED = 19.7696 - 1-4 NB = 14.6325 1-4 EEL = -642.6475 VDWAALS = 2816.8370 - EELEC = -21345.0762 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59512.0855 - Density = 0.9974 - DV/DL = -46.0113 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 396000 TIME(PS) = 812.000 TEMP(K) = 296.46 PRESS = 0.0 - Etot = -15581.8518 EKtot = 3505.2856 EPtot = -19087.1374 - BOND = 29.3679 ANGLE = 19.9793 DIHED = 19.7696 - 1-4 NB = 14.6325 1-4 EEL = -642.6475 VDWAALS = 2816.8370 - EELEC = -21345.0762 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59512.0855 - Density = 0.9987 - DV/DL = -46.0113 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 175.55 - SC_Etot= 3.6629 SC_EKtot= 3.6629 SC_EPtot = 0.0000 - SC_BOND= 2.7758 SC_ANGLE= 0.8248 SC_DIHED = 5.1529 - SC_14NB= 0.7746 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 397000 TIME(PS) = 814.000 TEMP(K) = 296.41 PRESS = 0.0 - Etot = -15566.7781 EKtot = 3498.4600 EPtot = -19065.2381 - BOND = 19.8677 ANGLE = 16.0473 DIHED = 20.8865 - 1-4 NB = 14.7999 1-4 EEL = -631.1705 VDWAALS = 2800.7934 - EELEC = -21306.4624 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59933.9420 - Density = 0.9904 - DV/DL = -43.6843 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 397000 TIME(PS) = 814.000 TEMP(K) = 296.34 PRESS = 0.0 - Etot = -15561.3284 EKtot = 3503.9097 EPtot = -19065.2381 - BOND = 19.8677 ANGLE = 16.0473 DIHED = 20.8865 - 1-4 NB = 14.7999 1-4 EEL = -631.1705 VDWAALS = 2800.7934 - EELEC = -21306.4624 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59933.9420 - Density = 0.9916 - DV/DL = -43.6843 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 303.41 - SC_Etot= 6.3308 SC_EKtot= 6.3308 SC_EPtot = 0.0000 - SC_BOND= 3.8702 SC_ANGLE= 4.1318 SC_DIHED = 6.4878 - SC_14NB= 0.9425 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 398000 TIME(PS) = 816.000 TEMP(K) = 302.69 PRESS = 0.0 - Etot = -15521.3390 EKtot = 3572.6348 EPtot = -19093.9738 - BOND = 18.6340 ANGLE = 16.7875 DIHED = 17.1878 - 1-4 NB = 15.6929 1-4 EEL = -642.1569 VDWAALS = 2890.5599 - EELEC = -21410.6789 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59844.5976 - Density = 0.9919 - DV/DL = -44.7106 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 398000 TIME(PS) = 816.000 TEMP(K) = 302.74 PRESS = 0.0 - Etot = -15514.3874 EKtot = 3579.5864 EPtot = -19093.9738 - BOND = 18.6340 ANGLE = 16.7875 DIHED = 17.1878 - 1-4 NB = 15.6929 1-4 EEL = -642.1569 VDWAALS = 2890.5599 - EELEC = -21410.6789 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59844.5976 - Density = 0.9931 - DV/DL = -44.7106 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 354.58 - SC_Etot= 7.3985 SC_EKtot= 7.3985 SC_EPtot = 0.0000 - SC_BOND= 0.6983 SC_ANGLE= 2.2765 SC_DIHED = 5.1461 - SC_14NB= 0.7948 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 399000 TIME(PS) = 818.000 TEMP(K) = 292.22 PRESS = 0.0 - Etot = -15488.0352 EKtot = 3449.0542 EPtot = -18937.0894 - BOND = 23.9137 ANGLE = 22.9974 DIHED = 13.4345 - 1-4 NB = 13.9550 1-4 EEL = -639.3420 VDWAALS = 2785.4548 - EELEC = -21157.5028 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59780.6604 - Density = 0.9930 - DV/DL = -28.8853 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 399000 TIME(PS) = 818.000 TEMP(K) = 291.89 PRESS = 0.0 - Etot = -15485.8106 EKtot = 3451.2788 EPtot = -18937.0894 - BOND = 23.9137 ANGLE = 22.9974 DIHED = 13.4345 - 1-4 NB = 13.9550 1-4 EEL = -639.3420 VDWAALS = 2785.4548 - EELEC = -21157.5028 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59780.6604 - Density = 0.9942 - DV/DL = -28.8853 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 177.88 - SC_Etot= 3.7115 SC_EKtot= 3.7115 SC_EPtot = 0.0000 - SC_BOND= 1.5205 SC_ANGLE= 4.4883 SC_DIHED = 3.0780 - SC_14NB= 0.2716 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 299.22 PRESS = 0.0 - Etot = -15492.0759 EKtot = 3531.6750 EPtot = -19023.7510 - BOND = 14.6102 ANGLE = 21.3529 DIHED = 16.3423 - 1-4 NB = 15.4184 1-4 EEL = -642.2650 VDWAALS = 2734.8895 - EELEC = -21184.0994 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60042.9079 - Density = 0.9886 - DV/DL = -37.4515 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 299.43 PRESS = 0.0 - Etot = -15483.3499 EKtot = 3540.4011 EPtot = -19023.7510 - BOND = 14.6102 ANGLE = 21.3529 DIHED = 16.3423 - 1-4 NB = 15.4184 1-4 EEL = -642.2650 VDWAALS = 2734.8895 - EELEC = -21184.0994 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60042.9079 - Density = 0.9898 - DV/DL = -37.4515 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 425.50 - SC_Etot= 8.8783 SC_EKtot= 8.8783 SC_EPtot = 0.0000 - SC_BOND= 3.0967 SC_ANGLE= 3.1598 SC_DIHED = 5.3102 - SC_14NB= 0.5456 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 298.54 PRESS = 0.0 - Etot = -15503.5746 EKtot = 3523.6350 EPtot = -19027.2096 - BOND = 20.5423 ANGLE = 20.2593 DIHED = 17.9751 - 1-4 NB = 15.1516 1-4 EEL = -639.7998 VDWAALS = 2781.0074 - EELEC = -21242.3456 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60059.0067 - Density = 0.9884 - DV/DL = -36.0080 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.78 PRESS = 0.0 - Etot = 76.0724 EKtot = 44.5741 EPtot = 64.1233 - BOND = 3.8311 ANGLE = 3.6129 DIHED = 3.2461 - 1-4 NB = 1.4376 1-4 EEL = 4.2230 VDWAALS = 71.5008 - EELEC = 110.1821 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 294.2633 - Density = 0.0048 - DV/DL = 7.4806 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 298.48 PRESS = 0.0 - Etot = -15498.0499 EKtot = 3529.1597 EPtot = -19027.2096 - BOND = 20.5423 ANGLE = 20.2593 DIHED = 17.9751 - 1-4 NB = 15.1516 1-4 EEL = -639.7998 VDWAALS = 2781.0074 - EELEC = -21242.3456 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60059.0067 - Density = 0.9896 - DV/DL = -36.0080 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 301.58 - SC_Etot= 18.4653 SC_EKtot= 6.2926 SC_EPtot = 12.1726 - SC_BOND= 2.8550 SC_ANGLE= 3.3939 SC_DIHED = 5.4299 - SC_14NB= 0.6169 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.78 PRESS = 0.0 - Etot = 76.2550 EKtot = 44.7036 EPtot = 64.1233 - BOND = 3.8311 ANGLE = 3.6129 DIHED = 3.2461 - 1-4 NB = 1.4376 1-4 EEL = 4.2230 VDWAALS = 71.5008 - EELEC = 110.1821 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 294.2633 - Density = 0.0048 - DV/DL = 7.4806 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 93.55 - SC_Etot= 3.4286 SC_EKtot= 1.9520 SC_EPtot = 2.8018 - SC_BOND= 1.5299 SC_ANGLE= 1.4901 SC_DIHED = 1.5895 - SC_14NB= 0.2858 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.78 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -35.6475 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3359 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -35.6475 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 401000 TIME(PS) = 822.000 TEMP(K) = 303.82 PRESS = 0.0 - Etot = -15294.3876 EKtot = 3586.0186 EPtot = -18880.4062 - BOND = 16.4798 ANGLE = 20.9236 DIHED = 20.5752 - 1-4 NB = 13.6462 1-4 EEL = -638.9025 VDWAALS = 2790.7088 - EELEC = -21103.8371 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60255.3728 - Density = 0.9851 - DV/DL = -25.6211 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 401000 TIME(PS) = 822.000 TEMP(K) = 303.65 PRESS = 0.0 - Etot = -15290.0854 EKtot = 3590.3208 EPtot = -18880.4062 - BOND = 16.4798 ANGLE = 20.9236 DIHED = 20.5752 - 1-4 NB = 13.6462 1-4 EEL = -638.9025 VDWAALS = 2790.7088 - EELEC = -21103.8371 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60255.3728 - Density = 0.9863 - DV/DL = -25.6211 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 254.21 - SC_Etot= 5.3041 SC_EKtot= 5.3041 SC_EPtot = 0.0000 - SC_BOND= 2.2725 SC_ANGLE= 0.7756 SC_DIHED = 5.6613 - SC_14NB= 0.2862 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 402000 TIME(PS) = 824.000 TEMP(K) = 304.34 PRESS = 0.0 - Etot = -15477.3075 EKtot = 3592.0779 EPtot = -19069.3854 - BOND = 14.6479 ANGLE = 13.4925 DIHED = 19.5756 - 1-4 NB = 16.8578 1-4 EEL = -641.3778 VDWAALS = 2670.9994 - EELEC = -21163.5807 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59699.4864 - Density = 0.9943 - DV/DL = -28.0747 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 402000 TIME(PS) = 824.000 TEMP(K) = 304.51 PRESS = 0.0 - Etot = -15468.9638 EKtot = 3600.4216 EPtot = -19069.3854 - BOND = 14.6479 ANGLE = 13.4925 DIHED = 19.5756 - 1-4 NB = 16.8578 1-4 EEL = -641.3778 VDWAALS = 2670.9994 - EELEC = -21163.5807 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59699.4864 - Density = 0.9955 - DV/DL = -28.0747 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 437.13 - SC_Etot= 9.1210 SC_EKtot= 9.1210 SC_EPtot = 0.0000 - SC_BOND= 3.8040 SC_ANGLE= 3.1019 SC_DIHED = 3.1314 - SC_14NB= 0.1818 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 403000 TIME(PS) = 826.000 TEMP(K) = 297.12 PRESS = 0.0 - Etot = -15556.4098 EKtot = 3506.9048 EPtot = -19063.3146 - BOND = 24.0307 ANGLE = 21.8389 DIHED = 14.8233 - 1-4 NB = 16.5548 1-4 EEL = -643.0336 VDWAALS = 2849.3910 - EELEC = -21346.9197 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59621.9310 - Density = 0.9956 - DV/DL = -47.9556 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 403000 TIME(PS) = 826.000 TEMP(K) = 296.87 PRESS = 0.0 - Etot = -15553.1495 EKtot = 3510.1650 EPtot = -19063.3146 - BOND = 24.0307 ANGLE = 21.8389 DIHED = 14.8233 - 1-4 NB = 16.5548 1-4 EEL = -643.0336 VDWAALS = 2849.3910 - EELEC = -21346.9197 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59621.9310 - Density = 0.9968 - DV/DL = -47.9556 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 173.20 - SC_Etot= 3.6140 SC_EKtot= 3.6140 SC_EPtot = 0.0000 - SC_BOND= 0.3497 SC_ANGLE= 8.0761 SC_DIHED = 5.7976 - SC_14NB= 0.7963 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 404000 TIME(PS) = 828.000 TEMP(K) = 291.52 PRESS = 0.0 - Etot = -15636.6147 EKtot = 3440.8059 EPtot = -19077.4206 - BOND = 18.0029 ANGLE = 22.3629 DIHED = 14.3101 - 1-4 NB = 14.4384 1-4 EEL = -643.5324 VDWAALS = 2826.6864 - EELEC = -21329.6889 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59863.1889 - Density = 0.9916 - DV/DL = -41.4930 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 404000 TIME(PS) = 828.000 TEMP(K) = 291.58 PRESS = 0.0 - Etot = -15629.8762 EKtot = 3447.5444 EPtot = -19077.4206 - BOND = 18.0029 ANGLE = 22.3629 DIHED = 14.3101 - 1-4 NB = 14.4384 1-4 EEL = -643.5324 VDWAALS = 2826.6864 - EELEC = -21329.6889 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59863.1889 - Density = 0.9928 - DV/DL = -41.4930 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 328.76 - SC_Etot= 6.8598 SC_EKtot= 6.8598 SC_EPtot = 0.0000 - SC_BOND= 0.9560 SC_ANGLE= 1.2919 SC_DIHED = 7.2194 - SC_14NB= 0.7970 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 405000 TIME(PS) = 830.000 TEMP(K) = 291.21 PRESS = 0.0 - Etot = -15646.3913 EKtot = 3437.1533 EPtot = -19083.5447 - BOND = 16.1960 ANGLE = 22.6458 DIHED = 14.5724 - 1-4 NB = 16.5161 1-4 EEL = -638.9581 VDWAALS = 2865.9612 - EELEC = -21380.4781 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59965.3184 - Density = 0.9899 - DV/DL = -32.6023 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 405000 TIME(PS) = 830.000 TEMP(K) = 291.16 PRESS = 0.0 - Etot = -15640.9619 EKtot = 3442.5828 EPtot = -19083.5447 - BOND = 16.1960 ANGLE = 22.6458 DIHED = 14.5724 - 1-4 NB = 16.5161 1-4 EEL = -638.9581 VDWAALS = 2865.9612 - EELEC = -21380.4781 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59965.3184 - Density = 0.9911 - DV/DL = -32.6023 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 268.00 - SC_Etot= 5.5919 SC_EKtot= 5.5919 SC_EPtot = 0.0000 - SC_BOND= 3.6151 SC_ANGLE= 3.1241 SC_DIHED = 3.0840 - SC_14NB= 0.4955 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 406000 TIME(PS) = 832.000 TEMP(K) = 289.22 PRESS = 0.0 - Etot = -15531.0980 EKtot = 3413.6970 EPtot = -18944.7950 - BOND = 20.1939 ANGLE = 20.3169 DIHED = 21.4190 - 1-4 NB = 14.1400 1-4 EEL = -638.2668 VDWAALS = 2771.0735 - EELEC = -21153.6715 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60386.3825 - Density = 0.9830 - DV/DL = -3.8437 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 406000 TIME(PS) = 832.000 TEMP(K) = 288.98 PRESS = 0.0 - Etot = -15527.9071 EKtot = 3416.8879 EPtot = -18944.7950 - BOND = 20.1939 ANGLE = 20.3169 DIHED = 21.4190 - 1-4 NB = 14.1400 1-4 EEL = -638.2668 VDWAALS = 2771.0735 - EELEC = -21153.6715 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60386.3825 - Density = 0.9842 - DV/DL = -3.8437 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 220.24 - SC_Etot= 4.5954 SC_EKtot= 4.5954 SC_EPtot = 0.0000 - SC_BOND= 4.8900 SC_ANGLE= 1.5115 SC_DIHED = 4.6291 - SC_14NB= 0.6609 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 407000 TIME(PS) = 834.000 TEMP(K) = 297.99 PRESS = 0.0 - Etot = -15441.3509 EKtot = 3517.2119 EPtot = -18958.5629 - BOND = 15.7772 ANGLE = 17.4875 DIHED = 17.8525 - 1-4 NB = 16.3475 1-4 EEL = -640.6883 VDWAALS = 2832.5382 - EELEC = -21217.8776 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60353.5638 - Density = 0.9835 - DV/DL = -32.3482 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 407000 TIME(PS) = 834.000 TEMP(K) = 297.90 PRESS = 0.0 - Etot = -15436.2142 EKtot = 3522.3486 EPtot = -18958.5629 - BOND = 15.7772 ANGLE = 17.4875 DIHED = 17.8525 - 1-4 NB = 16.3475 1-4 EEL = -640.6883 VDWAALS = 2832.5382 - EELEC = -21217.8776 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60353.5638 - Density = 0.9847 - DV/DL = -32.3482 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 246.90 - SC_Etot= 5.1517 SC_EKtot= 5.1517 SC_EPtot = 0.0000 - SC_BOND= 0.6967 SC_ANGLE= 2.0996 SC_DIHED = 3.3026 - SC_14NB= 0.3576 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 408000 TIME(PS) = 836.000 TEMP(K) = 299.67 PRESS = 0.0 - Etot = -15497.6242 EKtot = 3536.9255 EPtot = -19034.5497 - BOND = 17.2983 ANGLE = 25.1960 DIHED = 16.3401 - 1-4 NB = 14.5898 1-4 EEL = -637.1413 VDWAALS = 2864.9803 - EELEC = -21335.8130 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59912.0226 - Density = 0.9908 - DV/DL = -31.8995 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 408000 TIME(PS) = 836.000 TEMP(K) = 299.78 PRESS = 0.0 - Etot = -15489.9689 EKtot = 3544.5808 EPtot = -19034.5497 - BOND = 17.2983 ANGLE = 25.1960 DIHED = 16.3401 - 1-4 NB = 14.5898 1-4 EEL = -637.1413 VDWAALS = 2864.9803 - EELEC = -21335.8130 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59912.0226 - Density = 0.9920 - DV/DL = -31.8995 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 376.94 - SC_Etot= 7.8651 SC_EKtot= 7.8651 SC_EPtot = 0.0000 - SC_BOND= 4.2559 SC_ANGLE= 4.9602 SC_DIHED = 3.1509 - SC_14NB= 0.2377 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 409000 TIME(PS) = 838.000 TEMP(K) = 297.43 PRESS = 0.0 - Etot = -15546.8812 EKtot = 3510.5303 EPtot = -19057.4114 - BOND = 15.5803 ANGLE = 21.4019 DIHED = 10.9004 - 1-4 NB = 16.5963 1-4 EEL = -638.4906 VDWAALS = 2785.4041 - EELEC = -21268.8038 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60370.5380 - Density = 0.9833 - DV/DL = -38.4264 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 409000 TIME(PS) = 838.000 TEMP(K) = 297.04 PRESS = 0.0 - Etot = -15545.2181 EKtot = 3512.1934 EPtot = -19057.4114 - BOND = 15.5803 ANGLE = 21.4019 DIHED = 10.9004 - 1-4 NB = 16.5963 1-4 EEL = -638.4906 VDWAALS = 2785.4041 - EELEC = -21268.8038 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60370.5380 - Density = 0.9845 - DV/DL = -38.4264 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 108.91 - SC_Etot= 2.2725 SC_EKtot= 2.2725 SC_EPtot = 0.0000 - SC_BOND= 2.8597 SC_ANGLE= 3.4914 SC_DIHED = 4.7144 - SC_14NB= 0.3340 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 410000 TIME(PS) = 840.000 TEMP(K) = 290.47 PRESS = 0.0 - Etot = -15498.7410 EKtot = 3428.4224 EPtot = -18927.1633 - BOND = 27.4675 ANGLE = 17.3597 DIHED = 23.4461 - 1-4 NB = 16.1727 1-4 EEL = -651.7105 VDWAALS = 2657.0962 - EELEC = -21016.9951 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60413.7575 - Density = 0.9826 - DV/DL = -34.4447 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 410000 TIME(PS) = 840.000 TEMP(K) = 290.16 PRESS = 0.0 - Etot = -15496.3362 EKtot = 3430.8271 EPtot = -18927.1633 - BOND = 27.4675 ANGLE = 17.3597 DIHED = 23.4461 - 1-4 NB = 16.1727 1-4 EEL = -651.7105 VDWAALS = 2657.0962 - EELEC = -21016.9951 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60413.7575 - Density = 0.9838 - DV/DL = -34.4447 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 140.04 - SC_Etot= 2.9220 SC_EKtot= 2.9220 SC_EPtot = 0.0000 - SC_BOND= 1.5464 SC_ANGLE= 4.3393 SC_DIHED = 5.3279 - SC_14NB= 0.2838 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 411000 TIME(PS) = 842.000 TEMP(K) = 297.74 PRESS = 0.0 - Etot = -15550.4376 EKtot = 3514.1526 EPtot = -19064.5902 - BOND = 19.0369 ANGLE = 26.1179 DIHED = 16.6723 - 1-4 NB = 13.1771 1-4 EEL = -634.9912 VDWAALS = 2830.0346 - EELEC = -21334.6377 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60315.0317 - Density = 0.9842 - DV/DL = -40.9606 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 411000 TIME(PS) = 842.000 TEMP(K) = 297.71 PRESS = 0.0 - Etot = -15544.5323 EKtot = 3520.0579 EPtot = -19064.5902 - BOND = 19.0369 ANGLE = 26.1179 DIHED = 16.6723 - 1-4 NB = 13.1771 1-4 EEL = -634.9912 VDWAALS = 2830.0346 - EELEC = -21334.6377 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60315.0317 - Density = 0.9854 - DV/DL = -40.9606 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 290.97 - SC_Etot= 6.0713 SC_EKtot= 6.0713 SC_EPtot = 0.0000 - SC_BOND= 1.9687 SC_ANGLE= 1.6729 SC_DIHED = 5.7003 - SC_14NB= 0.7952 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 412000 TIME(PS) = 844.000 TEMP(K) = 295.74 PRESS = 0.0 - Etot = -15526.2182 EKtot = 3490.6147 EPtot = -19016.8330 - BOND = 16.8460 ANGLE = 23.0741 DIHED = 17.8671 - 1-4 NB = 15.1743 1-4 EEL = -638.4931 VDWAALS = 2684.4183 - EELEC = -21135.7197 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59810.5398 - Density = 0.9925 - DV/DL = -36.6620 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 412000 TIME(PS) = 844.000 TEMP(K) = 295.97 PRESS = 0.0 - Etot = -15517.2895 EKtot = 3499.5435 EPtot = -19016.8330 - BOND = 16.8460 ANGLE = 23.0741 DIHED = 17.8671 - 1-4 NB = 15.1743 1-4 EEL = -638.4931 VDWAALS = 2684.4183 - EELEC = -21135.7197 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59810.5398 - Density = 0.9937 - DV/DL = -36.6620 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 510.70 - SC_Etot= 10.6559 SC_EKtot= 10.6559 SC_EPtot = 0.0000 - SC_BOND= 0.8382 SC_ANGLE= 2.8275 SC_DIHED = 6.9201 - SC_14NB= 0.6587 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 413000 TIME(PS) = 846.000 TEMP(K) = 295.98 PRESS = 0.0 - Etot = -15486.7581 EKtot = 3493.3958 EPtot = -18980.1539 - BOND = 15.1775 ANGLE = 16.8580 DIHED = 24.8689 - 1-4 NB = 13.3566 1-4 EEL = -639.7573 VDWAALS = 2802.9177 - EELEC = -21213.5753 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60418.8142 - Density = 0.9825 - DV/DL = -32.0755 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 413000 TIME(PS) = 846.000 TEMP(K) = 296.12 PRESS = 0.0 - Etot = -15478.9495 EKtot = 3501.2043 EPtot = -18980.1539 - BOND = 15.1775 ANGLE = 16.8580 DIHED = 24.8689 - 1-4 NB = 13.3566 1-4 EEL = -639.7573 VDWAALS = 2802.9177 - EELEC = -21213.5753 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60418.8142 - Density = 0.9837 - DV/DL = -32.0755 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 403.84 - SC_Etot= 8.4264 SC_EKtot= 8.4264 SC_EPtot = 0.0000 - SC_BOND= 3.9054 SC_ANGLE= 3.5465 SC_DIHED = 5.2609 - SC_14NB= 0.6162 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 414000 TIME(PS) = 848.000 TEMP(K) = 295.10 PRESS = 0.0 - Etot = -15386.3900 EKtot = 3483.0789 EPtot = -18869.4689 - BOND = 19.3039 ANGLE = 17.7606 DIHED = 11.6710 - 1-4 NB = 15.9673 1-4 EEL = -639.0085 VDWAALS = 2655.0199 - EELEC = -20950.1829 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61035.9105 - Density = 0.9725 - DV/DL = -13.9541 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 414000 TIME(PS) = 848.000 TEMP(K) = 294.94 PRESS = 0.0 - Etot = -15382.2066 EKtot = 3487.2622 EPtot = -18869.4689 - BOND = 19.3039 ANGLE = 17.7606 DIHED = 11.6710 - 1-4 NB = 15.9673 1-4 EEL = -639.0085 VDWAALS = 2655.0199 - EELEC = -20950.1829 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61035.9105 - Density = 0.9737 - DV/DL = -13.9541 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 205.02 - SC_Etot= 4.2779 SC_EKtot= 4.2779 SC_EPtot = 0.0000 - SC_BOND= 0.8319 SC_ANGLE= 5.5088 SC_DIHED = 4.7078 - SC_14NB= 0.2985 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 415000 TIME(PS) = 850.000 TEMP(K) = 292.67 PRESS = 0.0 - Etot = -15543.4468 EKtot = 3454.4102 EPtot = -18997.8570 - BOND = 18.6282 ANGLE = 16.7698 DIHED = 27.0338 - 1-4 NB = 15.0998 1-4 EEL = -630.1974 VDWAALS = 2802.3760 - EELEC = -21247.5671 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60534.9372 - Density = 0.9806 - DV/DL = -46.3866 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 415000 TIME(PS) = 850.000 TEMP(K) = 292.61 PRESS = 0.0 - Etot = -15538.0528 EKtot = 3459.8042 EPtot = -18997.8570 - BOND = 18.6282 ANGLE = 16.7698 DIHED = 27.0338 - 1-4 NB = 15.0998 1-4 EEL = -630.1974 VDWAALS = 2802.3760 - EELEC = -21247.5671 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60534.9372 - Density = 0.9818 - DV/DL = -46.3866 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 264.47 - SC_Etot= 5.5182 SC_EKtot= 5.5182 SC_EPtot = 0.0000 - SC_BOND= 2.1325 SC_ANGLE= 2.9251 SC_DIHED = 7.9166 - SC_14NB= 0.9564 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 416000 TIME(PS) = 852.000 TEMP(K) = 297.29 PRESS = 0.0 - Etot = -15546.1508 EKtot = 3508.8477 EPtot = -19054.9985 - BOND = 21.9508 ANGLE = 22.1573 DIHED = 11.5296 - 1-4 NB = 14.4158 1-4 EEL = -639.0862 VDWAALS = 2732.0391 - EELEC = -21218.0049 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60885.8698 - Density = 0.9749 - DV/DL = -43.5614 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 416000 TIME(PS) = 852.000 TEMP(K) = 297.15 PRESS = 0.0 - Etot = -15541.5210 EKtot = 3513.4775 EPtot = -19054.9985 - BOND = 21.9508 ANGLE = 22.1573 DIHED = 11.5296 - 1-4 NB = 14.4158 1-4 EEL = -639.0862 VDWAALS = 2732.0391 - EELEC = -21218.0049 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60885.8698 - Density = 0.9761 - DV/DL = -43.5614 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 235.67 - SC_Etot= 4.9174 SC_EKtot= 4.9174 SC_EPtot = 0.0000 - SC_BOND= 4.0423 SC_ANGLE= 1.1268 SC_DIHED = 5.2034 - SC_14NB= 0.3552 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 417000 TIME(PS) = 854.000 TEMP(K) = 292.51 PRESS = 0.0 - Etot = -15543.3589 EKtot = 3452.5142 EPtot = -18995.8730 - BOND = 19.0690 ANGLE = 20.9276 DIHED = 16.8698 - 1-4 NB = 13.0092 1-4 EEL = -637.4200 VDWAALS = 2684.5627 - EELEC = -21112.8912 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60542.8250 - Density = 0.9805 - DV/DL = -32.7386 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 417000 TIME(PS) = 854.000 TEMP(K) = 292.63 PRESS = 0.0 - Etot = -15535.9338 EKtot = 3459.9392 EPtot = -18995.8730 - BOND = 19.0690 ANGLE = 20.9276 DIHED = 16.8698 - 1-4 NB = 13.0092 1-4 EEL = -637.4200 VDWAALS = 2684.5627 - EELEC = -21112.8912 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60542.8250 - Density = 0.9817 - DV/DL = -32.7386 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 389.25 - SC_Etot= 8.1219 SC_EKtot= 8.1219 SC_EPtot = 0.0000 - SC_BOND= 2.1649 SC_ANGLE= 2.7999 SC_DIHED = 3.8407 - SC_14NB= 1.4461 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 418000 TIME(PS) = 856.000 TEMP(K) = 294.55 PRESS = 0.0 - Etot = -15459.7556 EKtot = 3476.5913 EPtot = -18936.3469 - BOND = 18.9416 ANGLE = 18.2611 DIHED = 11.3307 - 1-4 NB = 16.7865 1-4 EEL = -641.8057 VDWAALS = 2783.8105 - EELEC = -21143.6715 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60234.3734 - Density = 0.9855 - DV/DL = -41.8110 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 418000 TIME(PS) = 856.000 TEMP(K) = 294.46 PRESS = 0.0 - Etot = -15454.7207 EKtot = 3481.6262 EPtot = -18936.3469 - BOND = 18.9416 ANGLE = 18.2611 DIHED = 11.3307 - 1-4 NB = 16.7865 1-4 EEL = -641.8057 VDWAALS = 2783.8105 - EELEC = -21143.6715 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60234.3734 - Density = 0.9867 - DV/DL = -41.8110 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 307.78 - SC_Etot= 6.4219 SC_EKtot= 6.4219 SC_EPtot = 0.0000 - SC_BOND= 2.7224 SC_ANGLE= 5.5221 SC_DIHED = 5.6612 - SC_14NB= 1.2971 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 419000 TIME(PS) = 858.000 TEMP(K) = 302.28 PRESS = 0.0 - Etot = -15470.7621 EKtot = 3567.7598 EPtot = -19038.5219 - BOND = 16.4126 ANGLE = 21.1982 DIHED = 12.3615 - 1-4 NB = 14.8406 1-4 EEL = -636.1372 VDWAALS = 2743.1584 - EELEC = -21210.3560 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59971.0849 - Density = 0.9898 - DV/DL = -35.3184 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 419000 TIME(PS) = 858.000 TEMP(K) = 302.03 PRESS = 0.0 - Etot = -15467.3607 EKtot = 3571.1611 EPtot = -19038.5219 - BOND = 16.4126 ANGLE = 21.1982 DIHED = 12.3615 - 1-4 NB = 14.8406 1-4 EEL = -636.1372 VDWAALS = 2743.1584 - EELEC = -21210.3560 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59971.0849 - Density = 0.9910 - DV/DL = -35.3184 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 203.52 - SC_Etot= 4.2466 SC_EKtot= 4.2466 SC_EPtot = 0.0000 - SC_BOND= 0.6189 SC_ANGLE= 1.7659 SC_DIHED = 7.8910 - SC_14NB= 0.7157 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 420000 TIME(PS) = 860.000 TEMP(K) = 297.66 PRESS = 0.0 - Etot = -15409.0017 EKtot = 3513.2095 EPtot = -18922.2112 - BOND = 26.5873 ANGLE = 19.2458 DIHED = 16.2238 - 1-4 NB = 15.9002 1-4 EEL = -650.5801 VDWAALS = 2775.5552 - EELEC = -21125.1434 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60353.5659 - Density = 0.9835 - DV/DL = -42.1050 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 420000 TIME(PS) = 860.000 TEMP(K) = 297.59 PRESS = 0.0 - Etot = -15403.5959 EKtot = 3518.6152 EPtot = -18922.2112 - BOND = 26.5873 ANGLE = 19.2458 DIHED = 16.2238 - 1-4 NB = 15.9002 1-4 EEL = -650.5801 VDWAALS = 2775.5552 - EELEC = -21125.1434 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60353.5659 - Density = 0.9847 - DV/DL = -42.1050 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 274.44 - SC_Etot= 5.7263 SC_EKtot= 5.7263 SC_EPtot = 0.0000 - SC_BOND= 3.1583 SC_ANGLE= 2.2307 SC_DIHED = 6.0275 - SC_14NB= 0.6064 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 421000 TIME(PS) = 862.000 TEMP(K) = 302.65 PRESS = 0.0 - Etot = -15349.0313 EKtot = 3572.1670 EPtot = -18921.1983 - BOND = 20.7351 ANGLE = 23.5421 DIHED = 14.4251 - 1-4 NB = 19.5280 1-4 EEL = -637.5736 VDWAALS = 2858.2769 - EELEC = -21220.1320 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60328.2075 - Density = 0.9839 - DV/DL = -41.6189 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 421000 TIME(PS) = 862.000 TEMP(K) = 302.48 PRESS = 0.0 - Etot = -15344.7957 EKtot = 3576.4026 EPtot = -18921.1983 - BOND = 20.7351 ANGLE = 23.5421 DIHED = 14.4251 - 1-4 NB = 19.5280 1-4 EEL = -637.5736 VDWAALS = 2858.2769 - EELEC = -21220.1320 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60328.2075 - Density = 0.9852 - DV/DL = -41.6189 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 235.77 - SC_Etot= 4.9196 SC_EKtot= 4.9196 SC_EPtot = 0.0000 - SC_BOND= 4.4871 SC_ANGLE= 6.8154 SC_DIHED = 3.7474 - SC_14NB= 0.3448 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 422000 TIME(PS) = 864.000 TEMP(K) = 299.74 PRESS = 0.0 - Etot = -15415.2712 EKtot = 3537.8647 EPtot = -18953.1360 - BOND = 24.6972 ANGLE = 25.8435 DIHED = 14.6836 - 1-4 NB = 12.3411 1-4 EEL = -641.6543 VDWAALS = 2805.7974 - EELEC = -21194.8445 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59819.7896 - Density = 0.9923 - DV/DL = -28.0956 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 422000 TIME(PS) = 864.000 TEMP(K) = 299.68 PRESS = 0.0 - Etot = -15409.7649 EKtot = 3543.3711 EPtot = -18953.1360 - BOND = 24.6972 ANGLE = 25.8435 DIHED = 14.6836 - 1-4 NB = 12.3411 1-4 EEL = -641.6543 VDWAALS = 2805.7974 - EELEC = -21194.8445 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59819.7896 - Density = 0.9935 - DV/DL = -28.0956 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 293.77 - SC_Etot= 6.1297 SC_EKtot= 6.1297 SC_EPtot = 0.0000 - SC_BOND= 2.9497 SC_ANGLE= 4.1696 SC_DIHED = 5.1987 - SC_14NB= 1.3099 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 423000 TIME(PS) = 866.000 TEMP(K) = 304.22 PRESS = 0.0 - Etot = -15396.5418 EKtot = 3590.6890 EPtot = -18987.2308 - BOND = 28.7317 ANGLE = 15.8463 DIHED = 17.7110 - 1-4 NB = 16.6945 1-4 EEL = -645.1114 VDWAALS = 2786.3281 - EELEC = -21207.4310 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59632.5679 - Density = 0.9954 - DV/DL = -49.8928 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 423000 TIME(PS) = 866.000 TEMP(K) = 304.02 PRESS = 0.0 - Etot = -15392.5194 EKtot = 3594.7114 EPtot = -18987.2308 - BOND = 28.7317 ANGLE = 15.8463 DIHED = 17.7110 - 1-4 NB = 16.6945 1-4 EEL = -645.1114 VDWAALS = 2786.3281 - EELEC = -21207.4310 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59632.5679 - Density = 0.9967 - DV/DL = -49.8928 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 212.27 - SC_Etot= 4.4291 SC_EKtot= 4.4291 SC_EPtot = 0.0000 - SC_BOND= 3.7159 SC_ANGLE= 4.3332 SC_DIHED = 3.5597 - SC_14NB= 0.3123 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 424000 TIME(PS) = 868.000 TEMP(K) = 293.85 PRESS = 0.0 - Etot = -15679.2472 EKtot = 3468.2480 EPtot = -19147.4953 - BOND = 17.3580 ANGLE = 16.2654 DIHED = 23.1411 - 1-4 NB = 15.3361 1-4 EEL = -638.0094 VDWAALS = 2656.4274 - EELEC = -21238.0140 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59691.6892 - Density = 0.9944 - DV/DL = -45.3210 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 424000 TIME(PS) = 868.000 TEMP(K) = 293.83 PRESS = 0.0 - Etot = -15673.2902 EKtot = 3474.2051 EPtot = -19147.4953 - BOND = 17.3580 ANGLE = 16.2654 DIHED = 23.1411 - 1-4 NB = 15.3361 1-4 EEL = -638.0094 VDWAALS = 2656.4274 - EELEC = -21238.0140 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59691.6892 - Density = 0.9957 - DV/DL = -45.3210 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 305.82 - SC_Etot= 6.3811 SC_EKtot= 6.3811 SC_EPtot = 0.0000 - SC_BOND= 4.5275 SC_ANGLE= 3.3356 SC_DIHED = 5.3465 - SC_14NB= 0.7037 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 425000 TIME(PS) = 870.000 TEMP(K) = 298.69 PRESS = 0.0 - Etot = -15508.7155 EKtot = 3525.4331 EPtot = -19034.1486 - BOND = 16.3606 ANGLE = 24.8729 DIHED = 24.5285 - 1-4 NB = 14.2254 1-4 EEL = -640.1492 VDWAALS = 2749.5602 - EELEC = -21223.5471 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60528.3568 - Density = 0.9807 - DV/DL = -33.1062 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 425000 TIME(PS) = 870.000 TEMP(K) = 298.70 PRESS = 0.0 - Etot = -15502.3820 EKtot = 3531.7666 EPtot = -19034.1486 - BOND = 16.3606 ANGLE = 24.8729 DIHED = 24.5285 - 1-4 NB = 14.2254 1-4 EEL = -640.1492 VDWAALS = 2749.5602 - EELEC = -21223.5471 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60528.3568 - Density = 0.9819 - DV/DL = -33.1062 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 334.35 - SC_Etot= 6.9765 SC_EKtot= 6.9765 SC_EPtot = 0.0000 - SC_BOND= 2.8965 SC_ANGLE= 5.8416 SC_DIHED = 4.0479 - SC_14NB= 0.3178 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 426000 TIME(PS) = 872.000 TEMP(K) = 301.02 PRESS = 0.0 - Etot = -15571.4735 EKtot = 3552.9077 EPtot = -19124.3813 - BOND = 14.9759 ANGLE = 19.1242 DIHED = 19.0833 - 1-4 NB = 14.8398 1-4 EEL = -634.0577 VDWAALS = 2760.0402 - EELEC = -21318.3869 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59811.7856 - Density = 0.9924 - DV/DL = -37.6409 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 426000 TIME(PS) = 872.000 TEMP(K) = 301.11 PRESS = 0.0 - Etot = -15564.1361 EKtot = 3560.2451 EPtot = -19124.3813 - BOND = 14.9759 ANGLE = 19.1242 DIHED = 19.0833 - 1-4 NB = 14.8398 1-4 EEL = -634.0577 VDWAALS = 2760.0402 - EELEC = -21318.3869 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59811.7856 - Density = 0.9937 - DV/DL = -37.6409 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 377.25 - SC_Etot= 7.8715 SC_EKtot= 7.8715 SC_EPtot = 0.0000 - SC_BOND= 0.6508 SC_ANGLE= 1.8419 SC_DIHED = 6.2275 - SC_14NB= 0.6831 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 427000 TIME(PS) = 874.000 TEMP(K) = 294.54 PRESS = 0.0 - Etot = -15529.2195 EKtot = 3476.4910 EPtot = -19005.7105 - BOND = 21.4954 ANGLE = 21.2712 DIHED = 17.7846 - 1-4 NB = 15.2008 1-4 EEL = -637.2118 VDWAALS = 2701.7546 - EELEC = -21146.0053 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59911.0473 - Density = 0.9908 - DV/DL = -19.7909 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 427000 TIME(PS) = 874.000 TEMP(K) = 294.61 PRESS = 0.0 - Etot = -15522.2825 EKtot = 3483.4280 EPtot = -19005.7105 - BOND = 21.4954 ANGLE = 21.2712 DIHED = 17.7846 - 1-4 NB = 15.2008 1-4 EEL = -637.2118 VDWAALS = 2701.7546 - EELEC = -21146.0053 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59911.0473 - Density = 0.9920 - DV/DL = -19.7909 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 368.67 - SC_Etot= 7.6924 SC_EKtot= 7.6924 SC_EPtot = 0.0000 - SC_BOND= 4.9758 SC_ANGLE= 3.2856 SC_DIHED = 3.3653 - SC_14NB= 0.6064 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 428000 TIME(PS) = 876.000 TEMP(K) = 296.02 PRESS = 0.0 - Etot = -15621.6760 EKtot = 3493.8838 EPtot = -19115.5598 - BOND = 27.6036 ANGLE = 18.0490 DIHED = 28.3079 - 1-4 NB = 14.0502 1-4 EEL = -638.3711 VDWAALS = 2852.1168 - EELEC = -21417.3162 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59704.3309 - Density = 0.9942 - DV/DL = -35.2710 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 428000 TIME(PS) = 876.000 TEMP(K) = 295.95 PRESS = 0.0 - Etot = -15616.2722 EKtot = 3499.2876 EPtot = -19115.5598 - BOND = 27.6036 ANGLE = 18.0490 DIHED = 28.3079 - 1-4 NB = 14.0502 1-4 EEL = -638.3711 VDWAALS = 2852.1168 - EELEC = -21417.3162 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59704.3309 - Density = 0.9955 - DV/DL = -35.2710 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 274.50 - SC_Etot= 5.7276 SC_EKtot= 5.7276 SC_EPtot = 0.0000 - SC_BOND= 5.0651 SC_ANGLE= 4.8793 SC_DIHED = 3.2539 - SC_14NB= 0.4097 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 429000 TIME(PS) = 878.000 TEMP(K) = 303.56 PRESS = 0.0 - Etot = -15463.6904 EKtot = 3582.8828 EPtot = -19046.5732 - BOND = 14.0263 ANGLE = 21.2739 DIHED = 16.0995 - 1-4 NB = 16.5512 1-4 EEL = -642.9808 VDWAALS = 2775.9087 - EELEC = -21247.4520 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59518.3361 - Density = 0.9973 - DV/DL = -30.3398 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 429000 TIME(PS) = 878.000 TEMP(K) = 303.49 PRESS = 0.0 - Etot = -15458.1962 EKtot = 3588.3770 EPtot = -19046.5732 - BOND = 14.0263 ANGLE = 21.2739 DIHED = 16.0995 - 1-4 NB = 16.5512 1-4 EEL = -642.9808 VDWAALS = 2775.9087 - EELEC = -21247.4520 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59518.3361 - Density = 0.9986 - DV/DL = -30.3398 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 277.01 - SC_Etot= 5.7800 SC_EKtot= 5.7800 SC_EPtot = 0.0000 - SC_BOND= 1.4666 SC_ANGLE= 3.4884 SC_DIHED = 6.5177 - SC_14NB= 0.2725 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 430000 TIME(PS) = 880.000 TEMP(K) = 295.29 PRESS = 0.0 - Etot = -15435.4030 EKtot = 3485.3394 EPtot = -18920.7424 - BOND = 19.3294 ANGLE = 23.2570 DIHED = 23.4966 - 1-4 NB = 15.0407 1-4 EEL = -640.9014 VDWAALS = 2771.6315 - EELEC = -21132.5961 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60125.4642 - Density = 0.9873 - DV/DL = -34.2526 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 430000 TIME(PS) = 880.000 TEMP(K) = 295.60 PRESS = 0.0 - Etot = -15425.6442 EKtot = 3495.0981 EPtot = -18920.7424 - BOND = 19.3294 ANGLE = 23.2570 DIHED = 23.4966 - 1-4 NB = 15.0407 1-4 EEL = -640.9014 VDWAALS = 2771.6315 - EELEC = -21132.5961 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60125.4642 - Density = 0.9885 - DV/DL = -34.2526 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 489.16 - SC_Etot= 10.2066 SC_EKtot= 10.2066 SC_EPtot = 0.0000 - SC_BOND= 2.8202 SC_ANGLE= 2.6017 SC_DIHED = 6.6008 - SC_14NB= 0.7930 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 431000 TIME(PS) = 882.000 TEMP(K) = 296.41 PRESS = 0.0 - Etot = -15590.2249 EKtot = 3498.5405 EPtot = -19088.7655 - BOND = 18.0032 ANGLE = 15.9721 DIHED = 15.8066 - 1-4 NB = 14.4526 1-4 EEL = -637.4340 VDWAALS = 2636.1529 - EELEC = -21151.7188 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60032.1653 - Density = 0.9888 - DV/DL = -40.5551 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 431000 TIME(PS) = 882.000 TEMP(K) = 296.20 PRESS = 0.0 - Etot = -15586.5824 EKtot = 3502.1831 EPtot = -19088.7655 - BOND = 18.0032 ANGLE = 15.9721 DIHED = 15.8066 - 1-4 NB = 14.4526 1-4 EEL = -637.4340 VDWAALS = 2636.1529 - EELEC = -21151.7188 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60032.1653 - Density = 0.9900 - DV/DL = -40.5551 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 206.22 - SC_Etot= 4.3029 SC_EKtot= 4.3029 SC_EPtot = 0.0000 - SC_BOND= 5.5307 SC_ANGLE= 2.9526 SC_DIHED = 4.8668 - SC_14NB= 0.4650 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 432000 TIME(PS) = 884.000 TEMP(K) = 298.11 PRESS = 0.0 - Etot = -15408.9398 EKtot = 3518.5479 EPtot = -18927.4876 - BOND = 22.3859 ANGLE = 24.0766 DIHED = 18.2760 - 1-4 NB = 15.2498 1-4 EEL = -639.3990 VDWAALS = 2779.9982 - EELEC = -21148.0752 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60150.5450 - Density = 0.9869 - DV/DL = -33.4325 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 432000 TIME(PS) = 884.000 TEMP(K) = 298.01 PRESS = 0.0 - Etot = -15403.9373 EKtot = 3523.5503 EPtot = -18927.4876 - BOND = 22.3859 ANGLE = 24.0766 DIHED = 18.2760 - 1-4 NB = 15.2498 1-4 EEL = -639.3990 VDWAALS = 2779.9982 - EELEC = -21148.0752 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60150.5450 - Density = 0.9881 - DV/DL = -33.4325 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 271.71 - SC_Etot= 5.6694 SC_EKtot= 5.6694 SC_EPtot = 0.0000 - SC_BOND= 7.7615 SC_ANGLE= 2.6859 SC_DIHED = 5.7613 - SC_14NB= 0.3779 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 433000 TIME(PS) = 886.000 TEMP(K) = 295.42 PRESS = 0.0 - Etot = -15419.1213 EKtot = 3486.8149 EPtot = -18905.9363 - BOND = 17.2282 ANGLE = 17.8061 DIHED = 22.9533 - 1-4 NB = 16.4614 1-4 EEL = -642.5610 VDWAALS = 2718.1617 - EELEC = -21055.9860 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60591.7224 - Density = 0.9797 - DV/DL = -24.7928 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 433000 TIME(PS) = 886.000 TEMP(K) = 295.41 PRESS = 0.0 - Etot = -15413.0349 EKtot = 3492.9014 EPtot = -18905.9363 - BOND = 17.2282 ANGLE = 17.8061 DIHED = 22.9533 - 1-4 NB = 16.4614 1-4 EEL = -642.5610 VDWAALS = 2718.1617 - EELEC = -21055.9860 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60591.7224 - Density = 0.9809 - DV/DL = -24.7928 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 312.06 - SC_Etot= 6.5114 SC_EKtot= 6.5114 SC_EPtot = 0.0000 - SC_BOND= 1.8529 SC_ANGLE= 2.9611 SC_DIHED = 3.4726 - SC_14NB= 0.4721 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 434000 TIME(PS) = 888.000 TEMP(K) = 295.24 PRESS = 0.0 - Etot = -15630.9298 EKtot = 3484.6606 EPtot = -19115.5904 - BOND = 21.6318 ANGLE = 19.9750 DIHED = 21.8260 - 1-4 NB = 14.9152 1-4 EEL = -636.8799 VDWAALS = 2872.9962 - EELEC = -21430.0547 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59870.1259 - Density = 0.9915 - DV/DL = -36.9599 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 434000 TIME(PS) = 888.000 TEMP(K) = 295.12 PRESS = 0.0 - Etot = -15626.1632 EKtot = 3489.4272 EPtot = -19115.5904 - BOND = 21.6318 ANGLE = 19.9750 DIHED = 21.8260 - 1-4 NB = 14.9152 1-4 EEL = -636.8799 VDWAALS = 2872.9962 - EELEC = -21430.0547 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59870.1259 - Density = 0.9927 - DV/DL = -36.9599 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 301.46 - SC_Etot= 6.2901 SC_EKtot= 6.2901 SC_EPtot = 0.0000 - SC_BOND= 3.0870 SC_ANGLE= 2.1607 SC_DIHED = 5.6978 - SC_14NB= 0.5398 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 435000 TIME(PS) = 890.000 TEMP(K) = 300.46 PRESS = 0.0 - Etot = -15461.0546 EKtot = 3546.3281 EPtot = -19007.3828 - BOND = 22.2413 ANGLE = 18.8794 DIHED = 20.5052 - 1-4 NB = 16.6467 1-4 EEL = -637.6741 VDWAALS = 2687.0839 - EELEC = -21135.0652 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60145.7596 - Density = 0.9869 - DV/DL = -38.2870 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 435000 TIME(PS) = 890.000 TEMP(K) = 300.45 PRESS = 0.0 - Etot = -15454.9648 EKtot = 3552.4180 EPtot = -19007.3828 - BOND = 22.2413 ANGLE = 18.8794 DIHED = 20.5052 - 1-4 NB = 16.6467 1-4 EEL = -637.6741 VDWAALS = 2687.0839 - EELEC = -21135.0652 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60145.7596 - Density = 0.9881 - DV/DL = -38.2870 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 346.08 - SC_Etot= 7.2211 SC_EKtot= 7.2211 SC_EPtot = 0.0000 - SC_BOND= 0.7397 SC_ANGLE= 3.2903 SC_DIHED = 4.7834 - SC_14NB= 1.4386 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 436000 TIME(PS) = 892.000 TEMP(K) = 303.65 PRESS = 0.0 - Etot = -15535.9639 EKtot = 3583.9463 EPtot = -19119.9101 - BOND = 12.5923 ANGLE = 19.9511 DIHED = 13.6989 - 1-4 NB = 18.6290 1-4 EEL = -634.5427 VDWAALS = 2836.8088 - EELEC = -21387.0475 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60159.8768 - Density = 0.9867 - DV/DL = -44.3439 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 436000 TIME(PS) = 892.000 TEMP(K) = 303.63 PRESS = 0.0 - Etot = -15529.8032 EKtot = 3590.1069 EPtot = -19119.9101 - BOND = 12.5923 ANGLE = 19.9511 DIHED = 13.6989 - 1-4 NB = 18.6290 1-4 EEL = -634.5427 VDWAALS = 2836.8088 - EELEC = -21387.0475 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60159.8768 - Density = 0.9879 - DV/DL = -44.3439 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 330.17 - SC_Etot= 6.8891 SC_EKtot= 6.8891 SC_EPtot = 0.0000 - SC_BOND= 3.9659 SC_ANGLE= 4.1348 SC_DIHED = 5.4870 - SC_14NB= 0.4176 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 437000 TIME(PS) = 894.000 TEMP(K) = 298.41 PRESS = 0.0 - Etot = -15577.5493 EKtot = 3522.0840 EPtot = -19099.6333 - BOND = 24.9137 ANGLE = 15.9999 DIHED = 15.1611 - 1-4 NB = 15.5601 1-4 EEL = -638.0019 VDWAALS = 2688.3350 - EELEC = -21221.6011 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.2090 - Density = 0.9862 - DV/DL = -38.6436 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 437000 TIME(PS) = 894.000 TEMP(K) = 298.80 PRESS = 0.0 - Etot = -15566.6775 EKtot = 3532.9558 EPtot = -19099.6333 - BOND = 24.9137 ANGLE = 15.9999 DIHED = 15.1611 - 1-4 NB = 15.5601 1-4 EEL = -638.0019 VDWAALS = 2688.3350 - EELEC = -21221.6011 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.2090 - Density = 0.9874 - DV/DL = -38.6436 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 548.53 - SC_Etot= 11.4453 SC_EKtot= 11.4453 SC_EPtot = 0.0000 - SC_BOND= 2.2801 SC_ANGLE= 2.1942 SC_DIHED = 5.2734 - SC_14NB= 0.5631 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 438000 TIME(PS) = 896.000 TEMP(K) = 293.90 PRESS = 0.0 - Etot = -15606.6155 EKtot = 3468.9202 EPtot = -19075.5357 - BOND = 17.4118 ANGLE = 17.3526 DIHED = 11.2494 - 1-4 NB = 15.8828 1-4 EEL = -639.9996 VDWAALS = 2629.4789 - EELEC = -21126.9116 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60495.8404 - Density = 0.9812 - DV/DL = -31.5856 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 438000 TIME(PS) = 896.000 TEMP(K) = 293.90 PRESS = 0.0 - Etot = -15600.5764 EKtot = 3474.9592 EPtot = -19075.5357 - BOND = 17.4118 ANGLE = 17.3526 DIHED = 11.2494 - 1-4 NB = 15.8828 1-4 EEL = -639.9996 VDWAALS = 2629.4789 - EELEC = -21126.9116 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60495.8404 - Density = 0.9824 - DV/DL = -31.5856 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 306.69 - SC_Etot= 6.3992 SC_EKtot= 6.3992 SC_EPtot = 0.0000 - SC_BOND= 1.6723 SC_ANGLE= 4.4575 SC_DIHED = 3.2169 - SC_14NB= 1.1533 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 439000 TIME(PS) = 898.000 TEMP(K) = 296.04 PRESS = 0.0 - Etot = -15584.6506 EKtot = 3494.1716 EPtot = -19078.8223 - BOND = 20.3287 ANGLE = 22.5858 DIHED = 25.1423 - 1-4 NB = 15.0223 1-4 EEL = -641.1300 VDWAALS = 2911.6939 - EELEC = -21432.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60526.5558 - Density = 0.9807 - DV/DL = -33.1372 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 439000 TIME(PS) = 898.000 TEMP(K) = 296.07 PRESS = 0.0 - Etot = -15578.0999 EKtot = 3500.7224 EPtot = -19078.8223 - BOND = 20.3287 ANGLE = 22.5858 DIHED = 25.1423 - 1-4 NB = 15.0223 1-4 EEL = -641.1300 VDWAALS = 2911.6939 - EELEC = -21432.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60526.5558 - Density = 0.9819 - DV/DL = -33.1372 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 352.18 - SC_Etot= 7.3483 SC_EKtot= 7.3483 SC_EPtot = 0.0000 - SC_BOND= 8.9251 SC_ANGLE= 1.6655 SC_DIHED = 4.8181 - SC_14NB= 0.7861 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 440000 TIME(PS) = 900.000 TEMP(K) = 300.59 PRESS = 0.0 - Etot = -15405.7127 EKtot = 3547.8547 EPtot = -18953.5674 - BOND = 22.7659 ANGLE = 19.9588 DIHED = 21.5671 - 1-4 NB = 13.6290 1-4 EEL = -636.0042 VDWAALS = 2810.2114 - EELEC = -21205.6955 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59949.0130 - Density = 0.9902 - DV/DL = -50.4891 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 440000 TIME(PS) = 900.000 TEMP(K) = 300.33 PRESS = 0.0 - Etot = -15402.5274 EKtot = 3551.0400 EPtot = -18953.5674 - BOND = 22.7659 ANGLE = 19.9588 DIHED = 21.5671 - 1-4 NB = 13.6290 1-4 EEL = -636.0042 VDWAALS = 2810.2114 - EELEC = -21205.6955 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59949.0130 - Density = 0.9914 - DV/DL = -50.4891 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 191.92 - SC_Etot= 4.0045 SC_EKtot= 4.0045 SC_EPtot = 0.0000 - SC_BOND= 6.2258 SC_ANGLE= 3.1584 SC_DIHED = 6.2510 - SC_14NB= 1.0081 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 441000 TIME(PS) = 902.000 TEMP(K) = 299.58 PRESS = 0.0 - Etot = -15567.4684 EKtot = 3535.8625 EPtot = -19103.3310 - BOND = 26.0195 ANGLE = 19.4370 DIHED = 20.9573 - 1-4 NB = 12.3376 1-4 EEL = -634.0272 VDWAALS = 2894.6108 - EELEC = -21442.6660 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59800.7823 - Density = 0.9926 - DV/DL = -40.9137 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 441000 TIME(PS) = 902.000 TEMP(K) = 299.52 PRESS = 0.0 - Etot = -15561.8454 EKtot = 3541.4856 EPtot = -19103.3310 - BOND = 26.0195 ANGLE = 19.4370 DIHED = 20.9573 - 1-4 NB = 12.3376 1-4 EEL = -634.0272 VDWAALS = 2894.6108 - EELEC = -21442.6660 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59800.7823 - Density = 0.9938 - DV/DL = -40.9137 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 356.79 - SC_Etot= 7.4446 SC_EKtot= 7.4446 SC_EPtot = 0.0000 - SC_BOND= 1.7236 SC_ANGLE= 2.5983 SC_DIHED = 5.3761 - SC_14NB= 0.2279 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 442000 TIME(PS) = 904.000 TEMP(K) = 296.69 PRESS = 0.0 - Etot = -15507.6500 EKtot = 3501.7673 EPtot = -19009.4174 - BOND = 22.3020 ANGLE = 17.2776 DIHED = 17.2577 - 1-4 NB = 14.9509 1-4 EEL = -642.2022 VDWAALS = 2627.5128 - EELEC = -21066.5162 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60084.3402 - Density = 0.9879 - DV/DL = -40.1196 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 442000 TIME(PS) = 904.000 TEMP(K) = 296.78 PRESS = 0.0 - Etot = -15500.3995 EKtot = 3509.0178 EPtot = -19009.4174 - BOND = 22.3020 ANGLE = 17.2776 DIHED = 17.2577 - 1-4 NB = 14.9509 1-4 EEL = -642.2022 VDWAALS = 2627.5128 - EELEC = -21066.5162 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60084.3402 - Density = 0.9892 - DV/DL = -40.1196 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 351.68 - SC_Etot= 7.3381 SC_EKtot= 7.3381 SC_EPtot = 0.0000 - SC_BOND= 4.5893 SC_ANGLE= 2.1734 SC_DIHED = 6.6485 - SC_14NB= 1.0080 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 443000 TIME(PS) = 906.000 TEMP(K) = 296.58 PRESS = 0.0 - Etot = -15550.8472 EKtot = 3500.5344 EPtot = -19051.3817 - BOND = 18.8135 ANGLE = 17.2181 DIHED = 11.6711 - 1-4 NB = 15.0353 1-4 EEL = -639.5879 VDWAALS = 2768.3548 - EELEC = -21242.8866 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60694.2532 - Density = 0.9780 - DV/DL = -46.4175 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 443000 TIME(PS) = 906.000 TEMP(K) = 296.85 PRESS = 0.0 - Etot = -15541.4634 EKtot = 3509.9182 EPtot = -19051.3817 - BOND = 18.8135 ANGLE = 17.2181 DIHED = 11.6711 - 1-4 NB = 15.0353 1-4 EEL = -639.5879 VDWAALS = 2768.3548 - EELEC = -21242.8866 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60694.2532 - Density = 0.9792 - DV/DL = -46.4175 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 494.50 - SC_Etot= 10.3180 SC_EKtot= 10.3180 SC_EPtot = 0.0000 - SC_BOND= 4.6614 SC_ANGLE= 6.9115 SC_DIHED = 6.5157 - SC_14NB= 0.9984 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 444000 TIME(PS) = 908.000 TEMP(K) = 299.27 PRESS = 0.0 - Etot = -15554.7429 EKtot = 3532.2971 EPtot = -19087.0400 - BOND = 19.7594 ANGLE = 23.7825 DIHED = 17.0324 - 1-4 NB = 13.1072 1-4 EEL = -638.0997 VDWAALS = 2735.7665 - EELEC = -21258.3883 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60153.2747 - Density = 0.9868 - DV/DL = -38.0041 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 444000 TIME(PS) = 908.000 TEMP(K) = 299.34 PRESS = 0.0 - Etot = -15547.6482 EKtot = 3539.3918 EPtot = -19087.0400 - BOND = 19.7594 ANGLE = 23.7825 DIHED = 17.0324 - 1-4 NB = 13.1072 1-4 EEL = -638.0997 VDWAALS = 2735.7665 - EELEC = -21258.3883 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60153.2747 - Density = 0.9880 - DV/DL = -38.0041 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 392.08 - SC_Etot= 8.1808 SC_EKtot= 8.1808 SC_EPtot = 0.0000 - SC_BOND= 0.5877 SC_ANGLE= 4.7739 SC_DIHED = 4.2128 - SC_14NB= 1.0545 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 445000 TIME(PS) = 910.000 TEMP(K) = 293.25 PRESS = 0.0 - Etot = -15571.0382 EKtot = 3461.2007 EPtot = -19032.2389 - BOND = 22.3356 ANGLE = 20.1291 DIHED = 19.6171 - 1-4 NB = 13.6924 1-4 EEL = -642.8107 VDWAALS = 2869.6764 - EELEC = -21334.8787 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60220.9312 - Density = 0.9857 - DV/DL = -33.1561 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 445000 TIME(PS) = 910.000 TEMP(K) = 293.28 PRESS = 0.0 - Etot = -15564.5499 EKtot = 3467.6890 EPtot = -19032.2389 - BOND = 22.3356 ANGLE = 20.1291 DIHED = 19.6171 - 1-4 NB = 13.6924 1-4 EEL = -642.8107 VDWAALS = 2869.6764 - EELEC = -21334.8787 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60220.9312 - Density = 0.9869 - DV/DL = -33.1561 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 314.38 - SC_Etot= 6.5597 SC_EKtot= 6.5597 SC_EPtot = 0.0000 - SC_BOND= 1.5985 SC_ANGLE= 2.4204 SC_DIHED = 4.7755 - SC_14NB= 0.8436 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 446000 TIME(PS) = 912.000 TEMP(K) = 306.57 PRESS = 0.0 - Etot = -15316.7610 EKtot = 3618.4492 EPtot = -18935.2102 - BOND = 20.4396 ANGLE = 22.9877 DIHED = 9.3166 - 1-4 NB = 14.1380 1-4 EEL = -645.3314 VDWAALS = 2740.7681 - EELEC = -21097.5288 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60239.2402 - Density = 0.9854 - DV/DL = -33.4128 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 446000 TIME(PS) = 912.000 TEMP(K) = 306.58 PRESS = 0.0 - Etot = -15310.2724 EKtot = 3624.9377 EPtot = -18935.2102 - BOND = 20.4396 ANGLE = 22.9877 DIHED = 9.3166 - 1-4 NB = 14.1380 1-4 EEL = -645.3314 VDWAALS = 2740.7681 - EELEC = -21097.5288 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60239.2402 - Density = 0.9866 - DV/DL = -33.4128 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 351.75 - SC_Etot= 7.3394 SC_EKtot= 7.3394 SC_EPtot = 0.0000 - SC_BOND= 6.5957 SC_ANGLE= 1.8962 SC_DIHED = 5.3029 - SC_14NB= 0.6217 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 447000 TIME(PS) = 914.000 TEMP(K) = 302.45 PRESS = 0.0 - Etot = -15360.5912 EKtot = 3569.7878 EPtot = -18930.3791 - BOND = 22.7108 ANGLE = 26.6992 DIHED = 15.3084 - 1-4 NB = 14.1001 1-4 EEL = -643.3577 VDWAALS = 2828.9946 - EELEC = -21194.8344 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59690.9228 - Density = 0.9945 - DV/DL = -26.7713 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 447000 TIME(PS) = 914.000 TEMP(K) = 302.63 PRESS = 0.0 - Etot = -15352.1415 EKtot = 3578.2375 EPtot = -18930.3791 - BOND = 22.7108 ANGLE = 26.6992 DIHED = 15.3084 - 1-4 NB = 14.1001 1-4 EEL = -643.3577 VDWAALS = 2828.9946 - EELEC = -21194.8344 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59690.9228 - Density = 0.9957 - DV/DL = -26.7713 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 412.10 - SC_Etot= 8.5986 SC_EKtot= 8.5986 SC_EPtot = 0.0000 - SC_BOND= 2.2565 SC_ANGLE= 4.0656 SC_DIHED = 4.9485 - SC_14NB= 0.5065 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 448000 TIME(PS) = 916.000 TEMP(K) = 303.87 PRESS = 0.0 - Etot = -15432.6240 EKtot = 3586.6011 EPtot = -19019.2251 - BOND = 24.9414 ANGLE = 16.8318 DIHED = 18.5891 - 1-4 NB = 15.0351 1-4 EEL = -641.5175 VDWAALS = 2790.7051 - EELEC = -21243.8100 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60234.4111 - Density = 0.9855 - DV/DL = -36.8408 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 448000 TIME(PS) = 916.000 TEMP(K) = 303.76 PRESS = 0.0 - Etot = -15427.6547 EKtot = 3591.5703 EPtot = -19019.2251 - BOND = 24.9414 ANGLE = 16.8318 DIHED = 18.5891 - 1-4 NB = 15.0351 1-4 EEL = -641.5175 VDWAALS = 2790.7051 - EELEC = -21243.8100 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60234.4111 - Density = 0.9867 - DV/DL = -36.8408 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 268.99 - SC_Etot= 5.6125 SC_EKtot= 5.6125 SC_EPtot = 0.0000 - SC_BOND= 2.6181 SC_ANGLE= 2.2671 SC_DIHED = 3.9263 - SC_14NB= 0.5157 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 449000 TIME(PS) = 918.000 TEMP(K) = 301.99 PRESS = 0.0 - Etot = -15526.3362 EKtot = 3564.4216 EPtot = -19090.7578 - BOND = 19.2891 ANGLE = 18.4420 DIHED = 11.4814 - 1-4 NB = 18.0051 1-4 EEL = -641.4698 VDWAALS = 2694.3190 - EELEC = -21210.8247 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60447.6771 - Density = 0.9820 - DV/DL = -38.5353 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 449000 TIME(PS) = 918.000 TEMP(K) = 301.92 PRESS = 0.0 - Etot = -15520.8652 EKtot = 3569.8926 EPtot = -19090.7578 - BOND = 19.2891 ANGLE = 18.4420 DIHED = 11.4814 - 1-4 NB = 18.0051 1-4 EEL = -641.4698 VDWAALS = 2694.3190 - EELEC = -21210.8247 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60447.6771 - Density = 0.9832 - DV/DL = -38.5353 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 268.53 - SC_Etot= 5.6031 SC_EKtot= 5.6031 SC_EPtot = 0.0000 - SC_BOND= 3.6388 SC_ANGLE= 1.1932 SC_DIHED = 4.9330 - SC_14NB= 0.3772 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 298.80 PRESS = 0.0 - Etot = -15504.3680 EKtot = 3526.6685 EPtot = -19031.0364 - BOND = 15.3676 ANGLE = 18.8437 DIHED = 20.5383 - 1-4 NB = 14.0422 1-4 EEL = -639.2343 VDWAALS = 2700.4543 - EELEC = -21161.0483 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60351.3379 - Density = 0.9836 - DV/DL = -40.8691 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 298.67 PRESS = 0.0 - Etot = -15499.6085 EKtot = 3531.4280 EPtot = -19031.0364 - BOND = 15.3676 ANGLE = 18.8437 DIHED = 20.5383 - 1-4 NB = 14.0422 1-4 EEL = -639.2343 VDWAALS = 2700.4543 - EELEC = -21161.0483 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60351.3379 - Density = 0.9848 - DV/DL = -40.8691 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 237.74 - SC_Etot= 4.9605 SC_EKtot= 4.9605 SC_EPtot = 0.0000 - SC_BOND= 1.3263 SC_ANGLE= 7.8791 SC_DIHED = 4.1469 - SC_14NB= 0.3254 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 298.38 PRESS = 0.0 - Etot = -15495.6661 EKtot = 3521.7760 EPtot = -19017.4421 - BOND = 20.4611 ANGLE = 20.3617 DIHED = 16.8619 - 1-4 NB = 14.8830 1-4 EEL = -640.6302 VDWAALS = 2776.1510 - EELEC = -21225.5306 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60160.2484 - Density = 0.9867 - DV/DL = -35.6335 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.85 PRESS = 0.0 - Etot = 82.1531 EKtot = 45.4878 EPtot = 67.5328 - BOND = 3.7982 ANGLE = 3.5596 DIHED = 3.6419 - 1-4 NB = 1.4190 1-4 EEL = 4.3232 VDWAALS = 67.6336 - EELEC = 108.7188 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 317.8580 - Density = 0.0052 - DV/DL = 7.4989 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 298.33 PRESS = 0.0 - Etot = -15490.0251 EKtot = 3527.4170 EPtot = -19017.4421 - BOND = 20.4611 ANGLE = 20.3617 DIHED = 16.8619 - 1-4 NB = 14.8830 1-4 EEL = -640.6302 VDWAALS = 2776.1510 - EELEC = -21225.5306 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60160.2484 - Density = 0.9879 - DV/DL = -35.6335 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 304.44 - SC_Etot= 18.2758 SC_EKtot= 6.3523 SC_EPtot = 11.9235 - SC_BOND= 2.8145 SC_ANGLE= 3.4468 SC_DIHED = 5.1707 - SC_14NB= 0.6111 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.85 PRESS = 0.0 - Etot = 82.1697 EKtot = 45.5130 EPtot = 67.5328 - BOND = 3.7982 ANGLE = 3.5596 DIHED = 3.6419 - 1-4 NB = 1.4190 1-4 EEL = 4.3232 VDWAALS = 67.6336 - EELEC = 108.7188 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 317.8580 - Density = 0.0052 - DV/DL = 7.4989 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 95.84 - SC_Etot= 3.4709 SC_EKtot= 1.9997 SC_EPtot = 2.7661 - SC_BOND= 1.5265 SC_ANGLE= 1.4823 SC_DIHED = 1.4229 - SC_14NB= 0.2853 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.85 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -35.2757 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3353 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -35.2757 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 451000 TIME(PS) = 922.000 TEMP(K) = 299.09 PRESS = 0.0 - Etot = -15461.6118 EKtot = 3530.1633 EPtot = -18991.7751 - BOND = 17.8775 ANGLE = 22.6828 DIHED = 10.1833 - 1-4 NB = 17.4072 1-4 EEL = -640.7083 VDWAALS = 2806.4240 - EELEC = -21225.6416 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59669.1779 - Density = 0.9948 - DV/DL = -41.5138 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 451000 TIME(PS) = 922.000 TEMP(K) = 299.06 PRESS = 0.0 - Etot = -15455.8042 EKtot = 3535.9709 EPtot = -18991.7751 - BOND = 17.8775 ANGLE = 22.6828 DIHED = 10.1833 - 1-4 NB = 17.4072 1-4 EEL = -640.7083 VDWAALS = 2806.4240 - EELEC = -21225.6416 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59669.1779 - Density = 0.9960 - DV/DL = -41.5138 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 330.10 - SC_Etot= 6.8878 SC_EKtot= 6.8878 SC_EPtot = 0.0000 - SC_BOND= 3.0094 SC_ANGLE= 2.5938 SC_DIHED = 5.8195 - SC_14NB= 0.6732 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 452000 TIME(PS) = 924.000 TEMP(K) = 304.57 PRESS = 0.0 - Etot = -15367.8656 EKtot = 3594.8271 EPtot = -18962.6927 - BOND = 18.2664 ANGLE = 18.5723 DIHED = 15.5988 - 1-4 NB = 14.1753 1-4 EEL = -643.2271 VDWAALS = 2727.2816 - EELEC = -21113.3601 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59559.6666 - Density = 0.9966 - DV/DL = -44.0034 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 452000 TIME(PS) = 924.000 TEMP(K) = 304.57 PRESS = 0.0 - Etot = -15361.5555 EKtot = 3601.1372 EPtot = -18962.6927 - BOND = 18.2664 ANGLE = 18.5723 DIHED = 15.5988 - 1-4 NB = 14.1753 1-4 EEL = -643.2271 VDWAALS = 2727.2816 - EELEC = -21113.3601 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59559.6666 - Density = 0.9979 - DV/DL = -44.0034 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 319.88 - SC_Etot= 6.6744 SC_EKtot= 6.6744 SC_EPtot = 0.0000 - SC_BOND= 0.6323 SC_ANGLE= 3.0786 SC_DIHED = 5.6004 - SC_14NB= 0.2870 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 453000 TIME(PS) = 926.000 TEMP(K) = 304.87 PRESS = 0.0 - Etot = -15483.6335 EKtot = 3598.3479 EPtot = -19081.9814 - BOND = 23.3959 ANGLE = 21.2926 DIHED = 14.3887 - 1-4 NB = 15.1793 1-4 EEL = -640.1470 VDWAALS = 2858.3017 - EELEC = -21374.3926 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59817.0375 - Density = 0.9924 - DV/DL = -33.8549 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 453000 TIME(PS) = 926.000 TEMP(K) = 304.95 PRESS = 0.0 - Etot = -15476.3650 EKtot = 3605.6165 EPtot = -19081.9814 - BOND = 23.3959 ANGLE = 21.2926 DIHED = 14.3887 - 1-4 NB = 15.1793 1-4 EEL = -640.1470 VDWAALS = 2858.3017 - EELEC = -21374.3926 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59817.0375 - Density = 0.9936 - DV/DL = -33.8549 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 365.07 - SC_Etot= 7.6173 SC_EKtot= 7.6173 SC_EPtot = 0.0000 - SC_BOND= 4.1331 SC_ANGLE= 3.7078 SC_DIHED = 3.6332 - SC_14NB= 0.4610 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 454000 TIME(PS) = 928.000 TEMP(K) = 295.46 PRESS = 0.0 - Etot = -15479.3828 EKtot = 3487.3496 EPtot = -18966.7325 - BOND = 22.6925 ANGLE = 18.1670 DIHED = 16.7703 - 1-4 NB = 12.9873 1-4 EEL = -636.8369 VDWAALS = 2742.1402 - EELEC = -21142.6530 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59995.4034 - Density = 0.9894 - DV/DL = -19.2817 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 454000 TIME(PS) = 928.000 TEMP(K) = 295.06 PRESS = 0.0 - Etot = -15477.9746 EKtot = 3488.7578 EPtot = -18966.7325 - BOND = 22.6925 ANGLE = 18.1670 DIHED = 16.7703 - 1-4 NB = 12.9873 1-4 EEL = -636.8369 VDWAALS = 2742.1402 - EELEC = -21142.6530 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59995.4034 - Density = 0.9906 - DV/DL = -19.2817 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 110.61 - SC_Etot= 2.3080 SC_EKtot= 2.3080 SC_EPtot = 0.0000 - SC_BOND= 3.3083 SC_ANGLE= 2.3421 SC_DIHED = 2.8870 - SC_14NB= 0.5640 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 455000 TIME(PS) = 930.000 TEMP(K) = 296.05 PRESS = 0.0 - Etot = -15553.0228 EKtot = 3494.2881 EPtot = -19047.3109 - BOND = 17.9141 ANGLE = 21.5829 DIHED = 13.0152 - 1-4 NB = 15.1629 1-4 EEL = -635.3968 VDWAALS = 2679.3585 - EELEC = -21158.9477 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60310.8455 - Density = 0.9842 - DV/DL = -33.0156 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 455000 TIME(PS) = 930.000 TEMP(K) = 295.90 PRESS = 0.0 - Etot = -15548.6630 EKtot = 3498.6479 EPtot = -19047.3109 - BOND = 17.9141 ANGLE = 21.5829 DIHED = 13.0152 - 1-4 NB = 15.1629 1-4 EEL = -635.3968 VDWAALS = 2679.3585 - EELEC = -21158.9477 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60310.8455 - Density = 0.9854 - DV/DL = -33.0156 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 285.06 - SC_Etot= 5.9479 SC_EKtot= 5.9479 SC_EPtot = 0.0000 - SC_BOND= 2.7806 SC_ANGLE= 3.2995 SC_DIHED = 4.2120 - SC_14NB= 0.3646 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 456000 TIME(PS) = 932.000 TEMP(K) = 293.93 PRESS = 0.0 - Etot = -15621.5829 EKtot = 3469.2852 EPtot = -19090.8680 - BOND = 18.2786 ANGLE = 19.9819 DIHED = 14.4898 - 1-4 NB = 14.3111 1-4 EEL = -635.6960 VDWAALS = 2745.7424 - EELEC = -21267.9758 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60230.3146 - Density = 0.9855 - DV/DL = -37.6254 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 456000 TIME(PS) = 932.000 TEMP(K) = 293.83 PRESS = 0.0 - Etot = -15616.7245 EKtot = 3474.1436 EPtot = -19090.8680 - BOND = 18.2786 ANGLE = 19.9819 DIHED = 14.4898 - 1-4 NB = 14.3111 1-4 EEL = -635.6960 VDWAALS = 2745.7424 - EELEC = -21267.9758 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60230.3146 - Density = 0.9868 - DV/DL = -37.6254 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 270.75 - SC_Etot= 5.6494 SC_EKtot= 5.6494 SC_EPtot = 0.0000 - SC_BOND= 4.0881 SC_ANGLE= 4.7517 SC_DIHED = 6.8504 - SC_14NB= 0.3219 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 457000 TIME(PS) = 934.000 TEMP(K) = 288.82 PRESS = 0.0 - Etot = -15527.5685 EKtot = 3408.8738 EPtot = -18936.4422 - BOND = 19.0950 ANGLE = 24.9606 DIHED = 19.6466 - 1-4 NB = 14.5803 1-4 EEL = -645.7431 VDWAALS = 2670.6640 - EELEC = -21039.6456 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60156.2740 - Density = 0.9868 - DV/DL = -44.2025 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 457000 TIME(PS) = 934.000 TEMP(K) = 288.72 PRESS = 0.0 - Etot = -15522.7330 EKtot = 3413.7092 EPtot = -18936.4422 - BOND = 19.0950 ANGLE = 24.9606 DIHED = 19.6466 - 1-4 NB = 14.5803 1-4 EEL = -645.7431 VDWAALS = 2670.6640 - EELEC = -21039.6456 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60156.2740 - Density = 0.9880 - DV/DL = -44.2025 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 250.64 - SC_Etot= 5.2298 SC_EKtot= 5.2298 SC_EPtot = 0.0000 - SC_BOND= 1.7530 SC_ANGLE= 3.2666 SC_DIHED = 3.6049 - SC_14NB= 0.3239 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 458000 TIME(PS) = 936.000 TEMP(K) = 302.75 PRESS = 0.0 - Etot = -15530.0005 EKtot = 3573.2917 EPtot = -19103.2923 - BOND = 18.6877 ANGLE = 22.2833 DIHED = 13.4078 - 1-4 NB = 15.1852 1-4 EEL = -642.5045 VDWAALS = 2689.7855 - EELEC = -21220.1372 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58970.9882 - Density = 1.0066 - DV/DL = -48.8032 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 458000 TIME(PS) = 936.000 TEMP(K) = 302.83 PRESS = 0.0 - Etot = -15522.7051 EKtot = 3580.5872 EPtot = -19103.2923 - BOND = 18.6877 ANGLE = 22.2833 DIHED = 13.4078 - 1-4 NB = 15.1852 1-4 EEL = -642.5045 VDWAALS = 2689.7855 - EELEC = -21220.1372 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58970.9882 - Density = 1.0078 - DV/DL = -48.8032 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 366.19 - SC_Etot= 7.6408 SC_EKtot= 7.6408 SC_EPtot = 0.0000 - SC_BOND= 1.7659 SC_ANGLE= 5.2041 SC_DIHED = 7.5205 - SC_14NB= 1.0789 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 459000 TIME(PS) = 938.000 TEMP(K) = 303.37 PRESS = 0.0 - Etot = -15508.4951 EKtot = 3580.6230 EPtot = -19089.1181 - BOND = 20.2333 ANGLE = 23.9041 DIHED = 24.6347 - 1-4 NB = 15.7439 1-4 EEL = -645.3036 VDWAALS = 2738.0796 - EELEC = -21266.4101 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59530.8240 - Density = 0.9971 - DV/DL = -38.0783 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 459000 TIME(PS) = 938.000 TEMP(K) = 303.23 PRESS = 0.0 - Etot = -15503.7905 EKtot = 3585.3276 EPtot = -19089.1181 - BOND = 20.2333 ANGLE = 23.9041 DIHED = 24.6347 - 1-4 NB = 15.7439 1-4 EEL = -645.3036 VDWAALS = 2738.0796 - EELEC = -21266.4101 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59530.8240 - Density = 0.9984 - DV/DL = -38.0783 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 293.48 - SC_Etot= 6.1237 SC_EKtot= 6.1237 SC_EPtot = 0.0000 - SC_BOND= 0.7362 SC_ANGLE= 3.9247 SC_DIHED = 5.3197 - SC_14NB= 0.8255 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 460000 TIME(PS) = 940.000 TEMP(K) = 302.16 PRESS = 0.0 - Etot = -15589.7014 EKtot = 3566.3589 EPtot = -19156.0603 - BOND = 21.1267 ANGLE = 25.1344 DIHED = 17.8761 - 1-4 NB = 16.1012 1-4 EEL = -645.7015 VDWAALS = 2844.8106 - EELEC = -21435.4077 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59424.7778 - Density = 0.9989 - DV/DL = -41.6460 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 460000 TIME(PS) = 940.000 TEMP(K) = 302.49 PRESS = 0.0 - Etot = -15579.4323 EKtot = 3576.6279 EPtot = -19156.0603 - BOND = 21.1267 ANGLE = 25.1344 DIHED = 17.8761 - 1-4 NB = 16.1012 1-4 EEL = -645.7015 VDWAALS = 2844.8106 - EELEC = -21435.4077 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59424.7778 - Density = 1.0001 - DV/DL = -41.6460 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 511.67 - SC_Etot= 10.6763 SC_EKtot= 10.6763 SC_EPtot = 0.0000 - SC_BOND= 2.1195 SC_ANGLE= 3.4006 SC_DIHED = 6.5047 - SC_14NB= 0.7284 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 461000 TIME(PS) = 942.000 TEMP(K) = 295.24 PRESS = 0.0 - Etot = -15564.4552 EKtot = 3484.6943 EPtot = -19049.1496 - BOND = 13.4366 ANGLE = 15.8189 DIHED = 12.0929 - 1-4 NB = 13.4200 1-4 EEL = -627.7543 VDWAALS = 2829.1076 - EELEC = -21305.2712 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59537.7694 - Density = 0.9970 - DV/DL = -38.5018 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 461000 TIME(PS) = 942.000 TEMP(K) = 295.14 PRESS = 0.0 - Etot = -15559.5270 EKtot = 3489.6226 EPtot = -19049.1496 - BOND = 13.4366 ANGLE = 15.8189 DIHED = 12.0929 - 1-4 NB = 13.4200 1-4 EEL = -627.7543 VDWAALS = 2829.1076 - EELEC = -21305.2712 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59537.7694 - Density = 0.9982 - DV/DL = -38.5018 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 241.13 - SC_Etot= 5.0312 SC_EKtot= 5.0312 SC_EPtot = 0.0000 - SC_BOND= 1.3788 SC_ANGLE= 1.9156 SC_DIHED = 5.1803 - SC_14NB= 0.5170 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 462000 TIME(PS) = 944.000 TEMP(K) = 304.29 PRESS = 0.0 - Etot = -15506.9275 EKtot = 3591.5479 EPtot = -19098.4753 - BOND = 23.2410 ANGLE = 21.0747 DIHED = 11.2873 - 1-4 NB = 14.4442 1-4 EEL = -636.3911 VDWAALS = 2813.3951 - EELEC = -21345.5264 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59612.4935 - Density = 0.9958 - DV/DL = -46.4886 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 462000 TIME(PS) = 944.000 TEMP(K) = 304.64 PRESS = 0.0 - Etot = -15496.4353 EKtot = 3602.0400 EPtot = -19098.4753 - BOND = 23.2410 ANGLE = 21.0747 DIHED = 11.2873 - 1-4 NB = 14.4442 1-4 EEL = -636.3911 VDWAALS = 2813.3951 - EELEC = -21345.5264 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59612.4935 - Density = 0.9970 - DV/DL = -46.4886 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 509.52 - SC_Etot= 10.6315 SC_EKtot= 10.6315 SC_EPtot = 0.0000 - SC_BOND= 2.5597 SC_ANGLE= 3.6953 SC_DIHED = 3.6653 - SC_14NB= 0.1641 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 463000 TIME(PS) = 946.000 TEMP(K) = 296.27 PRESS = 0.0 - Etot = -15525.6634 EKtot = 3496.8254 EPtot = -19022.4889 - BOND = 20.2988 ANGLE = 22.7441 DIHED = 15.4513 - 1-4 NB = 15.1018 1-4 EEL = -640.9106 VDWAALS = 2833.0170 - EELEC = -21288.1913 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59363.4908 - Density = 0.9999 - DV/DL = -21.4425 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 463000 TIME(PS) = 946.000 TEMP(K) = 296.18 PRESS = 0.0 - Etot = -15520.4896 EKtot = 3501.9993 EPtot = -19022.4889 - BOND = 20.2988 ANGLE = 22.7441 DIHED = 15.4513 - 1-4 NB = 15.1018 1-4 EEL = -640.9106 VDWAALS = 2833.0170 - EELEC = -21288.1913 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59363.4908 - Density = 1.0012 - DV/DL = -21.4425 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 306.55 - SC_Etot= 6.3963 SC_EKtot= 6.3963 SC_EPtot = 0.0000 - SC_BOND= 3.4287 SC_ANGLE= 4.9673 SC_DIHED = 3.3998 - SC_14NB= 0.6027 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 464000 TIME(PS) = 948.000 TEMP(K) = 301.20 PRESS = 0.0 - Etot = -15459.6214 EKtot = 3555.0107 EPtot = -19014.6322 - BOND = 31.6227 ANGLE = 21.5809 DIHED = 18.7493 - 1-4 NB = 14.8729 1-4 EEL = -646.8732 VDWAALS = 2812.1220 - EELEC = -21266.7066 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59969.6877 - Density = 0.9898 - DV/DL = -33.4593 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 464000 TIME(PS) = 948.000 TEMP(K) = 301.10 PRESS = 0.0 - Etot = -15454.4430 EKtot = 3560.1892 EPtot = -19014.6322 - BOND = 31.6227 ANGLE = 21.5809 DIHED = 18.7493 - 1-4 NB = 14.8729 1-4 EEL = -646.8732 VDWAALS = 2812.1220 - EELEC = -21266.7066 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59969.6877 - Density = 0.9910 - DV/DL = -33.4593 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 279.65 - SC_Etot= 5.8351 SC_EKtot= 5.8351 SC_EPtot = 0.0000 - SC_BOND= 0.9049 SC_ANGLE= 2.4421 SC_DIHED = 4.5820 - SC_14NB= 1.0154 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 465000 TIME(PS) = 950.000 TEMP(K) = 302.10 PRESS = 0.0 - Etot = -15284.3243 EKtot = 3565.6501 EPtot = -18849.9745 - BOND = 17.6799 ANGLE = 17.9208 DIHED = 22.8840 - 1-4 NB = 16.1666 1-4 EEL = -641.7939 VDWAALS = 2695.7497 - EELEC = -20978.5815 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60654.3586 - Density = 0.9787 - DV/DL = -26.9490 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 465000 TIME(PS) = 950.000 TEMP(K) = 301.82 PRESS = 0.0 - Etot = -15281.3346 EKtot = 3568.6399 EPtot = -18849.9745 - BOND = 17.6799 ANGLE = 17.9208 DIHED = 22.8840 - 1-4 NB = 16.1666 1-4 EEL = -641.7939 VDWAALS = 2695.7497 - EELEC = -20978.5815 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60654.3586 - Density = 0.9799 - DV/DL = -26.9490 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 231.03 - SC_Etot= 4.8206 SC_EKtot= 4.8206 SC_EPtot = 0.0000 - SC_BOND= 2.3035 SC_ANGLE= 2.6031 SC_DIHED = 5.3931 - SC_14NB= 0.1987 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 466000 TIME(PS) = 952.000 TEMP(K) = 305.37 PRESS = 0.0 - Etot = -15363.5272 EKtot = 3604.2380 EPtot = -18967.7652 - BOND = 21.4309 ANGLE = 22.5131 DIHED = 17.1015 - 1-4 NB = 14.6781 1-4 EEL = -640.1795 VDWAALS = 2655.0294 - EELEC = -21058.3387 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60268.1344 - Density = 0.9849 - DV/DL = -36.5051 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 466000 TIME(PS) = 952.000 TEMP(K) = 305.13 PRESS = 0.0 - Etot = -15359.9588 EKtot = 3607.8064 EPtot = -18967.7652 - BOND = 21.4309 ANGLE = 22.5131 DIHED = 17.1015 - 1-4 NB = 14.6781 1-4 EEL = -640.1795 VDWAALS = 2655.0294 - EELEC = -21058.3387 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60268.1344 - Density = 0.9861 - DV/DL = -36.5051 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 251.07 - SC_Etot= 5.2388 SC_EKtot= 5.2388 SC_EPtot = 0.0000 - SC_BOND= 2.3602 SC_ANGLE= 2.2270 SC_DIHED = 3.0183 - SC_14NB= 0.3666 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 467000 TIME(PS) = 954.000 TEMP(K) = 301.64 PRESS = 0.0 - Etot = -15556.3896 EKtot = 3560.1821 EPtot = -19116.5717 - BOND = 18.3347 ANGLE = 22.4745 DIHED = 15.7135 - 1-4 NB = 17.0747 1-4 EEL = -646.3239 VDWAALS = 2888.1735 - EELEC = -21432.0187 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59752.5841 - Density = 0.9934 - DV/DL = -31.0497 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 467000 TIME(PS) = 954.000 TEMP(K) = 301.52 PRESS = 0.0 - Etot = -15551.4223 EKtot = 3565.1494 EPtot = -19116.5717 - BOND = 18.3347 ANGLE = 22.4745 DIHED = 15.7135 - 1-4 NB = 17.0747 1-4 EEL = -646.3239 VDWAALS = 2888.1735 - EELEC = -21432.0187 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59752.5841 - Density = 0.9946 - DV/DL = -31.0497 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 257.94 - SC_Etot= 5.3820 SC_EKtot= 5.3820 SC_EPtot = 0.0000 - SC_BOND= 2.3019 SC_ANGLE= 1.5480 SC_DIHED = 6.5557 - SC_14NB= 0.2414 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 468000 TIME(PS) = 956.000 TEMP(K) = 301.90 PRESS = 0.0 - Etot = -15466.8452 EKtot = 3563.2776 EPtot = -19030.1228 - BOND = 24.0896 ANGLE = 17.3011 DIHED = 13.9387 - 1-4 NB = 15.0810 1-4 EEL = -636.1611 VDWAALS = 2760.1594 - EELEC = -21224.5316 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60110.1787 - Density = 0.9875 - DV/DL = -34.4282 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 468000 TIME(PS) = 956.000 TEMP(K) = 301.78 PRESS = 0.0 - Etot = -15461.9878 EKtot = 3568.1350 EPtot = -19030.1228 - BOND = 24.0896 ANGLE = 17.3011 DIHED = 13.9387 - 1-4 NB = 15.0810 1-4 EEL = -636.1611 VDWAALS = 2760.1594 - EELEC = -21224.5316 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60110.1787 - Density = 0.9887 - DV/DL = -34.4282 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 331.41 - SC_Etot= 6.9151 SC_EKtot= 6.9151 SC_EPtot = 0.0000 - SC_BOND= 3.5409 SC_ANGLE= 3.1166 SC_DIHED = 5.5039 - SC_14NB= 0.4626 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 469000 TIME(PS) = 958.000 TEMP(K) = 296.23 PRESS = 0.0 - Etot = -15408.4763 EKtot = 3496.4282 EPtot = -18904.9045 - BOND = 19.3467 ANGLE = 22.3948 DIHED = 18.4497 - 1-4 NB = 14.9969 1-4 EEL = -633.6230 VDWAALS = 2654.5481 - EELEC = -21001.0176 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60217.0216 - Density = 0.9858 - DV/DL = -25.0669 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 469000 TIME(PS) = 958.000 TEMP(K) = 296.11 PRESS = 0.0 - Etot = -15403.7873 EKtot = 3501.1172 EPtot = -18904.9045 - BOND = 19.3467 ANGLE = 22.3948 DIHED = 18.4497 - 1-4 NB = 14.9969 1-4 EEL = -633.6230 VDWAALS = 2654.5481 - EELEC = -21001.0176 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60217.0216 - Density = 0.9870 - DV/DL = -25.0669 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 247.82 - SC_Etot= 5.1708 SC_EKtot= 5.1708 SC_EPtot = 0.0000 - SC_BOND= 2.0966 SC_ANGLE= 3.0625 SC_DIHED = 4.6966 - SC_14NB= 1.2270 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 470000 TIME(PS) = 960.000 TEMP(K) = 298.47 PRESS = 0.0 - Etot = -15523.6496 EKtot = 3522.7903 EPtot = -19046.4398 - BOND = 17.1479 ANGLE = 20.5498 DIHED = 22.8926 - 1-4 NB = 13.2138 1-4 EEL = -637.2946 VDWAALS = 2773.6880 - EELEC = -21256.6373 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60359.0090 - Density = 0.9834 - DV/DL = -23.8778 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 470000 TIME(PS) = 960.000 TEMP(K) = 298.57 PRESS = 0.0 - Etot = -15516.1847 EKtot = 3530.2551 EPtot = -19046.4398 - BOND = 17.1479 ANGLE = 20.5498 DIHED = 22.8926 - 1-4 NB = 13.2138 1-4 EEL = -637.2946 VDWAALS = 2773.6880 - EELEC = -21256.6373 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60359.0090 - Density = 0.9847 - DV/DL = -23.8778 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 378.20 - SC_Etot= 7.8913 SC_EKtot= 7.8913 SC_EPtot = 0.0000 - SC_BOND= 0.4842 SC_ANGLE= 2.4175 SC_DIHED = 5.5771 - SC_14NB= 0.6527 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 471000 TIME(PS) = 962.000 TEMP(K) = 300.28 PRESS = 0.0 - Etot = -15449.8946 EKtot = 3544.1389 EPtot = -18994.0335 - BOND = 22.5126 ANGLE = 16.4226 DIHED = 18.4704 - 1-4 NB = 11.6714 1-4 EEL = -631.9629 VDWAALS = 2655.7142 - EELEC = -21086.8619 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60355.1057 - Density = 0.9835 - DV/DL = -42.0925 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 471000 TIME(PS) = 962.000 TEMP(K) = 300.09 PRESS = 0.0 - Etot = -15445.8345 EKtot = 3548.1990 EPtot = -18994.0335 - BOND = 22.5126 ANGLE = 16.4226 DIHED = 18.4704 - 1-4 NB = 11.6714 1-4 EEL = -631.9629 VDWAALS = 2655.7142 - EELEC = -21086.8619 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60355.1057 - Density = 0.9847 - DV/DL = -42.0925 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 268.34 - SC_Etot= 5.5990 SC_EKtot= 5.5990 SC_EPtot = 0.0000 - SC_BOND= 3.3639 SC_ANGLE= 6.2509 SC_DIHED = 5.3397 - SC_14NB= 0.4591 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 472000 TIME(PS) = 964.000 TEMP(K) = 293.73 PRESS = 0.0 - Etot = -15630.5648 EKtot = 3466.8784 EPtot = -19097.4432 - BOND = 22.5236 ANGLE = 18.6318 DIHED = 12.0021 - 1-4 NB = 12.1745 1-4 EEL = -638.0771 VDWAALS = 2864.0374 - EELEC = -21388.7355 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60053.2981 - Density = 0.9884 - DV/DL = -38.4035 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 472000 TIME(PS) = 964.000 TEMP(K) = 293.81 PRESS = 0.0 - Etot = -15623.4920 EKtot = 3473.9512 EPtot = -19097.4432 - BOND = 22.5236 ANGLE = 18.6318 DIHED = 12.0021 - 1-4 NB = 12.1745 1-4 EEL = -638.0771 VDWAALS = 2864.0374 - EELEC = -21388.7355 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60053.2981 - Density = 0.9897 - DV/DL = -38.4035 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 344.27 - SC_Etot= 7.1834 SC_EKtot= 7.1834 SC_EPtot = 0.0000 - SC_BOND= 1.2345 SC_ANGLE= 2.7233 SC_DIHED = 4.2347 - SC_14NB= 0.7722 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 473000 TIME(PS) = 966.000 TEMP(K) = 293.12 PRESS = 0.0 - Etot = -15671.7991 EKtot = 3459.6768 EPtot = -19131.4758 - BOND = 18.9898 ANGLE = 19.1032 DIHED = 17.9682 - 1-4 NB = 13.8070 1-4 EEL = -636.6532 VDWAALS = 2790.4328 - EELEC = -21355.1237 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59882.9037 - Density = 0.9913 - DV/DL = -40.3356 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 473000 TIME(PS) = 966.000 TEMP(K) = 292.85 PRESS = 0.0 - Etot = -15668.9265 EKtot = 3462.5493 EPtot = -19131.4758 - BOND = 18.9898 ANGLE = 19.1032 DIHED = 17.9682 - 1-4 NB = 13.8070 1-4 EEL = -636.6532 VDWAALS = 2790.4328 - EELEC = -21355.1237 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59882.9037 - Density = 0.9925 - DV/DL = -40.3356 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 204.62 - SC_Etot= 4.2695 SC_EKtot= 4.2695 SC_EPtot = 0.0000 - SC_BOND= 2.7650 SC_ANGLE= 2.3526 SC_DIHED = 4.8190 - SC_14NB= 1.0270 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 474000 TIME(PS) = 968.000 TEMP(K) = 296.03 PRESS = 0.0 - Etot = -15453.7949 EKtot = 3494.0371 EPtot = -18947.8320 - BOND = 17.0484 ANGLE = 18.2401 DIHED = 19.6616 - 1-4 NB = 14.0174 1-4 EEL = -644.5990 VDWAALS = 2619.5295 - EELEC = -20991.7300 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60477.4657 - Density = 0.9815 - DV/DL = -34.5758 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 474000 TIME(PS) = 968.000 TEMP(K) = 296.05 PRESS = 0.0 - Etot = -15447.4468 EKtot = 3500.3853 EPtot = -18947.8320 - BOND = 17.0484 ANGLE = 18.2401 DIHED = 19.6616 - 1-4 NB = 14.0174 1-4 EEL = -644.5990 VDWAALS = 2619.5295 - EELEC = -20991.7300 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60477.4657 - Density = 0.9827 - DV/DL = -34.5758 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 339.11 - SC_Etot= 7.0756 SC_EKtot= 7.0756 SC_EPtot = 0.0000 - SC_BOND= 5.1215 SC_ANGLE= 5.3863 SC_DIHED = 4.1439 - SC_14NB= 0.7035 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 475000 TIME(PS) = 970.000 TEMP(K) = 306.57 PRESS = 0.0 - Etot = -15432.2043 EKtot = 3618.3867 EPtot = -19050.5910 - BOND = 19.3402 ANGLE = 17.1741 DIHED = 13.1432 - 1-4 NB = 15.6495 1-4 EEL = -640.3694 VDWAALS = 2743.2865 - EELEC = -21218.8151 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59763.0291 - Density = 0.9933 - DV/DL = -37.1223 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 475000 TIME(PS) = 970.000 TEMP(K) = 306.57 PRESS = 0.0 - Etot = -15425.8044 EKtot = 3624.7866 EPtot = -19050.5910 - BOND = 19.3402 ANGLE = 17.1741 DIHED = 13.1432 - 1-4 NB = 15.6495 1-4 EEL = -640.3694 VDWAALS = 2743.2865 - EELEC = -21218.8151 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59763.0291 - Density = 0.9945 - DV/DL = -37.1223 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 325.84 - SC_Etot= 6.7989 SC_EKtot= 6.7989 SC_EPtot = 0.0000 - SC_BOND= 3.8854 SC_ANGLE= 2.8688 SC_DIHED = 7.0803 - SC_14NB= 0.9497 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 476000 TIME(PS) = 972.000 TEMP(K) = 301.99 PRESS = 0.0 - Etot = -15478.0263 EKtot = 3564.3218 EPtot = -19042.3480 - BOND = 16.4313 ANGLE = 18.8967 DIHED = 15.0272 - 1-4 NB = 16.9163 1-4 EEL = -640.3104 VDWAALS = 2794.0263 - EELEC = -21263.3354 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59889.7938 - Density = 0.9911 - DV/DL = -43.6209 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 476000 TIME(PS) = 972.000 TEMP(K) = 301.65 PRESS = 0.0 - Etot = -15475.7323 EKtot = 3566.6157 EPtot = -19042.3480 - BOND = 16.4313 ANGLE = 18.8967 DIHED = 15.0272 - 1-4 NB = 16.9163 1-4 EEL = -640.3104 VDWAALS = 2794.0263 - EELEC = -21263.3354 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59889.7938 - Density = 0.9924 - DV/DL = -43.6209 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 222.69 - SC_Etot= 4.6465 SC_EKtot= 4.6465 SC_EPtot = 0.0000 - SC_BOND= 4.2854 SC_ANGLE= 3.7970 SC_DIHED = 4.9847 - SC_14NB= 0.3700 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 477000 TIME(PS) = 974.000 TEMP(K) = 302.28 PRESS = 0.0 - Etot = -15549.4641 EKtot = 3567.8467 EPtot = -19117.3107 - BOND = 16.4609 ANGLE = 19.0772 DIHED = 17.5070 - 1-4 NB = 15.6833 1-4 EEL = -636.6968 VDWAALS = 2834.1740 - EELEC = -21383.5162 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60078.1020 - Density = 0.9880 - DV/DL = -38.7071 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 477000 TIME(PS) = 974.000 TEMP(K) = 302.49 PRESS = 0.0 - Etot = -15540.7121 EKtot = 3576.5986 EPtot = -19117.3107 - BOND = 16.4609 ANGLE = 19.0772 DIHED = 17.5070 - 1-4 NB = 15.6833 1-4 EEL = -636.6968 VDWAALS = 2834.1740 - EELEC = -21383.5162 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60078.1020 - Density = 0.9893 - DV/DL = -38.7071 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 428.61 - SC_Etot= 8.9432 SC_EKtot= 8.9432 SC_EPtot = 0.0000 - SC_BOND= 0.9005 SC_ANGLE= 1.6735 SC_DIHED = 6.7890 - SC_14NB= 0.5372 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 478000 TIME(PS) = 976.000 TEMP(K) = 295.80 PRESS = 0.0 - Etot = -15607.4668 EKtot = 3491.2915 EPtot = -19098.7583 - BOND = 15.6974 ANGLE = 18.0734 DIHED = 17.0035 - 1-4 NB = 15.3209 1-4 EEL = -634.2050 VDWAALS = 2818.8848 - EELEC = -21349.5333 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59801.4135 - Density = 0.9926 - DV/DL = -27.4624 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 478000 TIME(PS) = 976.000 TEMP(K) = 295.56 PRESS = 0.0 - Etot = -15604.0898 EKtot = 3494.6685 EPtot = -19098.7583 - BOND = 15.6974 ANGLE = 18.0734 DIHED = 17.0035 - 1-4 NB = 15.3209 1-4 EEL = -634.2050 VDWAALS = 2818.8848 - EELEC = -21349.5333 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59801.4135 - Density = 0.9938 - DV/DL = -27.4624 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 193.01 - SC_Etot= 4.0273 SC_EKtot= 4.0273 SC_EPtot = 0.0000 - SC_BOND= 1.6093 SC_ANGLE= 5.2806 SC_DIHED = 3.9756 - SC_14NB= 0.1793 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 479000 TIME(PS) = 978.000 TEMP(K) = 295.43 PRESS = 0.0 - Etot = -15539.0878 EKtot = 3486.9766 EPtot = -19026.0644 - BOND = 18.6309 ANGLE = 15.8261 DIHED = 15.9479 - 1-4 NB = 12.4511 1-4 EEL = -639.1945 VDWAALS = 2787.2541 - EELEC = -21236.9801 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59881.2074 - Density = 0.9913 - DV/DL = -22.2472 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 479000 TIME(PS) = 978.000 TEMP(K) = 295.38 PRESS = 0.0 - Etot = -15533.5268 EKtot = 3492.5376 EPtot = -19026.0644 - BOND = 18.6309 ANGLE = 15.8261 DIHED = 15.9479 - 1-4 NB = 12.4511 1-4 EEL = -639.1945 VDWAALS = 2787.2541 - EELEC = -21236.9801 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59881.2074 - Density = 0.9925 - DV/DL = -22.2472 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 291.52 - SC_Etot= 6.0828 SC_EKtot= 6.0828 SC_EPtot = 0.0000 - SC_BOND= 0.7667 SC_ANGLE= 4.0590 SC_DIHED = 3.7165 - SC_14NB= 0.8470 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 480000 TIME(PS) = 980.000 TEMP(K) = 300.46 PRESS = 0.0 - Etot = -15525.7803 EKtot = 3546.3647 EPtot = -19072.1451 - BOND = 21.6633 ANGLE = 17.6289 DIHED = 18.4028 - 1-4 NB = 14.9150 1-4 EEL = -637.1805 VDWAALS = 2833.9837 - EELEC = -21341.5584 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59775.9283 - Density = 0.9930 - DV/DL = -43.1389 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 480000 TIME(PS) = 980.000 TEMP(K) = 300.37 PRESS = 0.0 - Etot = -15520.5821 EKtot = 3551.5630 EPtot = -19072.1451 - BOND = 21.6633 ANGLE = 17.6289 DIHED = 18.4028 - 1-4 NB = 14.9150 1-4 EEL = -637.1805 VDWAALS = 2833.9837 - EELEC = -21341.5584 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59775.9283 - Density = 0.9943 - DV/DL = -43.1389 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 318.84 - SC_Etot= 6.6528 SC_EKtot= 6.6528 SC_EPtot = 0.0000 - SC_BOND= 3.1294 SC_ANGLE= 2.8606 SC_DIHED = 6.5063 - SC_14NB= 1.0532 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 481000 TIME(PS) = 982.000 TEMP(K) = 299.38 PRESS = 0.0 - Etot = -15450.8756 EKtot = 3533.5767 EPtot = -18984.4523 - BOND = 16.5942 ANGLE = 19.9669 DIHED = 17.5149 - 1-4 NB = 14.9779 1-4 EEL = -637.4330 VDWAALS = 2751.1786 - EELEC = -21167.2518 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59494.3136 - Density = 0.9977 - DV/DL = -45.5387 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 481000 TIME(PS) = 982.000 TEMP(K) = 299.22 PRESS = 0.0 - Etot = -15446.5895 EKtot = 3537.8628 EPtot = -18984.4523 - BOND = 16.5942 ANGLE = 19.9669 DIHED = 17.5149 - 1-4 NB = 14.9779 1-4 EEL = -637.4330 VDWAALS = 2751.1786 - EELEC = -21167.2518 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59494.3136 - Density = 0.9990 - DV/DL = -45.5387 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 209.71 - SC_Etot= 4.3757 SC_EKtot= 4.3757 SC_EPtot = 0.0000 - SC_BOND= 3.8841 SC_ANGLE= 2.6872 SC_DIHED = 3.1050 - SC_14NB= 0.3886 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 482000 TIME(PS) = 984.000 TEMP(K) = 302.72 PRESS = 0.0 - Etot = -15462.2764 EKtot = 3572.9756 EPtot = -19035.2519 - BOND = 19.7539 ANGLE = 20.3230 DIHED = 12.5665 - 1-4 NB = 15.4428 1-4 EEL = -638.4720 VDWAALS = 2765.3140 - EELEC = -21230.1800 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59414.1960 - Density = 0.9991 - DV/DL = -40.6694 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 482000 TIME(PS) = 984.000 TEMP(K) = 302.80 PRESS = 0.0 - Etot = -15454.9702 EKtot = 3580.2817 EPtot = -19035.2519 - BOND = 19.7539 ANGLE = 20.3230 DIHED = 12.5665 - 1-4 NB = 15.4428 1-4 EEL = -638.4720 VDWAALS = 2765.3140 - EELEC = -21230.1800 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59414.1960 - Density = 1.0003 - DV/DL = -40.6694 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 373.61 - SC_Etot= 7.7956 SC_EKtot= 7.7956 SC_EPtot = 0.0000 - SC_BOND= 1.7828 SC_ANGLE= 2.2691 SC_DIHED = 5.0372 - SC_14NB= 1.0579 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 483000 TIME(PS) = 986.000 TEMP(K) = 297.75 PRESS = 0.0 - Etot = -15587.2281 EKtot = 3514.2925 EPtot = -19101.5206 - BOND = 18.1925 ANGLE = 19.7794 DIHED = 15.3041 - 1-4 NB = 16.5500 1-4 EEL = -642.7779 VDWAALS = 2751.5278 - EELEC = -21280.0965 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59587.9424 - Density = 0.9962 - DV/DL = -37.6064 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 483000 TIME(PS) = 986.000 TEMP(K) = 297.80 PRESS = 0.0 - Etot = -15580.4049 EKtot = 3521.1157 EPtot = -19101.5206 - BOND = 18.1925 ANGLE = 19.7794 DIHED = 15.3041 - 1-4 NB = 16.5500 1-4 EEL = -642.7779 VDWAALS = 2751.5278 - EELEC = -21280.0965 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59587.9424 - Density = 0.9974 - DV/DL = -37.6064 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 435.48 - SC_Etot= 9.0866 SC_EKtot= 9.0866 SC_EPtot = 0.0000 - SC_BOND= 1.9673 SC_ANGLE= 5.7319 SC_DIHED = 6.4031 - SC_14NB= 0.9304 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 484000 TIME(PS) = 988.000 TEMP(K) = 300.29 PRESS = 0.0 - Etot = -15604.6405 EKtot = 3544.3193 EPtot = -19148.9599 - BOND = 15.6056 ANGLE = 21.0353 DIHED = 13.4064 - 1-4 NB = 17.4735 1-4 EEL = -639.8610 VDWAALS = 3051.4235 - EELEC = -21628.0432 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59888.8436 - Density = 0.9912 - DV/DL = -38.7204 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 484000 TIME(PS) = 988.000 TEMP(K) = 300.72 PRESS = 0.0 - Etot = -15593.2948 EKtot = 3555.6650 EPtot = -19148.9599 - BOND = 15.6056 ANGLE = 21.0353 DIHED = 13.4064 - 1-4 NB = 17.4735 1-4 EEL = -639.8610 VDWAALS = 3051.4235 - EELEC = -21628.0432 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59888.8436 - Density = 0.9924 - DV/DL = -38.7204 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 601.90 - SC_Etot= 12.5590 SC_EKtot= 12.5590 SC_EPtot = 0.0000 - SC_BOND= 4.7734 SC_ANGLE= 1.8433 SC_DIHED = 5.4633 - SC_14NB= 0.3982 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 485000 TIME(PS) = 990.000 TEMP(K) = 294.08 PRESS = 0.0 - Etot = -15515.7357 EKtot = 3471.0627 EPtot = -18986.7985 - BOND = 17.4002 ANGLE = 25.4168 DIHED = 17.2552 - 1-4 NB = 15.7484 1-4 EEL = -640.8338 VDWAALS = 2737.2780 - EELEC = -21159.0633 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60115.1120 - Density = 0.9874 - DV/DL = -42.0204 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 485000 TIME(PS) = 990.000 TEMP(K) = 293.95 PRESS = 0.0 - Etot = -15511.2187 EKtot = 3475.5798 EPtot = -18986.7985 - BOND = 17.4002 ANGLE = 25.4168 DIHED = 17.2552 - 1-4 NB = 15.7484 1-4 EEL = -640.8338 VDWAALS = 2737.2780 - EELEC = -21159.0633 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60115.1120 - Density = 0.9887 - DV/DL = -42.0204 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 231.36 - SC_Etot= 4.8275 SC_EKtot= 4.8275 SC_EPtot = 0.0000 - SC_BOND= 2.3869 SC_ANGLE= 2.4363 SC_DIHED = 4.7437 - SC_14NB= 0.6008 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 486000 TIME(PS) = 992.000 TEMP(K) = 303.44 PRESS = 0.0 - Etot = -15404.5050 EKtot = 3581.4941 EPtot = -18985.9991 - BOND = 21.2762 ANGLE = 17.6622 DIHED = 21.3328 - 1-4 NB = 13.4674 1-4 EEL = -630.2979 VDWAALS = 2799.2057 - EELEC = -21228.6456 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60136.5784 - Density = 0.9871 - DV/DL = -41.4746 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 486000 TIME(PS) = 992.000 TEMP(K) = 303.54 PRESS = 0.0 - Etot = -15396.9869 EKtot = 3589.0122 EPtot = -18985.9991 - BOND = 21.2762 ANGLE = 17.6622 DIHED = 21.3328 - 1-4 NB = 13.4674 1-4 EEL = -630.2979 VDWAALS = 2799.2057 - EELEC = -21228.6456 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60136.5784 - Density = 0.9883 - DV/DL = -41.4746 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 380.12 - SC_Etot= 7.9313 SC_EKtot= 7.9313 SC_EPtot = 0.0000 - SC_BOND= 0.9195 SC_ANGLE= 2.0290 SC_DIHED = 5.8328 - SC_14NB= 0.8465 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 487000 TIME(PS) = 994.000 TEMP(K) = 303.90 PRESS = 0.0 - Etot = -15328.7499 EKtot = 3586.9153 EPtot = -18915.6652 - BOND = 20.0109 ANGLE = 20.0039 DIHED = 17.8659 - 1-4 NB = 13.9159 1-4 EEL = -636.0498 VDWAALS = 2689.6050 - EELEC = -21041.0170 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60301.7905 - Density = 0.9844 - DV/DL = -52.0469 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 487000 TIME(PS) = 994.000 TEMP(K) = 303.82 PRESS = 0.0 - Etot = -15323.3303 EKtot = 3592.3350 EPtot = -18915.6652 - BOND = 20.0109 ANGLE = 20.0039 DIHED = 17.8659 - 1-4 NB = 13.9159 1-4 EEL = -636.0498 VDWAALS = 2689.6050 - EELEC = -21041.0170 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60301.7905 - Density = 0.9856 - DV/DL = -52.0469 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 299.65 - SC_Etot= 6.2523 SC_EKtot= 6.2523 SC_EPtot = 0.0000 - SC_BOND= 3.5122 SC_ANGLE= 5.1957 SC_DIHED = 4.0996 - SC_14NB= 0.7643 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 488000 TIME(PS) = 996.000 TEMP(K) = 294.82 PRESS = 0.0 - Etot = -15544.0372 EKtot = 3479.7266 EPtot = -19023.7638 - BOND = 16.2373 ANGLE = 21.1134 DIHED = 19.6763 - 1-4 NB = 14.2559 1-4 EEL = -632.6396 VDWAALS = 2886.8751 - EELEC = -21349.2822 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60250.3624 - Density = 0.9852 - DV/DL = -40.0615 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 488000 TIME(PS) = 996.000 TEMP(K) = 294.79 PRESS = 0.0 - Etot = -15538.1837 EKtot = 3485.5801 EPtot = -19023.7638 - BOND = 16.2373 ANGLE = 21.1134 DIHED = 19.6763 - 1-4 NB = 14.2559 1-4 EEL = -632.6396 VDWAALS = 2886.8751 - EELEC = -21349.2822 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60250.3624 - Density = 0.9864 - DV/DL = -40.0615 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 300.27 - SC_Etot= 6.2653 SC_EKtot= 6.2653 SC_EPtot = 0.0000 - SC_BOND= 1.4846 SC_ANGLE= 4.5741 SC_DIHED = 4.6450 - SC_14NB= 0.3444 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 489000 TIME(PS) = 998.000 TEMP(K) = 300.89 PRESS = 0.0 - Etot = -15249.6339 EKtot = 3551.4146 EPtot = -18801.0485 - BOND = 29.6759 ANGLE = 25.1023 DIHED = 22.4718 - 1-4 NB = 15.1491 1-4 EEL = -640.6896 VDWAALS = 2853.4173 - EELEC = -21106.1754 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60428.4038 - Density = 0.9823 - DV/DL = -44.2460 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 489000 TIME(PS) = 998.000 TEMP(K) = 300.97 PRESS = 0.0 - Etot = -15242.4752 EKtot = 3558.5732 EPtot = -18801.0485 - BOND = 29.6759 ANGLE = 25.1023 DIHED = 22.4718 - 1-4 NB = 15.1491 1-4 EEL = -640.6896 VDWAALS = 2853.4173 - EELEC = -21106.1754 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60428.4038 - Density = 0.9835 - DV/DL = -44.2460 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 373.78 - SC_Etot= 7.7990 SC_EKtot= 7.7990 SC_EPtot = 0.0000 - SC_BOND= 0.8943 SC_ANGLE= 2.9196 SC_DIHED = 7.2281 - SC_14NB= 0.8052 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 490000 TIME(PS) = 1000.000 TEMP(K) = 303.50 PRESS = 0.0 - Etot = -15459.9991 EKtot = 3582.1538 EPtot = -19042.1530 - BOND = 22.5388 ANGLE = 11.0533 DIHED = 25.1707 - 1-4 NB = 15.5307 1-4 EEL = -639.3238 VDWAALS = 2656.9624 - EELEC = -21134.0849 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60632.4944 - Density = 0.9790 - DV/DL = -28.9567 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 490000 TIME(PS) = 1000.000 TEMP(K) = 303.33 PRESS = 0.0 - Etot = -15455.6129 EKtot = 3586.5400 EPtot = -19042.1530 - BOND = 22.5388 ANGLE = 11.0533 DIHED = 25.1707 - 1-4 NB = 15.5307 1-4 EEL = -639.3238 VDWAALS = 2656.9624 - EELEC = -21134.0849 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60632.4944 - Density = 0.9802 - DV/DL = -28.9567 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 234.57 - SC_Etot= 4.8944 SC_EKtot= 4.8944 SC_EPtot = 0.0000 - SC_BOND= 0.4538 SC_ANGLE= 4.9365 SC_DIHED = 3.6122 - SC_14NB= 0.2374 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 491000 TIME(PS) = 1002.000 TEMP(K) = 298.16 PRESS = 0.0 - Etot = -15414.1934 EKtot = 3519.2041 EPtot = -18933.3975 - BOND = 26.5117 ANGLE = 25.9762 DIHED = 19.5753 - 1-4 NB = 13.5658 1-4 EEL = -636.1534 VDWAALS = 2801.4375 - EELEC = -21184.3106 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60523.4688 - Density = 0.9808 - DV/DL = -38.2691 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 491000 TIME(PS) = 1002.000 TEMP(K) = 298.08 PRESS = 0.0 - Etot = -15408.9746 EKtot = 3524.4229 EPtot = -18933.3975 - BOND = 26.5117 ANGLE = 25.9762 DIHED = 19.5753 - 1-4 NB = 13.5658 1-4 EEL = -636.1534 VDWAALS = 2801.4375 - EELEC = -21184.3106 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60523.4688 - Density = 0.9820 - DV/DL = -38.2691 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 269.69 - SC_Etot= 5.6273 SC_EKtot= 5.6273 SC_EPtot = 0.0000 - SC_BOND= 1.8587 SC_ANGLE= 2.4266 SC_DIHED = 4.1081 - SC_14NB= 0.7397 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 492000 TIME(PS) = 1004.000 TEMP(K) = 301.27 PRESS = 0.0 - Etot = -15456.4833 EKtot = 3555.8406 EPtot = -19012.3239 - BOND = 16.8397 ANGLE = 13.8980 DIHED = 14.9625 - 1-4 NB = 15.8258 1-4 EEL = -637.8586 VDWAALS = 2742.4011 - EELEC = -21178.3924 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60304.6644 - Density = 0.9843 - DV/DL = -42.3903 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 492000 TIME(PS) = 1004.000 TEMP(K) = 301.08 PRESS = 0.0 - Etot = -15452.4106 EKtot = 3559.9133 EPtot = -19012.3239 - BOND = 16.8397 ANGLE = 13.8980 DIHED = 14.9625 - 1-4 NB = 15.8258 1-4 EEL = -637.8586 VDWAALS = 2742.4011 - EELEC = -21178.3924 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60304.6644 - Density = 0.9855 - DV/DL = -42.3903 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 228.19 - SC_Etot= 4.7613 SC_EKtot= 4.7613 SC_EPtot = 0.0000 - SC_BOND= 3.0544 SC_ANGLE= 2.1382 SC_DIHED = 6.4201 - SC_14NB= 0.3200 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 493000 TIME(PS) = 1006.000 TEMP(K) = 297.06 PRESS = 0.0 - Etot = -15435.2513 EKtot = 3506.2310 EPtot = -18941.4823 - BOND = 27.3433 ANGLE = 17.7978 DIHED = 20.0904 - 1-4 NB = 15.7168 1-4 EEL = -645.7616 VDWAALS = 2809.5916 - EELEC = -21186.2606 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60080.2783 - Density = 0.9880 - DV/DL = -19.8635 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 493000 TIME(PS) = 1006.000 TEMP(K) = 296.91 PRESS = 0.0 - Etot = -15430.8590 EKtot = 3510.6233 EPtot = -18941.4823 - BOND = 27.3433 ANGLE = 17.7978 DIHED = 20.0904 - 1-4 NB = 15.7168 1-4 EEL = -645.7616 VDWAALS = 2809.5916 - EELEC = -21186.2606 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60080.2783 - Density = 0.9892 - DV/DL = -19.8635 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 217.77 - SC_Etot= 4.5439 SC_EKtot= 4.5439 SC_EPtot = 0.0000 - SC_BOND= 1.9052 SC_ANGLE= 1.5740 SC_DIHED = 5.5446 - SC_14NB= 0.6328 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 494000 TIME(PS) = 1008.000 TEMP(K) = 304.68 PRESS = 0.0 - Etot = -15381.8817 EKtot = 3596.1543 EPtot = -18978.0360 - BOND = 27.4457 ANGLE = 13.4066 DIHED = 14.7647 - 1-4 NB = 13.4639 1-4 EEL = -633.1382 VDWAALS = 2720.0104 - EELEC = -21133.9891 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60518.3952 - Density = 0.9809 - DV/DL = -23.2404 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 494000 TIME(PS) = 1008.000 TEMP(K) = 304.52 PRESS = 0.0 - Etot = -15377.4525 EKtot = 3600.5835 EPtot = -18978.0360 - BOND = 27.4457 ANGLE = 13.4066 DIHED = 14.7647 - 1-4 NB = 13.4639 1-4 EEL = -633.1382 VDWAALS = 2720.0104 - EELEC = -21133.9891 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60518.3952 - Density = 0.9821 - DV/DL = -23.2404 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 221.38 - SC_Etot= 4.6191 SC_EKtot= 4.6191 SC_EPtot = 0.0000 - SC_BOND= 3.0705 SC_ANGLE= 1.9732 SC_DIHED = 6.3247 - SC_14NB= 0.5380 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 495000 TIME(PS) = 1010.000 TEMP(K) = 298.70 PRESS = 0.0 - Etot = -15503.9170 EKtot = 3525.5154 EPtot = -19029.4324 - BOND = 29.4986 ANGLE = 13.6273 DIHED = 17.0725 - 1-4 NB = 16.8123 1-4 EEL = -643.7850 VDWAALS = 2825.5758 - EELEC = -21288.2339 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60701.1527 - Density = 0.9779 - DV/DL = -44.0655 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 495000 TIME(PS) = 1010.000 TEMP(K) = 298.78 PRESS = 0.0 - Etot = -15496.6997 EKtot = 3532.7327 EPtot = -19029.4324 - BOND = 29.4986 ANGLE = 13.6273 DIHED = 17.0725 - 1-4 NB = 16.8123 1-4 EEL = -643.7850 VDWAALS = 2825.5758 - EELEC = -21288.2339 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60701.1527 - Density = 0.9791 - DV/DL = -44.0655 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 356.95 - SC_Etot= 7.4480 SC_EKtot= 7.4480 SC_EPtot = 0.0000 - SC_BOND= 1.9520 SC_ANGLE= 4.0135 SC_DIHED = 8.1675 - SC_14NB= 0.6642 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 496000 TIME(PS) = 1012.000 TEMP(K) = 303.07 PRESS = 0.0 - Etot = -15412.5700 EKtot = 3577.0596 EPtot = -18989.6296 - BOND = 20.3514 ANGLE = 16.8819 DIHED = 25.7632 - 1-4 NB = 13.1277 1-4 EEL = -641.0991 VDWAALS = 2774.8809 - EELEC = -21199.5357 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60436.3247 - Density = 0.9822 - DV/DL = -40.8489 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 496000 TIME(PS) = 1012.000 TEMP(K) = 303.04 PRESS = 0.0 - Etot = -15406.5757 EKtot = 3583.0540 EPtot = -18989.6296 - BOND = 20.3514 ANGLE = 16.8819 DIHED = 25.7632 - 1-4 NB = 13.1277 1-4 EEL = -641.0991 VDWAALS = 2774.8809 - EELEC = -21199.5357 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60436.3247 - Density = 0.9834 - DV/DL = -40.8489 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 311.10 - SC_Etot= 6.4912 SC_EKtot= 6.4912 SC_EPtot = 0.0000 - SC_BOND= 2.8721 SC_ANGLE= 2.2741 SC_DIHED = 8.1232 - SC_14NB= 0.7278 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 497000 TIME(PS) = 1014.000 TEMP(K) = 298.14 PRESS = 0.0 - Etot = -15485.6372 EKtot = 3518.9380 EPtot = -19004.5752 - BOND = 18.8798 ANGLE = 20.1017 DIHED = 26.5761 - 1-4 NB = 17.6789 1-4 EEL = -658.0199 VDWAALS = 2847.1710 - EELEC = -21276.9628 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60176.9382 - Density = 0.9864 - DV/DL = -33.4296 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 497000 TIME(PS) = 1014.000 TEMP(K) = 298.08 PRESS = 0.0 - Etot = -15480.0837 EKtot = 3524.4915 EPtot = -19004.5752 - BOND = 18.8798 ANGLE = 20.1017 DIHED = 26.5761 - 1-4 NB = 17.6789 1-4 EEL = -658.0199 VDWAALS = 2847.1710 - EELEC = -21276.9628 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60176.9382 - Density = 0.9876 - DV/DL = -33.4296 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 328.63 - SC_Etot= 6.8570 SC_EKtot= 6.8570 SC_EPtot = 0.0000 - SC_BOND= 1.6026 SC_ANGLE= 3.6081 SC_DIHED = 3.6385 - SC_14NB= 1.2019 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 498000 TIME(PS) = 1016.000 TEMP(K) = 290.01 PRESS = 0.0 - Etot = -15654.1097 EKtot = 3422.9399 EPtot = -19077.0496 - BOND = 19.8488 ANGLE = 16.2153 DIHED = 21.1965 - 1-4 NB = 15.2191 1-4 EEL = -636.2522 VDWAALS = 2757.2625 - EELEC = -21270.5397 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60890.2860 - Density = 0.9749 - DV/DL = -44.4397 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 498000 TIME(PS) = 1016.000 TEMP(K) = 290.08 PRESS = 0.0 - Etot = -15647.1883 EKtot = 3429.8613 EPtot = -19077.0496 - BOND = 19.8488 ANGLE = 16.2153 DIHED = 21.1965 - 1-4 NB = 15.2191 1-4 EEL = -636.2522 VDWAALS = 2757.2625 - EELEC = -21270.5397 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60890.2860 - Density = 0.9761 - DV/DL = -44.4397 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 342.94 - SC_Etot= 7.1556 SC_EKtot= 7.1556 SC_EPtot = 0.0000 - SC_BOND= 5.0928 SC_ANGLE= 3.8821 SC_DIHED = 7.1085 - SC_14NB= 0.3609 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 499000 TIME(PS) = 1018.000 TEMP(K) = 296.69 PRESS = 0.0 - Etot = -15532.3512 EKtot = 3501.7869 EPtot = -19034.1380 - BOND = 20.5459 ANGLE = 20.4966 DIHED = 21.8980 - 1-4 NB = 17.0762 1-4 EEL = -647.2826 VDWAALS = 2694.9218 - EELEC = -21161.7939 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60623.6932 - Density = 0.9791 - DV/DL = -44.9482 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 499000 TIME(PS) = 1018.000 TEMP(K) = 296.80 PRESS = 0.0 - Etot = -15524.8273 EKtot = 3509.3108 EPtot = -19034.1380 - BOND = 20.5459 ANGLE = 20.4966 DIHED = 21.8980 - 1-4 NB = 17.0762 1-4 EEL = -647.2826 VDWAALS = 2694.9218 - EELEC = -21161.7939 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60623.6932 - Density = 0.9804 - DV/DL = -44.9482 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 369.53 - SC_Etot= 7.7104 SC_EKtot= 7.7104 SC_EPtot = 0.0000 - SC_BOND= 2.7288 SC_ANGLE= 2.1953 SC_DIHED = 8.7503 - SC_14NB= 0.6751 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 296.20 PRESS = 0.0 - Etot = -15482.0295 EKtot = 3496.0417 EPtot = -18978.0712 - BOND = 24.5764 ANGLE = 21.3702 DIHED = 13.3805 - 1-4 NB = 14.5507 1-4 EEL = -638.9402 VDWAALS = 2689.8084 - EELEC = -21102.8172 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60831.8191 - Density = 0.9758 - DV/DL = -39.3775 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 295.90 PRESS = 0.0 - Etot = -15479.4128 EKtot = 3498.6584 EPtot = -18978.0712 - BOND = 24.5764 ANGLE = 21.3702 DIHED = 13.3805 - 1-4 NB = 14.5507 1-4 EEL = -638.9402 VDWAALS = 2689.8084 - EELEC = -21102.8172 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60831.8191 - Density = 0.9770 - DV/DL = -39.3775 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 168.66 - SC_Etot= 3.5193 SC_EKtot= 3.5193 SC_EPtot = 0.0000 - SC_BOND= 1.1718 SC_ANGLE= 2.3327 SC_DIHED = 5.3161 - SC_14NB= 0.8263 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.75 PRESS = 0.0 - Etot = -15493.9709 EKtot = 3526.0836 EPtot = -19020.0545 - BOND = 20.4140 ANGLE = 19.9949 DIHED = 17.3636 - 1-4 NB = 14.9779 1-4 EEL = -640.4887 VDWAALS = 2779.9761 - EELEC = -21232.2923 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60056.3695 - Density = 0.9884 - DV/DL = -35.7516 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.90 PRESS = 0.0 - Etot = 89.4369 EKtot = 46.0069 EPtot = 73.5294 - BOND = 3.7102 ANGLE = 3.4642 DIHED = 3.7225 - 1-4 NB = 1.4199 1-4 EEL = 4.3822 VDWAALS = 70.2417 - EELEC = 116.5093 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 409.5254 - Density = 0.0067 - DV/DL = 7.4205 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.68 PRESS = 0.0 - Etot = -15488.5535 EKtot = 3531.5010 EPtot = -19020.0545 - BOND = 20.4140 ANGLE = 19.9949 DIHED = 17.3636 - 1-4 NB = 14.9779 1-4 EEL = -640.4887 VDWAALS = 2779.9761 - EELEC = -21232.2923 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60056.3695 - Density = 0.9897 - DV/DL = -35.7516 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 296.08 - SC_Etot= 18.1321 SC_EKtot= 6.1779 SC_EPtot = 11.9543 - SC_BOND= 2.7140 SC_ANGLE= 3.4115 SC_DIHED = 5.3391 - SC_14NB= 0.6100 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.90 PRESS = 0.0 - Etot = 89.4032 EKtot = 46.0982 EPtot = 73.5294 - BOND = 3.7102 ANGLE = 3.4642 DIHED = 3.7225 - 1-4 NB = 1.4199 1-4 EEL = 4.3822 VDWAALS = 70.2417 - EELEC = 116.5093 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 409.5254 - Density = 0.0068 - DV/DL = 7.4205 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 88.18 - SC_Etot= 3.1785 SC_EKtot= 1.8399 SC_EPtot = 2.6703 - SC_BOND= 1.4029 SC_ANGLE= 1.4597 SC_DIHED = 1.6137 - SC_14NB= 0.2909 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.90 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -35.3953 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3359 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -35.3953 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 500000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.39 PRESS = 0.0 - Etot = -15506.8517 EKtot = 3521.9009 EPtot = -19028.7526 - BOND = 20.5004 ANGLE = 20.3601 DIHED = 17.5340 - 1-4 NB = 14.9976 1-4 EEL = -640.0572 VDWAALS = 2782.3565 - EELEC = -21244.4440 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60078.2284 - Density = 0.9881 - DV/DL = -36.0460 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.93 PRESS = 0.0 - Etot = 149.8546 EKtot = 58.2177 EPtot = 112.4650 - BOND = 3.8646 ANGLE = 3.5869 DIHED = 3.5509 - 1-4 NB = 1.4255 1-4 EEL = 4.3509 VDWAALS = 79.4712 - EELEC = 169.4266 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 365.1130 - Density = 0.0060 - DV/DL = 7.5359 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 500000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.33 PRESS = 0.0 - Etot = -15501.3872 EKtot = 3527.3653 EPtot = -19028.7526 - BOND = 20.5004 ANGLE = 20.3601 DIHED = 17.5340 - 1-4 NB = 14.9976 1-4 EEL = -640.0572 VDWAALS = 2782.3565 - EELEC = -21244.4440 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60078.2284 - Density = 0.9893 - DV/DL = -36.0460 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 297.56 - SC_Etot= 18.3092 SC_EKtot= 6.2088 SC_EPtot = 12.1004 - SC_BOND= 2.7652 SC_ANGLE= 3.3789 SC_DIHED = 5.4624 - SC_14NB= 0.6164 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.93 PRESS = 0.0 - Etot = 149.8920 EKtot = 58.2685 EPtot = 112.4650 - BOND = 3.8646 ANGLE = 3.5869 DIHED = 3.5509 - 1-4 NB = 1.4255 1-4 EEL = 4.3509 VDWAALS = 79.4712 - EELEC = 169.4266 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 365.1130 - Density = 0.0060 - DV/DL = 7.5359 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 92.26 - SC_Etot= 3.3707 SC_EKtot= 1.9251 SC_EPtot = 2.7596 - SC_BOND= 1.4950 SC_ANGLE= 1.4679 SC_DIHED = 1.6080 - SC_14NB= 0.2897 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 500000 STEPS - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.93 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = -35.6849 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3358 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = -35.6849 - ------------------------------------------------------------------------------ - -| MC Barostat: 5000 volume changes attempted. -| MC Barostat: 1966 changes successful ( 39.32%) - ------------------------------------------------------------------------------ - --------------------------------------------------------------------------------- - 5. TIMINGS --------------------------------------------------------------------------------- - -| NonSetup CPU Time in Major Routines: -| -| Routine Sec % -| ------------------------------ -| Nonbond 226.16 81.80 -| Bond 0.00 0.00 -| Angle 0.00 0.00 -| Dihedral 0.00 0.00 -| Shake 4.82 1.74 -| RunMD 43.68 15.80 -| Other 1.81 0.66 -| ------------------------------ -| Total 276.48 - -| PME Nonbond Pairlist CPU Time: -| -| Routine Sec % -| --------------------------------- -| Set Up Cit 0.00 0.00 -| Build List 0.00 0.00 -| --------------------------------- -| Total 0.00 0.00 - -| PME Direct Force CPU Time: -| -| Routine Sec % -| --------------------------------- -| NonBonded Calc 0.00 0.00 -| Exclude Masked 0.00 0.00 -| Other 0.37 0.13 -| --------------------------------- -| Total 0.37 0.13 - -| PME Reciprocal Force CPU Time: -| -| Routine Sec % -| --------------------------------- -| 1D bspline 0.00 0.00 -| Grid Charges 0.00 0.00 -| Scalar Sum 0.00 0.00 -| Gradient Sum 0.00 0.00 -| FFT 0.00 0.00 -| --------------------------------- -| Total 0.00 0.00 - -| Final Performance Info: -| ----------------------------------------------------- -| Average timings for last 67000 steps: -| Elapsed(s) = 36.90 Per Step(ms) = 0.55 -| ns/day = 313.79 seconds/ns = 275.34 -| -| Average timings for all steps: -| Elapsed(s) = 277.63 Per Step(ms) = 0.56 -| ns/day = 311.21 seconds/ns = 277.63 -| ----------------------------------------------------- - -| Setup CPU time: 0.95 seconds -| NonSetup CPU time: 276.48 seconds -| Total CPU time: 277.42 seconds 0.08 hours - -| Setup wall time: 1 seconds -| NonSetup wall time: 277 seconds -| Total wall time: 278 seconds 0.08 hours diff --git a/src/alchemtest/amber/simplesolvated/vdw/0.95206/ti-0.95206.out.tar.bz2 b/src/alchemtest/amber/simplesolvated/vdw/0.95206/ti-0.95206.out.tar.bz2 new file mode 100644 index 0000000000000000000000000000000000000000..394dc9c5629aaf19d41a0e8262e17743c663a6f4 GIT binary patch literal 64885 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9abfcc7..0000000 --- a/src/alchemtest/amber/testfiles/no_atomic_section.out +++ /dev/null @@ -1,346 +0,0 @@ - - ------------------------------------------------------- - Amber 16 PMEMD 2016 - ------------------------------------------------------- - -| PMEMD implementation of SANDER, Release 16 - -| Run on 09/25/2017 at 15:27:20 - -| Executable path: /software/amber16_latest_patched/bin/pmemd.cuda -| Working directory: /free_energy/17124-1~18637-1/solvated/charge/0.00 -| Hostname: stxcompute013 - - [-O]verwriting output - -File Assignments: -| MDIN: ti.in -| MDOUT: ti-0.00.out -| INPCRD: heat-0.00.rst7 -| PARM: ti.parm7 -| RESTRT: ti-0.00.rst7 -| REFC: heat-0.00.rst7 -| MDVEL: mdvel -| MDEN: ti-0.00.en -| MDCRD: ti-0.00.nc -| MDINFO: ti-0.00.info -| MDFRC: mdfrc - - - Here is the input file: - -TI/FEP, NpT, charge transformation - &cntrl - ! please adjust namelist parameters to your needs! - - ! parameters for general MD - imin = 0, nstlim = 500000, irest = 1, ntx = 5, dt = 0.002, - ntt = 3, temp0 = 298.0, gamma_ln = 2.0, ig = -1, - ntb = 2, - ntp = 1, barostat = 2, pres0 = 1.01325, taup = 2.0, - ntwe = 1000, ntwx = 10000, ntpr = 1000, ntwr = 50000, ntave = 50000, - ioutfm = 1, iwrap = 1, ntxo = 2, - - ! parameters for alchemical free energy simulation - ntc = 2, ntf = 1, - noshakemask = ':1,2', - - icfe = 1, ifsc = 0, clambda = 0.00, scalpha = 0.5, scbeta = 12.0, - ifmbar = 0, bar_intervall = 500, bar_l_min = 0.0, bar_l_max = 1.0, - bar_l_incr = 0.1, ! ntpr = bar_intervall for alchemical analysis tool - - timask1=':1', timask2=':2', -scmask1='', -scmask2='', - crgmask = '', - / - &ewald - / - - -Note: ig = -1. Setting random seed to 914176 based on wallclock time in - microseconds. -| irandom = 1, using AMBER's internal random number generator (default). - -|--------------------- INFORMATION ---------------------- -| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. -| Version 16.0.0 -| -| 02/25/2016 -| -| Implementation by: -| Ross C. Walker (SDSC) -| Scott Le Grand (nVIDIA) -| -| Precision model in use: -| [SPFP] - Single Precision Forces, 64-bit Fixed Point -| Accumulation. (Default) -| -|-------------------------------------------------------- - -|----------------- CITATION INFORMATION ----------------- -| -| When publishing work that utilized the CUDA version -| of AMBER, please cite the following in addition to -| the regular AMBER citations: -| -| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan -| Poole; Scott Le Grand; Ross C. Walker "Routine -| microsecond molecular dynamics simulations with -| AMBER - Part II: Particle Mesh Ewald", J. Chem. -| Theory Comput., 2013, 9 (9), pp3878-3888, -| DOI: 10.1021/ct400314y. -| -| - Andreas W. Goetz; Mark J. Williamson; Dong Xu; -| Duncan Poole; Scott Le Grand; Ross C. Walker -| "Routine microsecond molecular dynamics simulations -| with AMBER - Part I: Generalized Born", J. Chem. -| Theory Comput., 2012, 8 (5), pp1542-1555. -| -| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker -| "SPFP: Speed without compromise - a mixed precision -| model for GPU accelerated molecular dynamics -| simulations.", Comp. Phys. Comm., 2013, 184 -| pp374-380, DOI: 10.1016/j.cpc.2012.09.022 -| -|-------------------------------------------------------- - -|------------------- GPU DEVICE INFO -------------------- -| -| CUDA_VISIBLE_DEVICES: 2 -| CUDA Capable Devices Detected: 1 -| CUDA Device ID in use: 0 -| CUDA Device Name: GeForce GTX 1080 Ti -| CUDA Device Global Mem Size: 11172 MB -| CUDA Device Num Multiprocessors: 28 -| CUDA Device Core Freq: 1.58 GHz -| -|-------------------------------------------------------- - - -| Conditional Compilation Defines Used: -| PUBFFT -| BINTRAJ -| CUDA -| EMIL - -| Largest sphere to fit in unit cell has radius = 17.062 - -| New format PARM file being parsed. -| Version = 1.000 Date = 09/25/17 Time = 14:56:00 - -| Note: 1-4 EEL scale factors are being read from the topology file. - -| Note: 1-4 VDW scale factors are being read from the topology file. -| Duplicated 0 dihedrals - -| Duplicated 0 dihedrals - --------------------------------------------------------------------------------- - 1. RESOURCE USE: --------------------------------------------------------------------------------- - - getting box info from netcdf restart file - NATOM = 5986 NTYPES = 15 NBONH = 5926 MBONA = 62 - NTHETH = 94 MTHETA = 84 NPHIH = 149 MPHIA = 130 - NHPARM = 0 NPARM = 0 NNB = 8354 NRES = 1962 - NBONA = 62 NTHETA = 84 NPHIA = 130 NUMBND = 20 - NUMANG = 30 NPTRA = 21 NATYP = 16 NPHB = 1 - IFBOX = 1 NMXRS = 53 IFCAP = 0 NEXTRA = 0 - NCOPY = 0 - -| Coordinate Index Table dimensions: 9 9 7 -| Direct force subcell size = 4.5418 4.7790 4.8749 - - BOX TYPE: RECTILINEAR - --------------------------------------------------------------------------------- - 2. CONTROL DATA FOR THE RUN --------------------------------------------------------------------------------- - -INT - -General flags: - imin = 0, nmropt = 0 - -Nature and format of input: - ntx = 5, irest = 1, ntrx = 1 - -Nature and format of output: - ntxo = 2, ntpr = 1000, ntrx = 1, ntwr = 50000 - iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 1000 - ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 - -Potential function: - ntf = 1, ntb = 2, igb = 0, nsnb = 25 - ipol = 0, gbsa = 0, iesp = 0 - dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 - -Frozen or restrained atoms: - ibelly = 0, ntr = 0 - -Molecular dynamics: - nstlim = 500000, nscm = 1000, nrespa = 1 - t = 0.00000, dt = 0.00200, vlimit = -1.00000 - -Langevin dynamics temperature regulation: - ig = 914176 - temp0 = 298.00000, tempi = 0.00000, gamma_ln= 2.00000 - -Pressure regulation: - ntp = 1 - pres0 = 1.01325, comp = 44.60000, taup = 2.00000 - Monte-Carlo Barostat: - mcbarint = 100 - -SHAKE: - ntc = 2, jfastw = 0 - tol = 0.00001 - -Free energy options: - icfe = 1, ifsc = 0, klambda = 1 - clambda = 0.0000, scalpha = 0.5000, scbeta = 12.0000 - sceeorder = 2 - dynlmb = 0.0000 logdvdl = 0 - -| Intermolecular bonds treatment: -| no_intermolecular_bonds = 1 - -| Energy averages sample interval: -| ene_avg_sampling = 1 - -Ewald parameters: - verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 - vdwmeth = 1, eedmeth = 1, netfrc = 1 - Box X = 40.877 Box Y = 43.011 Box Z = 34.124 - Alpha = 90.000 Beta = 90.000 Gamma = 90.000 - NFFT1 = 48 NFFT2 = 48 NFFT3 = 36 - Cutoff= 8.000 Tol =0.100E-04 - Ewald Coefficient = 0.34864 - Interpolation order = 4 - TI Mask 1 :1; matches 53 atoms - TI Mask 2 :2; matches 53 atoms - TI region 1: 5933 atoms - TI region 2: 5933 atoms - Checking for mismatched coordinates. - Noshake mask :1,2; matches 106 atoms. -| MONTE CARLO BAROSTAT IMPORTANT NOTE: -| The Monte-Carlo barostat does not require the virial to adjust the system volume. -| Since it is an expensive calculation, it is skipped for efficiency. A side-effect -| is that the reported pressure is always 0 because it is not calculated. - --------------------------------------------------------------------------------- - 4. RESULTS --------------------------------------------------------------------------------- - - --------------------------------------------------- - APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION - using 5000.0 points per unit in tabled values - TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff -| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 -| CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960 - --------------------------------------------------- -|--------------------------------------------------- -| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION -| with 50.0 points per unit in tabled values -| Relative Error Limit not exceeded for r .gt. 2.47 -| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION -| with 50.0 points per unit in tabled values -| Relative Error Limit not exceeded for r .gt. 2.89 -|--------------------------------------------------- - -| TI region 1 - - - NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 282.57 PRESS = 0.0 - Etot = -16242.4953 EKtot = 3352.8884 EPtot = -19595.3837 - BOND = 20.2632 ANGLE = 23.4064 DIHED = 22.6658 - 1-4 NB = 13.3233 1-4 EEL = -636.1843 VDWAALS = 3034.6072 - EELEC = -22073.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60747.2943 - Density = 0.9766 - DV/DL = -46.0753 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 282.57 PRESS = 0.0 - Etot = -16242.4951 EKtot = 3352.8887 EPtot = -19595.3837 - BOND = 20.2632 ANGLE = 23.4064 DIHED = 22.6658 - 1-4 NB = 13.3233 1-4 EEL = -636.1843 VDWAALS = 3034.6072 - EELEC = -22073.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60747.2943 - Density = 0.9766 - DV/DL = -46.0753 - ------------------------------------------------------------------------------ - - --------------------------------------------------------------------------------- - 5. TIMINGS --------------------------------------------------------------------------------- - -| NonSetup CPU Time in Major Routines: -| -| Routine Sec % -| ------------------------------ -| Nonbond 207.14 80.35 -| Bond 0.00 0.00 -| Angle 0.00 0.00 -| Dihedral 0.00 0.00 -| Shake 4.49 1.74 -| RunMD 44.23 17.16 -| Other 1.93 0.75 -| ------------------------------ -| Total 257.79 - -| PME Nonbond Pairlist CPU Time: -| -| Routine Sec % -| --------------------------------- -| Set Up Cit 0.00 0.00 -| Build List 0.00 0.00 -| --------------------------------- -| Total 0.00 0.00 - -| PME Direct Force CPU Time: -| -| Routine Sec % -| --------------------------------- -| NonBonded Calc 0.00 0.00 -| Exclude Masked 0.00 0.00 -| Other 0.42 0.16 -| --------------------------------- -| Total 0.42 0.16 - -| PME Reciprocal Force CPU Time: -| -| Routine Sec % -| --------------------------------- -| 1D bspline 0.00 0.00 -| Grid Charges 0.00 0.00 -| Scalar Sum 0.00 0.00 -| Gradient Sum 0.00 0.00 -| FFT 0.00 0.00 -| --------------------------------- -| Total 0.00 0.00 - -| Final Performance Info: -| ----------------------------------------------------- -| Average timings for last 36000 steps: -| Elapsed(s) = 18.58 Per Step(ms) = 0.52 -| ns/day = 334.81 seconds/ns = 258.06 -| -| Average timings for all steps: -| Elapsed(s) = 259.14 Per Step(ms) = 0.52 -| ns/day = 333.41 seconds/ns = 259.14 -| ----------------------------------------------------- - -| Setup CPU time: 0.90 seconds -| NonSetup CPU time: 257.79 seconds -| Total CPU time: 258.70 seconds 0.07 hours - -| Setup wall time: 1 seconds -| NonSetup wall time: 259 seconds -| Total wall time: 260 seconds 0.07 hours diff --git a/src/alchemtest/amber/testfiles/no_atomic_section.out.tar.bz2 b/src/alchemtest/amber/testfiles/no_atomic_section.out.tar.bz2 new file mode 100644 index 0000000000000000000000000000000000000000..e60b6751d81a598f69c2e9ae95b286ce05f56abf GIT binary patch literal 4443 zcmV-h5v1-yT4*^jL0KkKS-Ye~|zG^wM+p|N4Lb-}?Xm|Mdg_00>|bz4tj? 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Setting random seed to 914176 based on wallclock time in - microseconds. -| irandom = 1, using AMBER's internal random number generator (default). - -|--------------------- INFORMATION ---------------------- -| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. -| Version 16.0.0 -| -| 02/25/2016 -| -| Implementation by: -| Ross C. Walker (SDSC) -| Scott Le Grand (nVIDIA) -| -| Precision model in use: -| [SPFP] - Single Precision Forces, 64-bit Fixed Point -| Accumulation. (Default) -| -|-------------------------------------------------------- - -|----------------- CITATION INFORMATION ----------------- -| -| When publishing work that utilized the CUDA version -| of AMBER, please cite the following in addition to -| the regular AMBER citations: -| -| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan -| Poole; Scott Le Grand; Ross C. Walker "Routine -| microsecond molecular dynamics simulations with -| AMBER - Part II: Particle Mesh Ewald", J. Chem. -| Theory Comput., 2013, 9 (9), pp3878-3888, -| DOI: 10.1021/ct400314y. -| -| - Andreas W. Goetz; Mark J. Williamson; Dong Xu; -| Duncan Poole; Scott Le Grand; Ross C. Walker -| "Routine microsecond molecular dynamics simulations -| with AMBER - Part I: Generalized Born", J. Chem. -| Theory Comput., 2012, 8 (5), pp1542-1555. -| -| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker -| "SPFP: Speed without compromise - a mixed precision -| model for GPU accelerated molecular dynamics -| simulations.", Comp. Phys. Comm., 2013, 184 -| pp374-380, DOI: 10.1016/j.cpc.2012.09.022 -| -|-------------------------------------------------------- - -|------------------- GPU DEVICE INFO -------------------- -| -| CUDA_VISIBLE_DEVICES: 2 -| CUDA Capable Devices Detected: 1 -| CUDA Device ID in use: 0 -| CUDA Device Name: GeForce GTX 1080 Ti -| CUDA Device Global Mem Size: 11172 MB -| CUDA Device Num Multiprocessors: 28 -| CUDA Device Core Freq: 1.58 GHz -| -|-------------------------------------------------------- - - -| Conditional Compilation Defines Used: -| PUBFFT -| BINTRAJ -| CUDA -| EMIL - -| Largest sphere to fit in unit cell has radius = 17.062 - -| New format PARM file being parsed. -| Version = 1.000 Date = 09/25/17 Time = 14:56:00 - -| Note: 1-4 EEL scale factors are being read from the topology file. - -| Note: 1-4 VDW scale factors are being read from the topology file. -| Duplicated 0 dihedrals - -| Duplicated 0 dihedrals - --------------------------------------------------------------------------------- - 1. RESOURCE USE: --------------------------------------------------------------------------------- - - getting box info from netcdf restart file - NATOM = 5986 NTYPES = 15 NBONH = 5926 MBONA = 62 - NTHETH = 94 MTHETA = 84 NPHIH = 149 MPHIA = 130 - NHPARM = 0 NPARM = 0 NNB = 8354 NRES = 1962 - NBONA = 62 NTHETA = 84 NPHIA = 130 NUMBND = 20 - NUMANG = 30 NPTRA = 21 NATYP = 16 NPHB = 1 - IFBOX = 1 NMXRS = 53 IFCAP = 0 NEXTRA = 0 - NCOPY = 0 - -| Coordinate Index Table dimensions: 9 9 7 -| Direct force subcell size = 4.5418 4.7790 4.8749 - - BOX TYPE: RECTILINEAR - - --------------------------------------------------------------------------------- - 3. ATOMIC COORDINATES AND VELOCITIES --------------------------------------------------------------------------------- - -INT - begin time read from input coords = 20.000 ps - - - Number of triangulated 3-point waters found: 1960 - Removing shake constraints from C30 INT 1 -- H52 INT 1 - Removing shake constraints from C30 INT 1 -- H53 INT 1 - Removing shake constraints from C30 INT 1 -- H51 INT 1 - Removing shake constraints from C26 INT 1 -- H47 INT 1 - Removing shake constraints from C26 INT 1 -- H48 INT 1 - Removing shake constraints from C26 INT 1 -- H49 INT 1 - Removing shake constraints from C24 INT 1 -- H46 INT 1 - Removing shake constraints from N27 INT 1 -- H50 INT 1 - Removing shake constraints from C21 INT 1 -- H45 INT 1 - Removing shake constraints from C20 INT 1 -- H42 INT 1 - Removing shake constraints from C20 INT 1 -- H43 INT 1 - Removing shake constraints from C20 INT 1 -- H44 INT 1 - Removing shake constraints from C16 INT 1 -- H40 INT 1 - Removing shake constraints from C16 INT 1 -- H41 INT 1 - Removing shake constraints from N13 INT 1 -- H39 INT 1 - Removing shake constraints from N9 INT 1 -- H38 INT 1 - Removing shake constraints from N9 INT 1 -- H37 INT 1 - Removing shake constraints from C7 INT 1 -- H36 INT 1 - Removing shake constraints from C2 INT 1 -- H34 INT 1 - Removing shake constraints from C2 INT 1 -- H35 INT 1 - Removing shake constraints from C1 INT 1 -- H31 INT 1 - Removing shake constraints from C1 INT 1 -- H32 INT 1 - Removing shake constraints from C1 INT 1 -- H33 INT 1 - Removing shake constraints from C30 L1 2 -- H52 L1 2 - Removing shake constraints from C30 L1 2 -- H53 L1 2 - Removing shake constraints from C30 L1 2 -- H51 L1 2 - Removing shake constraints from C26 L1 2 -- H47 L1 2 - Removing shake constraints from C26 L1 2 -- H48 L1 2 - Removing shake constraints from C26 L1 2 -- H49 L1 2 - Removing shake constraints from C24 L1 2 -- H46 L1 2 - Removing shake constraints from N27 L1 2 -- H50 L1 2 - Removing shake constraints from C21 L1 2 -- H45 L1 2 - Removing shake constraints from C20 L1 2 -- H42 L1 2 - Removing shake constraints from C20 L1 2 -- H43 L1 2 - Removing shake constraints from C20 L1 2 -- H44 L1 2 - Removing shake constraints from C16 L1 2 -- H40 L1 2 - Removing shake constraints from C16 L1 2 -- H41 L1 2 - Removing shake constraints from N13 L1 2 -- H39 L1 2 - Removing shake constraints from N9 L1 2 -- H38 L1 2 - Removing shake constraints from N9 L1 2 -- H37 L1 2 - Removing shake constraints from C7 L1 2 -- H36 L1 2 - Removing shake constraints from C2 L1 2 -- H34 L1 2 - Removing shake constraints from C2 L1 2 -- H35 L1 2 - Removing shake constraints from C1 L1 2 -- H31 L1 2 - Removing shake constraints from C1 L1 2 -- H32 L1 2 - Removing shake constraints from C1 L1 2 -- H33 L1 2 - Number of shake restraints removed: 46 - - Sum of charges for TI region 1 = 0.00001100 - Forcing neutrality... - - - Sum of charges for TI region 2 = -0.00001000 - Forcing neutrality... - -| Dynamic Memory, Types Used: -| Reals 428736 -| Integers 234688 - -| Nonbonded Pairs Initial Allocation: 999811 - -| GPU memory information (estimate): -| KB of GPU memory in use: 34113 -| KB of CPU memory in use: 8001 - diff --git a/src/alchemtest/amber/testfiles/no_control_data.out.tar.bz2 b/src/alchemtest/amber/testfiles/no_control_data.out.tar.bz2 new file mode 100644 index 0000000000000000000000000000000000000000..682f9cba5561ac58dac5ef81f20c6ead5934ae52 GIT binary patch literal 2960 zcmV;B3vcv7T4*^jL0KkKS%Kw;ZvYKlf6)2<^w4ql|N4Lb-|GMW|MdU>ga7~tU<>_H z`ChQ&dn30_#8n%5=v8%{wYP8q(<70f(1K_H6HOxo(<*qIDd~ul^&X03$QpWpZ6=tW zr>H!jG|~V}LI5f0Pbg?@Ky5}xp#T5?001-$qZIT?Xl+wRp&De~qGD;0f-ww62xP)( zh-k@zU^7w?CTW#4Gz|k!A`ehB05lB%0D5X@GyrIDGzNo4fs;T1pa8_s(?HWe4H`56 zG-xD5AQ3PKCW?L~KUCAghpCB>00HR@28MtDZ2LB`ZSTabtt96(F+HLX(o7RhLO|Hr zgfK*4!5NVeFE(CpPVU`WU7-BzNtBx;42m}C*w#S~tQqjBDv+m5y7~N`mkQN$xrjm# z#sD#v5C&#uW(-B>8@1S$vF^t{49<=h{H}{P%bN!^d$ekPPpTk>1TpyChavaXUOnN& zJ>G7v*awCM4lYe6@Sa{?7&EPt$9k*Tn=Qyo3{rldE|v@W<`coK6Q&JYsc6(tQJwH6 z_W&;o0f_h8Vf9#hvAB>(3_Oo1!dTORAP~=#;=06;_4PsPZpy2u;X+iCB@#R^xn`Tr ztRRsfWTo|+bH_JLAxI(=2^#tF(};r#40x&Yr6M$>DAnpbH3fMF$_XNy9S~^I>+m6M zV{5aYKEEAtWv#EC@5R!tJw~G4i!|q$T7pTnd;tmu+g1a_D;9=^TI#m*?xAe+x7+{#0000000000 z01tjrt5B|6#gc7Ib(TrC)Hg*Ch*0-ZiX3|`y^A{aX~~ODNkc-Az!Rq`46yWK{|93w zTLXAJh{V8R$~#ByDbX<1acMuVxjUMq@8fe++G+NoyauwpHTCbD6GPpIi04D%K%NpTafrQ?^Vp;1_k#=vhobS>B(9%P1J26HU*33w<0> z!F{{qYgDuZL=Ec#oXH79-Fd=mT=Ro4-}P8RA`XXsTOJNGQo=f6F(&2+n z19CH?W=VXo$YDT1C)QA)H^3wmKrEvXC8H#cJ0Xsk#E+0GcdyO+OkN=o1NFpC`l%u2 zV#rWE6HFn9jA935)2jZgqN?rDmL##)RJD-tEQ{#*l9{IoW)NL>S~TiiZSqNoN^&Hj z43Ro1DweN<#yY9QvVYW+8jiF{Av6+S>?=!*_1t>}wTU5#iHRYJ`bOWzLhb^=0qX+j zHkQcw+78qxMkE8dlJ5=rt*eM`W=t>1C)yXvUpq2@#$AZ!5{vG*65?%90J8w{+QpYi z-D!{Rwcjz^DpQafxMD@BdYv&?PJO>0@}-UD1qmsOJO z#~X{{(%%=ddrRBxO!muON}q{4)b6wz2i}Ng{_n374?rs*g`(dWd#GP(#>Wdf)~LE zC{HvV7H(=mpKT6_JwMVAwV01Lq0k}DM30U{=co+!RudaOWtaq^k%Vdco7)?@pepppqq+PVsa^uLeFM`gK7C1yT z(9%aR8cTha9Lfi^px|m}IY}4*(ouzCQPI+@`x#6TF=ob>6?DnPqE-+EB1a_}#`2QF zDk&+q`i#dH>4FZ%m~GnWH0=c-0`U|% z&~0*hih6ta)U!(#U)1*FOzNZIn^#xI`#kSS4vw`COuB~Ebks-7*o`HSVVCPcg(0f9w^;GxHo-4oSS0HBWUu4H}S4L!M0C1nQ!f3eypKr%djv9;gKC|U6${>&ifcszue$YOJ?yTcloe7$D!m& zBQpbF;BB#>b%*BJ7IodjT6_9#tcX(z{RKrAX4ok(6|Bn>*2rgz zn{mhT1=jAwo2X1E&BEHErTL;EFqRNYE5D1nP9#L6s0krL1TKakT4W@U%1Y_Q{Ra<@ z<7?)0t~i0$Q^&8P24J(Hcap#fjP=BOn6qOZ?<<51>nr6 z49m#E>Uc?bOaiGZZUCM-ieMqhka5=dyBQG>w%KuHV7^kV#S!K?xaN-JEe0YSdhdpC z9N@)HK&wKE^#%*vbZ_!Gsv33F!cmSXBugK0Mcx`%wl^Jkfq5gc!DZZHUQ|20wyg`% zuM5zd%%GEHqfO7%Vpdm_DptNOCZS>J>dyaQ4s^TtsV literal 0 HcmV?d00001 diff --git a/src/alchemtest/amber/testfiles/no_dHdl_data_points.out b/src/alchemtest/amber/testfiles/no_dHdl_data_points.out deleted file mode 100644 index ca1d3b0..0000000 --- a/src/alchemtest/amber/testfiles/no_dHdl_data_points.out +++ /dev/null @@ -1,470 +0,0 @@ - - ------------------------------------------------------- - Amber 16 PMEMD 2016 - ------------------------------------------------------- - -| PMEMD implementation of SANDER, Release 16 - -| Run on 12/31/2017 at 13:28:12 - -| Executable path: /home/ballen/amber16mbar/bin/pmemd.cuda -| Working directory: /home/ballen/inputs_for_FEP/Bace_LE/free_energy_mbar/CAT-13d~CAT-17a/complex/decharge/0.00 -| Hostname: stxcompute018 - - [-O]verwriting output - -File Assignments: -| MDIN: ti.in -| MDOUT: ti-0.00.out -| INPCRD: heat-0.00.rst7 -| PARM: ti.parm7 -| RESTRT: ti-0.00.rst7 -| REFC: heat-0.00.rst7 -| MDVEL: mdvel -| MDEN: ti-0.00.en -| MDCRD: ti-0.00.nc -| MDINFO: ti-0.00.info -| MDFRC: mdfrc - - - Here is the input file: - -TI/FEP, NpT, decharge transformation - &cntrl - ! please adjust namelist parameters to your needs! - - ! parameters for general MD - imin = 0, nstlim = 500000, irest = 1, ntx = 5, dt = 0.002, - ntt = 3, temp0 = 298.0, gamma_ln = 2.0, ig = -1, - ntb = 2, - ntp = 1, barostat = 2, pres0 = 1.01325, taup = 2.0, - ntwe = 100, ntwx = 10000, ntpr = 1000, ntwr = 50000, ntave = 50000, - ioutfm = 1, iwrap = 1, ntxo = 2, - - ! parameters for alchemical free energy simulation - ntc = 2, ntf = 1, - noshakemask = ':1,2', - - icfe = 1, ifsc = 0, clambda = 0.00, scalpha = 0.5, scbeta = 12.0, - ifmbar = 1, mbar_lambda = 0.00 0.25 0.50 0.75 1.00, - mbar_states = 5, bar_intervall = 1000, ! ntpr = bar_intervall for alchemical - - timask1=':1', timask2=':2', -scmask1='', -scmask2='', - crgmask = ':2@H34', - / - &ewald - / - - -Note: ig = -1. Setting random seed to 196982 based on wallclock time in - microseconds. -| irandom = 1, using AMBER's internal random number generator (default). - -|--------------------- INFORMATION ---------------------- -| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. -| Version 16.0.0 -| -| 02/25/2016 -| -| Implementation by: -| Ross C. Walker (SDSC) -| Scott Le Grand (nVIDIA) -| -| Precision model in use: -| [SPFP] - Single Precision Forces, 64-bit Fixed Point -| Accumulation. (Default) -| -|-------------------------------------------------------- - -|----------------- CITATION INFORMATION ----------------- -| -| When publishing work that utilized the CUDA version -| of AMBER, please cite the following in addition to -| the regular AMBER citations: -| -| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan -| Poole; Scott Le Grand; Ross C. Walker "Routine -| microsecond molecular dynamics simulations with -| AMBER - Part II: Particle Mesh Ewald", J. Chem. -| Theory Comput., 2013, 9 (9), pp3878-3888, -| DOI: 10.1021/ct400314y. -| -| - Andreas W. Goetz; Mark J. Williamson; Dong Xu; -| Duncan Poole; Scott Le Grand; Ross C. Walker -| "Routine microsecond molecular dynamics simulations -| with AMBER - Part I: Generalized Born", J. Chem. -| Theory Comput., 2012, 8 (5), pp1542-1555. -| -| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker -| "SPFP: Speed without compromise - a mixed precision -| model for GPU accelerated molecular dynamics -| simulations.", Comp. Phys. Comm., 2013, 184 -| pp374-380, DOI: 10.1016/j.cpc.2012.09.022 -| -| When publishing work that utilized the CUDA version -| of TI, BAR, MBAR or FEP please cite the following -| in addition to the regular AMBER GPU citations: -| -| - Daniel J. Mermelstein; Charles Lin; Gard Nelson; -| Rachael Kretsch; J. Andrew McCammon;Ross C. Walker -| "Fast and Flexible GPU Accelerated Binding -| "Free Energy Calculations within the AMBER Molecular -| "Dynamics Package" J. Comp. Chem., 2017, in review. -| -| -|-------------------------------------------------------- - -|------------------- GPU DEVICE INFO -------------------- -| -| CUDA_VISIBLE_DEVICES: 0 -| CUDA Capable Devices Detected: 1 -| CUDA Device ID in use: 0 -| CUDA Device Name: GeForce GTX 1080 Ti -| CUDA Device Global Mem Size: 11172 MB -| CUDA Device Num Multiprocessors: 28 -| CUDA Device Core Freq: 1.58 GHz -| -|-------------------------------------------------------- - - -| Conditional Compilation Defines Used: -| PUBFFT -| BINTRAJ -| CUDA -| EMIL - -| Largest sphere to fit in unit cell has radius = 33.603 - -| New format PARM file being parsed. -| Version = 1.000 Date = 12/18/17 Time = 17:41:55 - -| Note: 1-4 EEL scale factors are being read from the topology file. - -| Note: 1-4 VDW scale factors are being read from the topology file. -| Duplicated 0 dihedrals - -| Duplicated 0 dihedrals - --------------------------------------------------------------------------------- - 1. RESOURCE USE: --------------------------------------------------------------------------------- - - getting box info from netcdf restart file - NATOM = 46594 NTYPES = 28 NBONH = 43476 MBONA = 3193 - NTHETH = 6829 MTHETA = 4351 NPHIH = 13982 MPHIA = 13700 - NHPARM = 0 NPARM = 0 NNB = 87745 NRES = 13889 - NBONA = 3193 NTHETA = 4351 NPHIA = 13700 NUMBND = 89 - NUMANG = 195 NPTRA = 203 NATYP = 50 NPHB = 1 - IFBOX = 1 NMXRS = 43 IFCAP = 0 NEXTRA = 0 - NCOPY = 0 - -| Coordinate Index Table dimensions: 19 14 17 -| Direct force subcell size = 4.6260 4.8005 4.6240 - - BOX TYPE: RECTILINEAR - --------------------------------------------------------------------------------- - 2. CONTROL DATA FOR THE RUN --------------------------------------------------------------------------------- - -L0 - -General flags: - imin = 0, nmropt = 0 - -Nature and format of input: - ntx = 5, irest = 1, ntrx = 1 - -Nature and format of output: - ntxo = 2, ntpr = 1000, ntrx = 1, ntwr = 50000 - iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 100 - ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 - -Potential function: - ntf = 1, ntb = 2, igb = 0, nsnb = 25 - ipol = 0, gbsa = 0, iesp = 0 - dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 - -Frozen or restrained atoms: - ibelly = 0, ntr = 0 - -Molecular dynamics: - nstlim = 500000, nscm = 1000, nrespa = 1 - t = 0.00000, dt = 0.00200, vlimit = -1.00000 - -Langevin dynamics temperature regulation: - ig = 196982 - temp0 = 298.00000, tempi = 0.00000, gamma_ln= 2.00000 - -Pressure regulation: - ntp = 1 - pres0 = 1.01325, comp = 44.60000, taup = 2.00000 - Monte-Carlo Barostat: - mcbarint = 100 - -SHAKE: - ntc = 2, jfastw = 0 - tol = 0.00001 - -Free energy options: - icfe = 1, ifsc = 0, klambda = 1 - clambda = 0.0000, scalpha = 0.5000, scbeta = 12.0000 - sceeorder = 2 - dynlmb = 0.0000 logdvdl = 0 - -FEP MBAR options: - ifmbar = 1, bar_intervall = 1000 - mbar_states = 5 - -| Intermolecular bonds treatment: -| no_intermolecular_bonds = 1 - -| Energy averages sample interval: -| ene_avg_sampling = 1 - -Ewald parameters: - verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 - vdwmeth = 1, eedmeth = 1, netfrc = 1 - Box X = 87.894 Box Y = 67.207 Box Z = 78.608 - Alpha = 90.000 Beta = 90.000 Gamma = 90.000 - NFFT1 = 96 NFFT2 = 64 NFFT3 = 80 - Cutoff= 8.000 Tol =0.100E-04 - Ewald Coefficient = 0.34864 - Interpolation order = 4 - TI Mask 1 :1; matches 43 atoms - TI Mask 2 :2; matches 43 atoms - TI region 1: 46551 atoms - TI region 2: 46551 atoms -Removing charge of 0.1510 from atom 86 -Total charge of 0.15104700 removed from 1 atoms - - MBAR - lambda values considered: - 5 total: 0.0000 0.2500 0.5000 0.7500 1.0000 - Extra energies will be computed 500 times. - Checking for mismatched coordinates. - Noshake mask :1,2; matches 86 atoms. -| MONTE CARLO BAROSTAT IMPORTANT NOTE: -| The Monte-Carlo barostat does not require the virial to adjust the system volume. -| Since it is an expensive calculation, it is skipped for efficiency. A side-effect -| is that the reported pressure is always 0 because it is not calculated. - --------------------------------------------------------------------------------- - 3. ATOMIC COORDINATES AND VELOCITIES --------------------------------------------------------------------------------- - -L0 - begin time read from input coords = 20.000 ps - - - Number of triangulated 3-point waters found: 13488 - Removing shake constraints from C22 L0 1 -- H41 L0 1 - Removing shake constraints from C22 L0 1 -- H42 L0 1 - Removing shake constraints from C21 L0 1 -- H39 L0 1 - Removing shake constraints from C21 L0 1 -- H40 L0 1 - Removing shake constraints from C20 L0 1 -- H38 L0 1 - Removing shake constraints from C19 L0 1 -- H37 L0 1 - Removing shake constraints from C18 L0 1 -- H36 L0 1 - Removing shake constraints from C15 L0 1 -- H35 L0 1 - Removing shake constraints from C14 L0 1 -- H34 L0 1 - Removing shake constraints from C13 L0 1 -- H33 L0 1 - Removing shake constraints from C10 L0 1 -- H32 L0 1 - Removing shake constraints from C9 L0 1 -- H31 L0 1 - Removing shake constraints from C8 L0 1 -- H30 L0 1 - Removing shake constraints from N5 L0 1 -- H29 L0 1 - Removing shake constraints from N4 L0 1 -- H43 L0 1 - Removing shake constraints from N4 L0 1 -- H28 L0 1 - Removing shake constraints from C1 L0 1 -- H25 L0 1 - Removing shake constraints from C1 L0 1 -- H26 L0 1 - Removing shake constraints from C1 L0 1 -- H27 L0 1 - Removing shake constraints from C22 L0 2 -- H41 L0 2 - Removing shake constraints from C22 L0 2 -- H42 L0 2 - Removing shake constraints from C21 L0 2 -- H39 L0 2 - Removing shake constraints from C21 L0 2 -- H40 L0 2 - Removing shake constraints from C20 L0 2 -- H38 L0 2 - Removing shake constraints from C19 L0 2 -- H37 L0 2 - Removing shake constraints from C18 L0 2 -- H36 L0 2 - Removing shake constraints from C15 L0 2 -- H35 L0 2 - Removing shake constraints from C14 L0 2 -- H34 L0 2 - Removing shake constraints from C13 L0 2 -- H33 L0 2 - Removing shake constraints from C10 L0 2 -- H32 L0 2 - Removing shake constraints from C9 L0 2 -- H31 L0 2 - Removing shake constraints from C8 L0 2 -- H30 L0 2 - Removing shake constraints from N5 L0 2 -- H29 L0 2 - Removing shake constraints from N4 L0 2 -- H43 L0 2 - Removing shake constraints from N4 L0 2 -- H28 L0 2 - Removing shake constraints from C1 L0 2 -- H25 L0 2 - Removing shake constraints from C1 L0 2 -- H26 L0 2 - Removing shake constraints from C1 L0 2 -- H27 L0 2 - Number of shake restraints removed: 38 - - Sum of charges for TI region 1 = 0.00001978 - Forcing neutrality... - - - Sum of charges for TI region 2 = -0.15102723 - Assuming uniform neutralizing plasma - -| Dynamic Memory, Types Used: -| Reals 2476819 -| Integers 2359000 - -| Nonbonded Pairs Initial Allocation: 7782362 - -| GPU memory information (estimate): -| KB of GPU memory in use: 240163 -| KB of CPU memory in use: 52663 - --------------------------------------------------------------------------------- - 4. RESULTS --------------------------------------------------------------------------------- - -| MC Barostat: Decreasing size of volume moves - -MBAR Energy analysis: -Energy at 0.0000 = -143953.8045 -Energy at 0.2500 = -143954.5926 -Energy at 0.5000 = -143955.3806 -Energy at 0.7500 = -143956.1687 -Energy at 1.0000 = -143956.9568 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 283.42 PRESS = 0.0 - Etot = -116854.0994 EKtot = 27099.7051 EPtot = -143953.8045 - BOND = 1181.9188 ANGLE = 3026.9722 DIHED = 4879.9464 - 1-4 NB = 1417.2238 1-4 EEL = 15998.2083 VDWAALS = 17414.5628 - EELEC = -187872.6369 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 466310.1949 - Density = 1.0217 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 283.42 PRESS = 0.0 - Etot = -116854.0994 EKtot = 27099.7051 EPtot = -143953.8045 - BOND = 1181.9188 ANGLE = 3026.9722 DIHED = 4879.9464 - 1-4 NB = 1417.2238 1-4 EEL = 15998.2083 VDWAALS = 17414.5628 - EELEC = -187872.6369 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 466310.1949 - Density = 1.0217 - ------------------------------------------------------------------------------ - - -MBAR Energy analysis: -Energy at 0.0000 = -140313.2833 -Energy at 0.2500 = -140314.1951 -Energy at 0.5000 = -140315.1068 -Energy at 0.7500 = -140316.0185 -Energy at 1.0000 = -140316.9303 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 294.61 PRESS = 0.0 - Etot = -112143.5528 EKtot = 28169.7305 EPtot = -140313.2833 - BOND = 1216.3564 ANGLE = 3036.6822 DIHED = 4924.3247 - 1-4 NB = 1412.0245 1-4 EEL = 15946.4724 VDWAALS = 15733.1940 - EELEC = -182582.3375 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 464990.9295 - Density = 1.0246 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 294.61 PRESS = 0.0 - Etot = -112143.5528 EKtot = 28169.7305 EPtot = -140313.2833 - BOND = 1216.3564 ANGLE = 3036.6822 DIHED = 4924.3247 - 1-4 NB = 1412.0245 1-4 EEL = 15946.4724 VDWAALS = 15733.1940 - EELEC = -182582.3375 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 464990.9295 - Density = 1.0246 - ------------------------------------------------------------------------------ - - -MBAR Energy analysis: -Energy at 0.0000 = -140313.2833 -Energy at 0.2500 = -140314.1951 -Energy at 0.5000 = -140315.1068 -Energy at 0.7500 = -140316.0185 -Energy at 1.0000 = -140316.9303 - ------------------------------------------------------------------------------ - - --------------------------------------------------------------------------------- - 5. TIMINGS --------------------------------------------------------------------------------- - -| NonSetup CPU Time in Major Routines: -| -| Routine Sec % -| ------------------------------ -| Nonbond 207.14 80.35 -| Bond 0.00 0.00 -| Angle 0.00 0.00 -| Dihedral 0.00 0.00 -| Shake 4.49 1.74 -| RunMD 44.23 17.16 -| Other 1.93 0.75 -| ------------------------------ -| Total 257.79 - -| PME Nonbond Pairlist CPU Time: -| -| Routine Sec % -| --------------------------------- -| Set Up Cit 0.00 0.00 -| Build List 0.00 0.00 -| --------------------------------- -| Total 0.00 0.00 - -| PME Direct Force CPU Time: -| -| Routine Sec % -| --------------------------------- -| NonBonded Calc 0.00 0.00 -| Exclude Masked 0.00 0.00 -| Other 0.42 0.16 -| --------------------------------- -| Total 0.42 0.16 - -| PME Reciprocal Force CPU Time: -| -| Routine Sec % -| --------------------------------- -| 1D bspline 0.00 0.00 -| Grid Charges 0.00 0.00 -| Scalar Sum 0.00 0.00 -| Gradient Sum 0.00 0.00 -| FFT 0.00 0.00 -| --------------------------------- -| Total 0.00 0.00 - -| Final Performance Info: -| ----------------------------------------------------- -| Average timings for last 36000 steps: -| Elapsed(s) = 18.58 Per Step(ms) = 0.52 -| ns/day = 334.81 seconds/ns = 258.06 -| -| Average timings for all steps: -| Elapsed(s) = 259.14 Per Step(ms) = 0.52 -| ns/day = 333.41 seconds/ns = 259.14 -| ----------------------------------------------------- - -| Setup CPU time: 0.90 seconds -| NonSetup CPU time: 257.79 seconds -| Total CPU time: 258.70 seconds 0.07 hours - -| Setup wall time: 1 seconds -| NonSetup wall time: 259 seconds -| Total wall time: 260 seconds 0.07 hours diff --git a/src/alchemtest/amber/testfiles/no_dHdl_data_points.out.tar.bz2 b/src/alchemtest/amber/testfiles/no_dHdl_data_points.out.tar.bz2 new file mode 100644 index 0000000000000000000000000000000000000000..27cc74d236b871ea758a10c96f28773a87d64b03 GIT binary patch literal 5334 zcmV;{6e;UMT4*^jL0KkKS(*d}h5#A!f0Y0K^wM+p|N4Lb-}?Xm|Mdg_00ICAU>AJu zw;L4io88?cxBza@z2;r+ol~`?J77>RcaC}*2HU$m)w@mY)2k3lfat2qodrFpwI!MKmY*H*+zf|01X2`G&BGJG{iJ%pa1{^Lm&VQBt#GCZ>!fK(N0W9oH)&~8%|5Jz&ezXsJMY>wys2bi`iOpNBWwCMz$5*ynuSrhYgQ{w!$EVPMqmsSRs1f9h$D8ZH0AD&?mpf>6#jg@{tuR) zm-3|`kDA{(ld_{vSCo+#*hU``6)$ zrDbr>?~071clB5b5ayNA1g!OYBoe^dGfUKHS$gwmrnzraF$lO3IaVm-8vt~ zG##_CrY-9LO_!*QOwvmdd_R38-V}; zhbg{E(>2i`Z*4h?5(QEkZA8Y-A0Lb#f3M>vhHUTN^iMzf0@|GCC72V1UX_kyEX?P? 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oUD$IO_EJg;VTw4driM5rz?B>*fdUDuME{GqBAh5lO#%Z$0Ht@+NB{r; literal 0 HcmV?d00001 diff --git a/src/alchemtest/amber/testfiles/no_free_energy_info.out b/src/alchemtest/amber/testfiles/no_free_energy_info.out deleted file mode 100644 index 1f99c41..0000000 --- a/src/alchemtest/amber/testfiles/no_free_energy_info.out +++ /dev/null @@ -1,416 +0,0 @@ - - ------------------------------------------------------- - Amber 16 PMEMD 2016 - ------------------------------------------------------- - -| PMEMD implementation of SANDER, Release 16 - -| Run on 09/25/2017 at 15:27:20 - -| Executable path: /software/amber16_latest_patched/bin/pmemd.cuda -| Working directory: /free_energy/17124-1~18637-1/solvated/charge/0.00 -| Hostname: stxcompute013 - - [-O]verwriting output - -File Assignments: -| MDIN: ti.in -| MDOUT: ti-0.00.out -| INPCRD: heat-0.00.rst7 -| PARM: ti.parm7 -| RESTRT: ti-0.00.rst7 -| REFC: heat-0.00.rst7 -| MDVEL: mdvel -| MDEN: ti-0.00.en -| MDCRD: ti-0.00.nc -| MDINFO: ti-0.00.info -| MDFRC: mdfrc - - - Here is the input file: - -TI/FEP, NpT, charge transformation - &cntrl - ! please adjust namelist parameters to your needs! - - ! parameters for general MD - imin = 0, nstlim = 500000, irest = 1, ntx = 5, dt = 0.002, - ntt = 3, temp0 = 298.0, gamma_ln = 2.0, ig = -1, - ntb = 2, - ntp = 1, barostat = 2, pres0 = 1.01325, taup = 2.0, - ntwe = 1000, ntwx = 10000, ntpr = 1000, ntwr = 50000, ntave = 50000, - ioutfm = 1, iwrap = 1, ntxo = 2, - - ! parameters for alchemical free energy simulation - ntc = 2, ntf = 1, - noshakemask = ':1,2', - - icfe = 1, ifsc = 0, clambda = 0.00, scalpha = 0.5, scbeta = 12.0, - ifmbar = 0, bar_intervall = 500, bar_l_min = 0.0, bar_l_max = 1.0, - bar_l_incr = 0.1, ! ntpr = bar_intervall for alchemical analysis tool - - timask1=':1', timask2=':2', -scmask1='', -scmask2='', - crgmask = '', - / - &ewald - / - - -Note: ig = -1. Setting random seed to 914176 based on wallclock time in - microseconds. -| irandom = 1, using AMBER's internal random number generator (default). - -|--------------------- INFORMATION ---------------------- -| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. -| Version 16.0.0 -| -| 02/25/2016 -| -| Implementation by: -| Ross C. Walker (SDSC) -| Scott Le Grand (nVIDIA) -| -| Precision model in use: -| [SPFP] - Single Precision Forces, 64-bit Fixed Point -| Accumulation. (Default) -| -|-------------------------------------------------------- - -|----------------- CITATION INFORMATION ----------------- -| -| When publishing work that utilized the CUDA version -| of AMBER, please cite the following in addition to -| the regular AMBER citations: -| -| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan -| Poole; Scott Le Grand; Ross C. Walker "Routine -| microsecond molecular dynamics simulations with -| AMBER - Part II: Particle Mesh Ewald", J. Chem. -| Theory Comput., 2013, 9 (9), pp3878-3888, -| DOI: 10.1021/ct400314y. -| -| - Andreas W. Goetz; Mark J. Williamson; Dong Xu; -| Duncan Poole; Scott Le Grand; Ross C. Walker -| "Routine microsecond molecular dynamics simulations -| with AMBER - Part I: Generalized Born", J. Chem. -| Theory Comput., 2012, 8 (5), pp1542-1555. -| -| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker -| "SPFP: Speed without compromise - a mixed precision -| model for GPU accelerated molecular dynamics -| simulations.", Comp. Phys. Comm., 2013, 184 -| pp374-380, DOI: 10.1016/j.cpc.2012.09.022 -| -|-------------------------------------------------------- - -|------------------- GPU DEVICE INFO -------------------- -| -| CUDA_VISIBLE_DEVICES: 2 -| CUDA Capable Devices Detected: 1 -| CUDA Device ID in use: 0 -| CUDA Device Name: GeForce GTX 1080 Ti -| CUDA Device Global Mem Size: 11172 MB -| CUDA Device Num Multiprocessors: 28 -| CUDA Device Core Freq: 1.58 GHz -| -|-------------------------------------------------------- - - -| Conditional Compilation Defines Used: -| PUBFFT -| BINTRAJ -| CUDA -| EMIL - -| Largest sphere to fit in unit cell has radius = 17.062 - -| New format PARM file being parsed. -| Version = 1.000 Date = 09/25/17 Time = 14:56:00 - -| Note: 1-4 EEL scale factors are being read from the topology file. - -| Note: 1-4 VDW scale factors are being read from the topology file. -| Duplicated 0 dihedrals - -| Duplicated 0 dihedrals - --------------------------------------------------------------------------------- - 1. RESOURCE USE: --------------------------------------------------------------------------------- - - getting box info from netcdf restart file - NATOM = 5986 NTYPES = 15 NBONH = 5926 MBONA = 62 - NTHETH = 94 MTHETA = 84 NPHIH = 149 MPHIA = 130 - NHPARM = 0 NPARM = 0 NNB = 8354 NRES = 1962 - NBONA = 62 NTHETA = 84 NPHIA = 130 NUMBND = 20 - NUMANG = 30 NPTRA = 21 NATYP = 16 NPHB = 1 - IFBOX = 1 NMXRS = 53 IFCAP = 0 NEXTRA = 0 - NCOPY = 0 - -| Coordinate Index Table dimensions: 9 9 7 -| Direct force subcell size = 4.5418 4.7790 4.8749 - - BOX TYPE: RECTILINEAR - --------------------------------------------------------------------------------- - 2. CONTROL DATA FOR THE RUN --------------------------------------------------------------------------------- - -INT - -General flags: - imin = 0, nmropt = 0 - -Nature and format of input: - ntx = 5, irest = 1, ntrx = 1 - -Nature and format of output: - ntxo = 2, ntpr = 1000, ntrx = 1, ntwr = 50000 - iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 1000 - ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 - -Potential function: - ntf = 1, ntb = 2, igb = 0, nsnb = 25 - ipol = 0, gbsa = 0, iesp = 0 - dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 - -Frozen or restrained atoms: - ibelly = 0, ntr = 0 - -Molecular dynamics: - nstlim = 500000, nscm = 1000, nrespa = 1 - t = 0.00000, dt = 0.00200, vlimit = -1.00000 - -Langevin dynamics temperature regulation: - ig = 914176 - temp0 = 298.00000, tempi = 0.00000, gamma_ln= 2.00000 - -Pressure regulation: - ntp = 1 - pres0 = 1.01325, comp = 44.60000, taup = 2.00000 - Monte-Carlo Barostat: - mcbarint = 100 - -SHAKE: - ntc = 2, jfastw = 0 - tol = 0.00001 - - -| Intermolecular bonds treatment: -| no_intermolecular_bonds = 1 - -| Energy averages sample interval: -| ene_avg_sampling = 1 - -Ewald parameters: - verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 - vdwmeth = 1, eedmeth = 1, netfrc = 1 - Box X = 40.877 Box Y = 43.011 Box Z = 34.124 - Alpha = 90.000 Beta = 90.000 Gamma = 90.000 - NFFT1 = 48 NFFT2 = 48 NFFT3 = 36 - Cutoff= 8.000 Tol =0.100E-04 - Ewald Coefficient = 0.34864 - Interpolation order = 4 - TI Mask 1 :1; matches 53 atoms - TI Mask 2 :2; matches 53 atoms - TI region 1: 5933 atoms - TI region 2: 5933 atoms - Checking for mismatched coordinates. - Noshake mask :1,2; matches 106 atoms. -| MONTE CARLO BAROSTAT IMPORTANT NOTE: -| The Monte-Carlo barostat does not require the virial to adjust the system volume. -| Since it is an expensive calculation, it is skipped for efficiency. A side-effect -| is that the reported pressure is always 0 because it is not calculated. - --------------------------------------------------------------------------------- - 3. ATOMIC COORDINATES AND VELOCITIES --------------------------------------------------------------------------------- - -INT - begin time read from input coords = 20.000 ps - - - Number of triangulated 3-point waters found: 1960 - Removing shake constraints from C30 INT 1 -- H52 INT 1 - Removing shake constraints from C30 INT 1 -- H53 INT 1 - Removing shake constraints from C30 INT 1 -- H51 INT 1 - Removing shake constraints from C26 INT 1 -- H47 INT 1 - Removing shake constraints from C26 INT 1 -- H48 INT 1 - Removing shake constraints from C26 INT 1 -- H49 INT 1 - Removing shake constraints from C24 INT 1 -- H46 INT 1 - Removing shake constraints from N27 INT 1 -- H50 INT 1 - Removing shake constraints from C21 INT 1 -- H45 INT 1 - Removing shake constraints from C20 INT 1 -- H42 INT 1 - Removing shake constraints from C20 INT 1 -- H43 INT 1 - Removing shake constraints from C20 INT 1 -- H44 INT 1 - Removing shake constraints from C16 INT 1 -- H40 INT 1 - Removing shake constraints from C16 INT 1 -- H41 INT 1 - Removing shake constraints from N13 INT 1 -- H39 INT 1 - Removing shake constraints from N9 INT 1 -- H38 INT 1 - Removing shake constraints from N9 INT 1 -- H37 INT 1 - Removing shake constraints from C7 INT 1 -- H36 INT 1 - Removing shake constraints from C2 INT 1 -- H34 INT 1 - Removing shake constraints from C2 INT 1 -- H35 INT 1 - Removing shake constraints from C1 INT 1 -- H31 INT 1 - Removing shake constraints from C1 INT 1 -- H32 INT 1 - Removing shake constraints from C1 INT 1 -- H33 INT 1 - Removing shake constraints from C30 L1 2 -- H52 L1 2 - Removing shake constraints from C30 L1 2 -- H53 L1 2 - Removing shake constraints from C30 L1 2 -- H51 L1 2 - Removing shake constraints from C26 L1 2 -- H47 L1 2 - Removing shake constraints from C26 L1 2 -- H48 L1 2 - Removing shake constraints from C26 L1 2 -- H49 L1 2 - Removing shake constraints from C24 L1 2 -- H46 L1 2 - Removing shake constraints from N27 L1 2 -- H50 L1 2 - Removing shake constraints from C21 L1 2 -- H45 L1 2 - Removing shake constraints from C20 L1 2 -- H42 L1 2 - Removing shake constraints from C20 L1 2 -- H43 L1 2 - Removing shake constraints from C20 L1 2 -- H44 L1 2 - Removing shake constraints from C16 L1 2 -- H40 L1 2 - Removing shake constraints from C16 L1 2 -- H41 L1 2 - Removing shake constraints from N13 L1 2 -- H39 L1 2 - Removing shake constraints from N9 L1 2 -- H38 L1 2 - Removing shake constraints from N9 L1 2 -- H37 L1 2 - Removing shake constraints from C7 L1 2 -- H36 L1 2 - Removing shake constraints from C2 L1 2 -- H34 L1 2 - Removing shake constraints from C2 L1 2 -- H35 L1 2 - Removing shake constraints from C1 L1 2 -- H31 L1 2 - Removing shake constraints from C1 L1 2 -- H32 L1 2 - Removing shake constraints from C1 L1 2 -- H33 L1 2 - Number of shake restraints removed: 46 - - Sum of charges for TI region 1 = 0.00001100 - Forcing neutrality... - - - Sum of charges for TI region 2 = -0.00001000 - Forcing neutrality... - -| Dynamic Memory, Types Used: -| Reals 428736 -| Integers 234688 - -| Nonbonded Pairs Initial Allocation: 999811 - -| GPU memory information (estimate): -| KB of GPU memory in use: 34113 -| KB of CPU memory in use: 8001 - --------------------------------------------------------------------------------- - 4. RESULTS --------------------------------------------------------------------------------- - - --------------------------------------------------- - APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION - using 5000.0 points per unit in tabled values - TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff -| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 -| CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960 - --------------------------------------------------- -|--------------------------------------------------- -| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION -| with 50.0 points per unit in tabled values -| Relative Error Limit not exceeded for r .gt. 2.47 -| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION -| with 50.0 points per unit in tabled values -| Relative Error Limit not exceeded for r .gt. 2.89 -|--------------------------------------------------- - -| TI region 1 - - - NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 282.57 PRESS = 0.0 - Etot = -16242.4953 EKtot = 3352.8884 EPtot = -19595.3837 - BOND = 20.2632 ANGLE = 23.4064 DIHED = 22.6658 - 1-4 NB = 13.3233 1-4 EEL = -636.1843 VDWAALS = 3034.6072 - EELEC = -22073.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60747.2943 - Density = 0.9766 - DV/DL = -46.0753 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 282.57 PRESS = 0.0 - Etot = -16242.4951 EKtot = 3352.8887 EPtot = -19595.3837 - BOND = 20.2632 ANGLE = 23.4064 DIHED = 22.6658 - 1-4 NB = 13.3233 1-4 EEL = -636.1843 VDWAALS = 3034.6072 - EELEC = -22073.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60747.2943 - Density = 0.9766 - DV/DL = -46.0753 - ------------------------------------------------------------------------------ - - - --------------------------------------------------------------------------------- - 5. TIMINGS --------------------------------------------------------------------------------- - -| NonSetup CPU Time in Major Routines: -| -| Routine Sec % -| ------------------------------ -| Nonbond 207.14 80.35 -| Bond 0.00 0.00 -| Angle 0.00 0.00 -| Dihedral 0.00 0.00 -| Shake 4.49 1.74 -| RunMD 44.23 17.16 -| Other 1.93 0.75 -| ------------------------------ -| Total 257.79 - -| PME Nonbond Pairlist CPU Time: -| -| Routine Sec % -| --------------------------------- -| Set Up Cit 0.00 0.00 -| Build List 0.00 0.00 -| --------------------------------- -| Total 0.00 0.00 - -| PME Direct Force CPU Time: -| -| Routine Sec % -| --------------------------------- -| NonBonded Calc 0.00 0.00 -| Exclude Masked 0.00 0.00 -| Other 0.42 0.16 -| --------------------------------- -| Total 0.42 0.16 - -| PME Reciprocal Force CPU Time: -| -| Routine Sec % -| --------------------------------- -| 1D bspline 0.00 0.00 -| Grid Charges 0.00 0.00 -| Scalar Sum 0.00 0.00 -| Gradient Sum 0.00 0.00 -| FFT 0.00 0.00 -| --------------------------------- -| Total 0.00 0.00 - -| Final Performance Info: -| ----------------------------------------------------- -| Average timings for last 36000 steps: -| Elapsed(s) = 18.58 Per Step(ms) = 0.52 -| ns/day = 334.81 seconds/ns = 258.06 -| -| Average timings for all steps: -| Elapsed(s) = 259.14 Per Step(ms) = 0.52 -| ns/day = 333.41 seconds/ns = 259.14 -| ----------------------------------------------------- - -| Setup CPU time: 0.90 seconds -| NonSetup CPU time: 257.79 seconds -| Total CPU time: 258.70 seconds 0.07 hours - -| Setup wall time: 1 seconds -| NonSetup wall time: 259 seconds -| Total wall time: 260 seconds 0.07 hours diff --git a/src/alchemtest/amber/testfiles/no_free_energy_info.out.tar.bz2 b/src/alchemtest/amber/testfiles/no_free_energy_info.out.tar.bz2 new file mode 100644 index 0000000000000000000000000000000000000000..ff15a4424711fdfa4a852ad07234a46b44d681f5 GIT binary patch literal 4883 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b/src/alchemtest/amber/simplesolvated/vdw/0.04794/ti-0.04794.out deleted file mode 100644 index 7d7a698..0000000 --- a/src/alchemtest/amber/simplesolvated/vdw/0.04794/ti-0.04794.out +++ /dev/null @@ -1,20003 +0,0 @@ - - ------------------------------------------------------- - Amber 16 PMEMD 2016 - ------------------------------------------------------- - -| PMEMD implementation of SANDER, Release 16 - -| Run on 09/25/2017 at 15:28:15 - -| Executable path: /software/amber16_latest_patched/bin/pmemd.cuda -| Working directory: /free_energy/17124-1~18637-1/solvated/vdw/0.04794 -| Hostname: stxcompute003 - - [-O]verwriting output - -File Assignments: -| MDIN: ti.in -| MDOUT: ti-0.04794.out -| INPCRD: heat-0.04794.rst7 -| PARM: ti.parm7 -| RESTRT: ti-0.04794.rst7 -| REFC: heat-0.04794.rst7 -| MDVEL: mdvel -| MDEN: ti-0.04794.en -| MDCRD: ti-0.04794.nc -| MDINFO: ti-0.04794.info -| MDFRC: mdfrc - - - Here is the input file: - -TI/FEP, NpT, vdW+bonded transformation - &cntrl - ! please adjust namelist parameters to your needs! - - ! parameters for general MD - imin = 0, nstlim = 500000, irest = 1, ntx = 5, dt = 0.002, - ntt = 3, temp0 = 298.0, gamma_ln = 2.0, ig = -1, - ntb = 2, - ntp = 1, barostat = 2, pres0 = 1.01325, taup = 2.0, - ntwe = 1000, ntwx = 10000, ntpr = 1000, ntwr = 50000, ntave = 50000, - ioutfm = 1, iwrap = 1, ntxo = 2, - - ! parameters for alchemical free energy simulation - ntc = 2, ntf = 1, - noshakemask = ':1,2', - - icfe = 1, ifsc = 1, clambda = 0.04794, scalpha = 0.5, scbeta = 12.0, - ifmbar = 0, bar_intervall = 500, bar_l_min = 0.0, bar_l_max = 1.0, - bar_l_incr = 0.1, ! ntpr = bar_intervall for alchemical analysis tool - - timask1=':1', timask2=':2', -scmask1='', -scmask2=':2@C28,O29,C30,H50,H51,H52,H53', - crgmask = '', - / - &ewald - / - - -Note: ig = -1. Setting random seed to 36146 based on wallclock time in - microseconds. -| irandom = 1, using AMBER's internal random number generator (default). - -|--------------------- INFORMATION ---------------------- -| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. -| Version 16.0.0 -| -| 02/25/2016 -| -| Implementation by: -| Ross C. Walker (SDSC) -| Scott Le Grand (nVIDIA) -| -| Precision model in use: -| [SPFP] - Single Precision Forces, 64-bit Fixed Point -| Accumulation. (Default) -| -|-------------------------------------------------------- - -|----------------- CITATION INFORMATION ----------------- -| -| When publishing work that utilized the CUDA version -| of AMBER, please cite the following in addition to -| the regular AMBER citations: -| -| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan -| Poole; Scott Le Grand; Ross C. Walker "Routine -| microsecond molecular dynamics simulations with -| AMBER - Part II: Particle Mesh Ewald", J. Chem. -| Theory Comput., 2013, 9 (9), pp3878-3888, -| DOI: 10.1021/ct400314y. -| -| - Andreas W. Goetz; Mark J. Williamson; Dong Xu; -| Duncan Poole; Scott Le Grand; Ross C. Walker -| "Routine microsecond molecular dynamics simulations -| with AMBER - Part I: Generalized Born", J. Chem. -| Theory Comput., 2012, 8 (5), pp1542-1555. -| -| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker -| "SPFP: Speed without compromise - a mixed precision -| model for GPU accelerated molecular dynamics -| simulations.", Comp. Phys. Comm., 2013, 184 -| pp374-380, DOI: 10.1016/j.cpc.2012.09.022 -| -|-------------------------------------------------------- - -|------------------- GPU DEVICE INFO -------------------- -| -| CUDA_VISIBLE_DEVICES: 2 -| CUDA Capable Devices Detected: 1 -| CUDA Device ID in use: 0 -| CUDA Device Name: GeForce GTX 1080 Ti -| CUDA Device Global Mem Size: 11172 MB -| CUDA Device Num Multiprocessors: 28 -| CUDA Device Core Freq: 1.58 GHz -| -|-------------------------------------------------------- - - -| Conditional Compilation Defines Used: -| PUBFFT -| BINTRAJ -| CUDA -| EMIL - -| Largest sphere to fit in unit cell has radius = 17.062 - -| New format PARM file being parsed. -| Version = 1.000 Date = 09/25/17 Time = 14:55:59 - -| Note: 1-4 EEL scale factors are being read from the topology file. - -| Note: 1-4 VDW scale factors are being read from the topology file. -| Duplicated 0 dihedrals - -| Duplicated 0 dihedrals - --------------------------------------------------------------------------------- - 1. RESOURCE USE: --------------------------------------------------------------------------------- - - getting box info from netcdf restart file - NATOM = 5979 NTYPES = 16 NBONH = 5922 MBONA = 59 - NTHETH = 86 MTHETA = 80 NPHIH = 132 MPHIA = 124 - NHPARM = 0 NPARM = 0 NNB = 8319 NRES = 1962 - NBONA = 59 NTHETA = 80 NPHIA = 124 NUMBND = 21 - NUMANG = 31 NPTRA = 21 NATYP = 17 NPHB = 1 - IFBOX = 1 NMXRS = 53 IFCAP = 0 NEXTRA = 0 - NCOPY = 0 - -| Coordinate Index Table dimensions: 9 9 7 -| Direct force subcell size = 4.5418 4.7790 4.8749 - - BOX TYPE: RECTILINEAR - --------------------------------------------------------------------------------- - 2. CONTROL DATA FOR THE RUN --------------------------------------------------------------------------------- - -L0 - -General flags: - imin = 0, nmropt = 0 - -Nature and format of input: - ntx = 5, irest = 1, ntrx = 1 - -Nature and format of output: - ntxo = 2, ntpr = 1000, ntrx = 1, ntwr = 50000 - iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 1000 - ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 - -Potential function: - ntf = 1, ntb = 2, igb = 0, nsnb = 25 - ipol = 0, gbsa = 0, iesp = 0 - dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 - -Frozen or restrained atoms: - ibelly = 0, ntr = 0 - -Molecular dynamics: - nstlim = 500000, nscm = 1000, nrespa = 1 - t = 0.00000, dt = 0.00200, vlimit = -1.00000 - -Langevin dynamics temperature regulation: - ig = 36146 - temp0 = 298.00000, tempi = 0.00000, gamma_ln= 2.00000 - -Pressure regulation: - ntp = 1 - pres0 = 1.01325, comp = 44.60000, taup = 2.00000 - Monte-Carlo Barostat: - mcbarint = 100 - -SHAKE: - ntc = 2, jfastw = 0 - tol = 0.00001 - -Free energy options: - icfe = 1, ifsc = 1, klambda = 1 - clambda = 0.0479, scalpha = 0.5000, scbeta = 12.0000 - sceeorder = 2 - dynlmb = 0.0000 logdvdl = 0 - -| Intermolecular bonds treatment: -| no_intermolecular_bonds = 1 - -| Energy averages sample interval: -| ene_avg_sampling = 1 - -Ewald parameters: - verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 - vdwmeth = 1, eedmeth = 1, netfrc = 1 - Box X = 40.877 Box Y = 43.011 Box Z = 34.124 - Alpha = 90.000 Beta = 90.000 Gamma = 90.000 - NFFT1 = 48 NFFT2 = 48 NFFT3 = 36 - Cutoff= 8.000 Tol =0.100E-04 - Ewald Coefficient = 0.34864 - Interpolation order = 4 - TI Mask 1 :1; matches 46 atoms - TI Mask 2 :2; matches 53 atoms - TI region 1: 5926 atoms - TI region 2: 5933 atoms - SC Mask 2 :2@C28,O29,C30,H50,H51,H52,H53; matches 7 atoms - Noshake mask :1,2; matches 99 atoms. -| MONTE CARLO BAROSTAT IMPORTANT NOTE: -| The Monte-Carlo barostat does not require the virial to adjust the system volume. -| Since it is an expensive calculation, it is skipped for efficiency. A side-effect -| is that the reported pressure is always 0 because it is not calculated. - --------------------------------------------------------------------------------- - 3. ATOMIC COORDINATES AND VELOCITIES --------------------------------------------------------------------------------- - -L0 - begin time read from input coords = 20.000 ps - - - Molecule 1 is partially softcore - Molecule 2 is partially softcore - Number of triangulated 3-point waters found: 1960 - Removing shake constraints from C27 L0 1 -- H44 L0 1 - Removing shake constraints from C27 L0 1 -- H45 L0 1 - Removing shake constraints from C27 L0 1 -- H46 L0 1 - Removing shake constraints from C25 L0 1 -- H43 L0 1 - Removing shake constraints from C21 L0 1 -- H42 L0 1 - Removing shake constraints from C20 L0 1 -- H39 L0 1 - Removing shake constraints from C20 L0 1 -- H40 L0 1 - Removing shake constraints from C20 L0 1 -- H41 L0 1 - Removing shake constraints from C16 L0 1 -- H37 L0 1 - Removing shake constraints from C16 L0 1 -- H38 L0 1 - Removing shake constraints from N13 L0 1 -- H36 L0 1 - Removing shake constraints from N9 L0 1 -- H35 L0 1 - Removing shake constraints from N9 L0 1 -- H34 L0 1 - Removing shake constraints from C7 L0 1 -- H33 L0 1 - Removing shake constraints from C2 L0 1 -- H31 L0 1 - Removing shake constraints from C2 L0 1 -- H32 L0 1 - Removing shake constraints from C1 L0 1 -- H28 L0 1 - Removing shake constraints from C1 L0 1 -- H29 L0 1 - Removing shake constraints from C1 L0 1 -- H30 L0 1 - Removing shake constraints from C30 INT 2 -- H52 INT 2 - Removing shake constraints from C30 INT 2 -- H53 INT 2 - Removing shake constraints from C30 INT 2 -- H51 INT 2 - Removing shake constraints from C26 INT 2 -- H47 INT 2 - Removing shake constraints from C26 INT 2 -- H48 INT 2 - Removing shake constraints from C26 INT 2 -- H49 INT 2 - Removing shake constraints from C24 INT 2 -- H46 INT 2 - Removing shake constraints from N27 INT 2 -- H50 INT 2 - Removing shake constraints from C21 INT 2 -- H45 INT 2 - Removing shake constraints from C20 INT 2 -- H42 INT 2 - Removing shake constraints from C20 INT 2 -- H43 INT 2 - Removing shake constraints from C20 INT 2 -- H44 INT 2 - Removing shake constraints from C16 INT 2 -- H40 INT 2 - Removing shake constraints from C16 INT 2 -- H41 INT 2 - Removing shake constraints from N13 INT 2 -- H39 INT 2 - Removing shake constraints from N9 INT 2 -- H38 INT 2 - Removing shake constraints from N9 INT 2 -- H37 INT 2 - Removing shake constraints from C7 INT 2 -- H36 INT 2 - Removing shake constraints from C2 INT 2 -- H34 INT 2 - Removing shake constraints from C2 INT 2 -- H35 INT 2 - Removing shake constraints from C1 INT 2 -- H31 INT 2 - Removing shake constraints from C1 INT 2 -- H32 INT 2 - Removing shake constraints from C1 INT 2 -- H33 INT 2 - WARNING: SHAKEn bond for atoms 69 96 is partially softcore. - Coordinates for common atoms will be synchronized from V0. - Consider using noshake mask or disabling SHAKE. - - Number of shake restraints removed in TI region 1 : 19 - Number of shake restraints removed in TI region 2 : 23 - - Sum of charges for TI region 1 = 0.00001100 - Forcing neutrality... - - - Sum of charges for TI region 2 = 0.00001100 - Forcing neutrality... - -| Dynamic Memory, Types Used: -| Reals 428528 -| Integers 233929 - -| Nonbonded Pairs Initial Allocation: 998642 - -| GPU memory information (estimate): -| KB of GPU memory in use: 34015 -| KB of CPU memory in use: 7999 - --------------------------------------------------------------------------------- - 4. RESULTS --------------------------------------------------------------------------------- - - --------------------------------------------------- - APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION - using 5000.0 points per unit in tabled values - TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff -| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 -| CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960 - --------------------------------------------------- -|--------------------------------------------------- -| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION -| with 50.0 points per unit in tabled values -| Relative Error Limit not exceeded for r .gt. 2.47 -| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION -| with 50.0 points per unit in tabled values -| Relative Error Limit not exceeded for r .gt. 2.89 -|--------------------------------------------------- - DOF for the SC part 2 of the system: 21 -| MC Barostat: Decreasing size of volume moves - -| TI region 1 - - - NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 282.38 PRESS = 0.0 - Etot = -16468.4125 EKtot = 3332.9678 EPtot = -19801.3803 - BOND = 16.0834 ANGLE = 22.5096 DIHED = 15.0496 - 1-4 NB = 16.0139 1-4 EEL = -634.9763 VDWAALS = 3132.5821 - EELEC = -22368.6426 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60027.6212 - Density = 0.9889 - DV/DL = 52.3324 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 282.06 PRESS = 0.0 - Etot = -16466.3459 EKtot = 3335.0344 EPtot = -19801.3803 - BOND = 16.0834 ANGLE = 22.5096 DIHED = 15.0496 - 1-4 NB = 16.0139 1-4 EEL = -634.9763 VDWAALS = 3132.5821 - EELEC = -22368.6426 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60027.6212 - Density = 0.9901 - DV/DL = 52.3324 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 167.45 - SC_Etot= 3.4939 SC_EKtot= 3.4939 SC_EPtot = 0.0000 - SC_BOND= 6.1363 SC_ANGLE= 1.6797 SC_DIHED = 4.3303 - SC_14NB= 0.6793 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 290.86 PRESS = 0.0 - Etot = -15606.5021 EKtot = 3433.0530 EPtot = -19039.5551 - BOND = 15.1193 ANGLE = 23.5542 DIHED = 12.4662 - 1-4 NB = 13.3201 1-4 EEL = -633.6031 VDWAALS = 2786.4863 - EELEC = -21256.8980 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60444.6347 - Density = 0.9821 - DV/DL = 79.1602 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 290.66 PRESS = 0.0 - Etot = -15602.7961 EKtot = 3436.7590 EPtot = -19039.5551 - BOND = 15.1193 ANGLE = 23.5542 DIHED = 12.4662 - 1-4 NB = 13.3201 1-4 EEL = -633.6031 VDWAALS = 2786.4863 - EELEC = -21256.8980 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60444.6347 - Density = 0.9833 - DV/DL = 79.1602 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 276.02 - SC_Etot= 5.7594 SC_EKtot= 5.7594 SC_EPtot = 0.0000 - SC_BOND= 0.8780 SC_ANGLE= 3.1232 SC_DIHED = 3.3769 - SC_14NB= 0.2692 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 294.37 PRESS = 0.0 - Etot = -15639.8628 EKtot = 3474.3960 EPtot = -19114.2588 - BOND = 22.1361 ANGLE = 21.5634 DIHED = 12.0840 - 1-4 NB = 15.4814 1-4 EEL = -643.8018 VDWAALS = 2801.5292 - EELEC = -21343.2512 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60431.4770 - Density = 0.9823 - DV/DL = 67.5296 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 293.96 PRESS = 0.0 - Etot = -15638.5142 EKtot = 3475.7446 EPtot = -19114.2588 - BOND = 22.1361 ANGLE = 21.5634 DIHED = 12.0840 - 1-4 NB = 15.4814 1-4 EEL = -643.8018 VDWAALS = 2801.5292 - EELEC = -21343.2512 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60431.4770 - Density = 0.9835 - DV/DL = 67.5296 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 154.35 - SC_Etot= 3.2206 SC_EKtot= 3.2206 SC_EPtot = 0.0000 - SC_BOND= 4.4166 SC_ANGLE= 4.5337 SC_DIHED = 3.3524 - SC_14NB= 0.8015 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 292.52 PRESS = 0.0 - Etot = -15560.2210 EKtot = 3452.5869 EPtot = -19012.8079 - BOND = 17.8313 ANGLE = 17.4428 DIHED = 20.9265 - 1-4 NB = 14.6689 1-4 EEL = -637.1141 VDWAALS = 2786.7052 - EELEC = -21233.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60415.2099 - Density = 0.9825 - DV/DL = 53.3445 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 292.46 PRESS = 0.0 - Etot = -15554.7972 EKtot = 3458.0107 EPtot = -19012.8079 - BOND = 17.8313 ANGLE = 17.4428 DIHED = 20.9265 - 1-4 NB = 14.6689 1-4 EEL = -637.1141 VDWAALS = 2786.7052 - EELEC = -21233.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60415.2099 - Density = 0.9837 - DV/DL = 53.3445 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 303.47 - SC_Etot= 6.3320 SC_EKtot= 6.3320 SC_EPtot = 0.0000 - SC_BOND= 6.7839 SC_ANGLE= 6.1064 SC_DIHED = 3.2028 - SC_14NB= 0.1112 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 293.61 PRESS = 0.0 - Etot = -15519.2807 EKtot = 3465.4153 EPtot = -18984.6960 - BOND = 18.9578 ANGLE = 22.8610 DIHED = 15.0878 - 1-4 NB = 15.2523 1-4 EEL = -639.1689 VDWAALS = 2601.5099 - EELEC = -21019.1959 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60074.9835 - Density = 0.9881 - DV/DL = 60.6191 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 293.51 PRESS = 0.0 - Etot = -15514.3298 EKtot = 3470.3662 EPtot = -18984.6960 - BOND = 18.9578 ANGLE = 22.8610 DIHED = 15.0878 - 1-4 NB = 15.2523 1-4 EEL = -639.1689 VDWAALS = 2601.5099 - EELEC = -21019.1959 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60074.9835 - Density = 0.9893 - DV/DL = 60.6191 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 251.04 - SC_Etot= 5.2381 SC_EKtot= 5.2381 SC_EPtot = 0.0000 - SC_BOND= 1.3445 SC_ANGLE= 2.1521 SC_DIHED = 6.3563 - SC_14NB= 0.1927 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 297.22 PRESS = 0.0 - Etot = -15528.2434 EKtot = 3508.0427 EPtot = -19036.2861 - BOND = 17.1672 ANGLE = 16.1008 DIHED = 17.9907 - 1-4 NB = 13.0692 1-4 EEL = -634.8342 VDWAALS = 2674.0252 - EELEC = -21139.8050 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59646.5743 - Density = 0.9952 - DV/DL = 60.4013 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 297.26 PRESS = 0.0 - Etot = -15521.5603 EKtot = 3514.7258 EPtot = -19036.2861 - BOND = 17.1672 ANGLE = 16.1008 DIHED = 17.9907 - 1-4 NB = 13.0692 1-4 EEL = -634.8342 VDWAALS = 2674.0252 - EELEC = -21139.8050 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59646.5743 - Density = 0.9964 - DV/DL = 60.4013 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 338.37 - SC_Etot= 7.0603 SC_EKtot= 7.0603 SC_EPtot = 0.0000 - SC_BOND= 2.9495 SC_ANGLE= 2.5576 SC_DIHED = 3.9738 - SC_14NB= 0.0168 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 297.05 PRESS = 0.0 - Etot = -15575.6644 EKtot = 3506.0269 EPtot = -19081.6913 - BOND = 20.8513 ANGLE = 23.8042 DIHED = 11.8950 - 1-4 NB = 13.7296 1-4 EEL = -636.8492 VDWAALS = 2825.2295 - EELEC = -21340.3516 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59567.4320 - Density = 0.9965 - DV/DL = 71.3063 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 296.94 PRESS = 0.0 - Etot = -15570.7186 EKtot = 3510.9727 EPtot = -19081.6913 - BOND = 20.8513 ANGLE = 23.8042 DIHED = 11.8950 - 1-4 NB = 13.7296 1-4 EEL = -636.8492 VDWAALS = 2825.2295 - EELEC = -21340.3516 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59567.4320 - Density = 0.9977 - DV/DL = 71.3063 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 248.89 - SC_Etot= 5.1933 SC_EKtot= 5.1933 SC_EPtot = 0.0000 - SC_BOND= 4.4773 SC_ANGLE= 3.9350 SC_DIHED = 4.2148 - SC_14NB= -0.1606 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 292.57 PRESS = 0.0 - Etot = -15599.3986 EKtot = 3453.2119 EPtot = -19052.6105 - BOND = 15.9867 ANGLE = 20.4587 DIHED = 22.2423 - 1-4 NB = 14.4347 1-4 EEL = -639.0148 VDWAALS = 2759.2568 - EELEC = -21245.9749 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60021.6170 - Density = 0.9890 - DV/DL = 68.1215 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 292.54 PRESS = 0.0 - Etot = -15593.6894 EKtot = 3458.9211 EPtot = -19052.6105 - BOND = 15.9867 ANGLE = 20.4587 DIHED = 22.2423 - 1-4 NB = 14.4347 1-4 EEL = -639.0148 VDWAALS = 2759.2568 - EELEC = -21245.9749 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60021.6170 - Density = 0.9902 - DV/DL = 68.1215 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 304.17 - SC_Etot= 6.3466 SC_EKtot= 6.3466 SC_EPtot = 0.0000 - SC_BOND= 3.1881 SC_ANGLE= 2.8044 SC_DIHED = 3.9312 - SC_14NB= 0.0388 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 292.17 PRESS = 0.0 - Etot = -15608.7587 EKtot = 3448.4636 EPtot = -19057.2223 - BOND = 17.8721 ANGLE = 25.9134 DIHED = 22.2479 - 1-4 NB = 14.8151 1-4 EEL = -642.1525 VDWAALS = 2853.9706 - EELEC = -21349.8889 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59660.3902 - Density = 0.9950 - DV/DL = 49.2724 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 292.15 PRESS = 0.0 - Etot = -15602.9074 EKtot = 3454.3149 EPtot = -19057.2223 - BOND = 17.8721 ANGLE = 25.9134 DIHED = 22.2479 - 1-4 NB = 14.8151 1-4 EEL = -642.1525 VDWAALS = 2853.9706 - EELEC = -21349.8889 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59660.3902 - Density = 0.9962 - DV/DL = 49.2724 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 305.92 - SC_Etot= 6.3833 SC_EKtot= 6.3833 SC_EPtot = 0.0000 - SC_BOND= 1.7150 SC_ANGLE= 5.6020 SC_DIHED = 4.5994 - SC_14NB= 0.1551 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 297.23 PRESS = 0.0 - Etot = -15657.4973 EKtot = 3508.2241 EPtot = -19165.7214 - BOND = 21.9723 ANGLE = 16.6558 DIHED = 17.9040 - 1-4 NB = 16.0169 1-4 EEL = -642.0342 VDWAALS = 2817.5887 - EELEC = -21413.8249 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59287.6434 - Density = 1.0012 - DV/DL = 50.4256 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 297.20 PRESS = 0.0 - Etot = -15651.6448 EKtot = 3514.0767 EPtot = -19165.7214 - BOND = 21.9723 ANGLE = 16.6558 DIHED = 17.9040 - 1-4 NB = 16.0169 1-4 EEL = -642.0342 VDWAALS = 2817.5887 - EELEC = -21413.8249 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59287.6434 - Density = 1.0024 - DV/DL = 50.4256 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 325.53 - SC_Etot= 6.7923 SC_EKtot= 6.7923 SC_EPtot = 0.0000 - SC_BOND= 4.2179 SC_ANGLE= 1.2194 SC_DIHED = 3.6624 - SC_14NB= 0.1289 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 291.42 PRESS = 0.0 - Etot = -15563.7701 EKtot = 3439.6196 EPtot = -19003.3897 - BOND = 26.6336 ANGLE = 17.9314 DIHED = 23.2515 - 1-4 NB = 13.7369 1-4 EEL = -640.6081 VDWAALS = 2731.3061 - EELEC = -21175.6410 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60180.7444 - Density = 0.9864 - DV/DL = 77.8844 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 291.26 PRESS = 0.0 - Etot = -15559.5618 EKtot = 3443.8279 EPtot = -19003.3897 - BOND = 26.6336 ANGLE = 17.9314 DIHED = 23.2515 - 1-4 NB = 13.7369 1-4 EEL = -640.6081 VDWAALS = 2731.3061 - EELEC = -21175.6410 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60180.7444 - Density = 0.9876 - DV/DL = 77.8844 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 219.26 - SC_Etot= 4.5750 SC_EKtot= 4.5750 SC_EPtot = 0.0000 - SC_BOND= 1.7318 SC_ANGLE= 2.4035 SC_DIHED = 4.4710 - SC_14NB= 0.3408 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 299.00 PRESS = 0.0 - Etot = -15596.6965 EKtot = 3529.0935 EPtot = -19125.7900 - BOND = 26.4221 ANGLE = 26.0737 DIHED = 10.9771 - 1-4 NB = 13.1458 1-4 EEL = -633.5585 VDWAALS = 2906.6615 - EELEC = -21475.5116 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59780.2931 - Density = 0.9930 - DV/DL = 98.9065 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 298.90 PRESS = 0.0 - Etot = -15591.6928 EKtot = 3534.0972 EPtot = -19125.7900 - BOND = 26.4221 ANGLE = 26.0737 DIHED = 10.9771 - 1-4 NB = 13.1458 1-4 EEL = -633.5585 VDWAALS = 2906.6615 - EELEC = -21475.5116 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59780.2931 - Density = 0.9942 - DV/DL = 98.9065 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 265.87 - SC_Etot= 5.5475 SC_EKtot= 5.5475 SC_EPtot = 0.0000 - SC_BOND= 5.8849 SC_ANGLE= 6.2102 SC_DIHED = 2.6373 - SC_14NB= 0.0296 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 296.24 PRESS = 0.0 - Etot = -15571.8264 EKtot = 3496.4868 EPtot = -19068.3132 - BOND = 24.5361 ANGLE = 21.7348 DIHED = 12.6378 - 1-4 NB = 17.6561 1-4 EEL = -643.3313 VDWAALS = 2854.4759 - EELEC = -21356.0226 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59873.4646 - Density = 0.9914 - DV/DL = 69.6918 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 296.51 PRESS = 0.0 - Etot = -15562.4153 EKtot = 3505.8979 EPtot = -19068.3132 - BOND = 24.5361 ANGLE = 21.7348 DIHED = 12.6378 - 1-4 NB = 17.6561 1-4 EEL = -643.3313 VDWAALS = 2854.4759 - EELEC = -21356.0226 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59873.4646 - Density = 0.9926 - DV/DL = 69.6918 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 519.17 - SC_Etot= 10.8328 SC_EKtot= 10.8328 SC_EPtot = 0.0000 - SC_BOND= 4.2308 SC_ANGLE= 3.1186 SC_DIHED = 2.8825 - SC_14NB= 0.0735 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 301.50 PRESS = 0.0 - Etot = -15545.1668 EKtot = 3558.5532 EPtot = -19103.7200 - BOND = 29.6666 ANGLE = 20.6055 DIHED = 13.4743 - 1-4 NB = 14.9388 1-4 EEL = -642.0216 VDWAALS = 2748.1840 - EELEC = -21288.5676 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59354.9650 - Density = 1.0001 - DV/DL = 74.3017 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 301.76 PRESS = 0.0 - Etot = -15535.7877 EKtot = 3567.9324 EPtot = -19103.7200 - BOND = 29.6666 ANGLE = 20.6055 DIHED = 13.4743 - 1-4 NB = 14.9388 1-4 EEL = -642.0216 VDWAALS = 2748.1840 - EELEC = -21288.5676 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59354.9650 - Density = 1.0013 - DV/DL = 74.3017 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 464.83 - SC_Etot= 9.6990 SC_EKtot= 9.6990 SC_EPtot = 0.0000 - SC_BOND= 4.5247 SC_ANGLE= 1.5195 SC_DIHED = 3.6833 - SC_14NB= 0.0514 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 295.43 PRESS = 0.0 - Etot = -15540.2543 EKtot = 3486.9651 EPtot = -19027.2194 - BOND = 26.6655 ANGLE = 16.2122 DIHED = 13.3190 - 1-4 NB = 16.0976 1-4 EEL = -634.9909 VDWAALS = 2760.6199 - EELEC = -21225.1427 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59747.3865 - Density = 0.9935 - DV/DL = 50.7104 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 295.56 PRESS = 0.0 - Etot = -15532.5453 EKtot = 3494.6741 EPtot = -19027.2194 - BOND = 26.6655 ANGLE = 16.2122 DIHED = 13.3190 - 1-4 NB = 16.0976 1-4 EEL = -634.9909 VDWAALS = 2760.6199 - EELEC = -21225.1427 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59747.3865 - Density = 0.9947 - DV/DL = 50.7104 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 382.50 - SC_Etot= 7.9810 SC_EKtot= 7.9810 SC_EPtot = 0.0000 - SC_BOND= 3.1416 SC_ANGLE= 2.7563 SC_DIHED = 3.8775 - SC_14NB= 0.5270 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 295.97 PRESS = 0.0 - Etot = -15536.0665 EKtot = 3493.2954 EPtot = -19029.3619 - BOND = 24.1530 ANGLE = 20.2283 DIHED = 12.2340 - 1-4 NB = 13.1408 1-4 EEL = -640.4750 VDWAALS = 2863.0587 - EELEC = -21321.7017 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60109.0675 - Density = 0.9875 - DV/DL = 75.5944 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 295.69 PRESS = 0.0 - Etot = -15533.2045 EKtot = 3496.1575 EPtot = -19029.3619 - BOND = 24.1530 ANGLE = 20.2283 DIHED = 12.2340 - 1-4 NB = 13.1408 1-4 EEL = -640.4750 VDWAALS = 2863.0587 - EELEC = -21321.7017 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60109.0675 - Density = 0.9887 - DV/DL = 75.5944 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 185.59 - SC_Etot= 3.8724 SC_EKtot= 3.8724 SC_EPtot = 0.0000 - SC_BOND= 1.1617 SC_ANGLE= 3.5659 SC_DIHED = 3.3158 - SC_14NB= -0.0955 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 301.04 PRESS = 0.0 - Etot = -15496.8710 EKtot = 3553.1072 EPtot = -19049.9781 - BOND = 29.9277 ANGLE = 18.5984 DIHED = 16.4065 - 1-4 NB = 15.0473 1-4 EEL = -643.1609 VDWAALS = 2750.0492 - EELEC = -21236.8464 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60376.7513 - Density = 0.9832 - DV/DL = 53.9572 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 300.74 PRESS = 0.0 - Etot = -15494.0746 EKtot = 3555.9036 EPtot = -19049.9781 - BOND = 29.9277 ANGLE = 18.5984 DIHED = 16.4065 - 1-4 NB = 15.0473 1-4 EEL = -643.1609 VDWAALS = 2750.0492 - EELEC = -21236.8464 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60376.7513 - Density = 0.9844 - DV/DL = 53.9572 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 207.48 - SC_Etot= 4.3291 SC_EKtot= 4.3291 SC_EPtot = 0.0000 - SC_BOND= 1.5181 SC_ANGLE= 3.3436 SC_DIHED = 4.9513 - SC_14NB= 0.2014 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 292.95 PRESS = 0.0 - Etot = -15530.5178 EKtot = 3457.6382 EPtot = -18988.1560 - BOND = 29.0392 ANGLE = 19.8588 DIHED = 13.8134 - 1-4 NB = 15.4584 1-4 EEL = -640.8124 VDWAALS = 2785.8956 - EELEC = -21211.4091 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59952.8408 - Density = 0.9901 - DV/DL = 51.4095 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 292.70 PRESS = 0.0 - Etot = -15527.3472 EKtot = 3460.8088 EPtot = -18988.1560 - BOND = 29.0392 ANGLE = 19.8588 DIHED = 13.8134 - 1-4 NB = 15.4584 1-4 EEL = -640.8124 VDWAALS = 2785.8956 - EELEC = -21211.4091 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59952.8408 - Density = 0.9913 - DV/DL = 51.4095 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 212.05 - SC_Etot= 4.4246 SC_EKtot= 4.4246 SC_EPtot = 0.0000 - SC_BOND= 4.0197 SC_ANGLE= 2.6149 SC_DIHED = 2.8486 - SC_14NB= 0.1254 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 301.35 PRESS = 0.0 - Etot = -15402.2106 EKtot = 3556.8188 EPtot = -18959.0295 - BOND = 24.5854 ANGLE = 21.3066 DIHED = 17.0978 - 1-4 NB = 13.6931 1-4 EEL = -641.1912 VDWAALS = 2764.7132 - EELEC = -21159.2344 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59428.3900 - Density = 0.9988 - DV/DL = 62.1508 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 301.08 PRESS = 0.0 - Etot = -15399.1801 EKtot = 3559.8494 EPtot = -18959.0295 - BOND = 24.5854 ANGLE = 21.3066 DIHED = 17.0978 - 1-4 NB = 13.6931 1-4 EEL = -641.1912 VDWAALS = 2764.7132 - EELEC = -21159.2344 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59428.3900 - Density = 1.0001 - DV/DL = 62.1508 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 231.44 - SC_Etot= 4.8292 SC_EKtot= 4.8292 SC_EPtot = 0.0000 - SC_BOND= 2.0145 SC_ANGLE= 5.1434 SC_DIHED = 4.4074 - SC_14NB= -0.0213 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 304.37 PRESS = 0.0 - Etot = -15483.7000 EKtot = 3592.5015 EPtot = -19076.2015 - BOND = 20.7912 ANGLE = 20.4250 DIHED = 18.1618 - 1-4 NB = 13.2833 1-4 EEL = -639.6141 VDWAALS = 2788.4802 - EELEC = -21297.7289 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59565.4721 - Density = 0.9965 - DV/DL = 69.3502 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 304.41 PRESS = 0.0 - Etot = -15476.9290 EKtot = 3599.2725 EPtot = -19076.2015 - BOND = 20.7912 ANGLE = 20.4250 DIHED = 18.1618 - 1-4 NB = 13.2833 1-4 EEL = -639.6141 VDWAALS = 2788.4802 - EELEC = -21297.7289 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59565.4721 - Density = 0.9978 - DV/DL = 69.3502 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 347.79 - SC_Etot= 7.2568 SC_EKtot= 7.2568 SC_EPtot = 0.0000 - SC_BOND= 1.8003 SC_ANGLE= 4.1381 SC_DIHED = 3.3028 - SC_14NB= 0.0744 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 304.06 PRESS = 0.0 - Etot = -15472.1033 EKtot = 3588.8230 EPtot = -19060.9263 - BOND = 17.2241 ANGLE = 21.3722 DIHED = 14.7127 - 1-4 NB = 15.7775 1-4 EEL = -641.6858 VDWAALS = 2718.4733 - EELEC = -21206.8003 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59330.6537 - Density = 1.0005 - DV/DL = 84.3968 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 303.80 PRESS = 0.0 - Etot = -15468.9153 EKtot = 3592.0110 EPtot = -19060.9263 - BOND = 17.2241 ANGLE = 21.3722 DIHED = 14.7127 - 1-4 NB = 15.7775 1-4 EEL = -641.6858 VDWAALS = 2718.4733 - EELEC = -21206.8003 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59330.6537 - Density = 1.0017 - DV/DL = 84.3968 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 189.19 - SC_Etot= 3.9475 SC_EKtot= 3.9475 SC_EPtot = 0.0000 - SC_BOND= 2.9593 SC_ANGLE= 1.4684 SC_DIHED = 3.2772 - SC_14NB= 0.1837 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 293.12 PRESS = 0.0 - Etot = -15644.0861 EKtot = 3459.6521 EPtot = -19103.7382 - BOND = 25.8505 ANGLE = 16.5894 DIHED = 17.1261 - 1-4 NB = 13.7884 1-4 EEL = -643.0033 VDWAALS = 2872.2989 - EELEC = -21406.3882 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59563.6747 - Density = 0.9966 - DV/DL = 57.5314 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 293.01 PRESS = 0.0 - Etot = -15639.2656 EKtot = 3464.4727 EPtot = -19103.7382 - BOND = 25.8505 ANGLE = 16.5894 DIHED = 17.1261 - 1-4 NB = 13.7884 1-4 EEL = -643.0033 VDWAALS = 2872.2989 - EELEC = -21406.3882 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59563.6747 - Density = 0.9978 - DV/DL = 57.5314 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 236.83 - SC_Etot= 4.9417 SC_EKtot= 4.9417 SC_EPtot = 0.0000 - SC_BOND= 1.5053 SC_ANGLE= 4.2538 SC_DIHED = 3.9538 - SC_14NB= 0.5119 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 303.02 PRESS = 0.0 - Etot = -15561.0780 EKtot = 3576.5276 EPtot = -19137.6056 - BOND = 24.0102 ANGLE = 15.4769 DIHED = 12.0887 - 1-4 NB = 17.0404 1-4 EEL = -649.6677 VDWAALS = 2819.5586 - EELEC = -21376.1127 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59865.2213 - Density = 0.9916 - DV/DL = 59.3980 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 302.72 PRESS = 0.0 - Etot = -15558.3305 EKtot = 3579.2751 EPtot = -19137.6056 - BOND = 24.0102 ANGLE = 15.4769 DIHED = 12.0887 - 1-4 NB = 17.0404 1-4 EEL = -649.6677 VDWAALS = 2819.5586 - EELEC = -21376.1127 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59865.2213 - Density = 0.9928 - DV/DL = 59.3980 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 203.66 - SC_Etot= 4.2495 SC_EKtot= 4.2495 SC_EPtot = 0.0000 - SC_BOND= 3.9617 SC_ANGLE= 1.1704 SC_DIHED = 2.7774 - SC_14NB= 0.2579 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 298.18 PRESS = 0.0 - Etot = -15598.2466 EKtot = 3519.4187 EPtot = -19117.6653 - BOND = 25.2654 ANGLE = 14.5445 DIHED = 13.7661 - 1-4 NB = 14.5834 1-4 EEL = -642.1886 VDWAALS = 2859.9007 - EELEC = -21403.5369 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59620.7205 - Density = 0.9956 - DV/DL = 61.2887 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 298.24 PRESS = 0.0 - Etot = -15591.3853 EKtot = 3526.2800 EPtot = -19117.6653 - BOND = 25.2654 ANGLE = 14.5445 DIHED = 13.7661 - 1-4 NB = 14.5834 1-4 EEL = -642.1886 VDWAALS = 2859.9007 - EELEC = -21403.5369 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59620.7205 - Density = 0.9968 - DV/DL = 61.2887 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 347.08 - SC_Etot= 7.2419 SC_EKtot= 7.2419 SC_EPtot = 0.0000 - SC_BOND= 0.8920 SC_ANGLE= 0.8034 SC_DIHED = 3.7148 - SC_14NB= 0.1991 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 298.23 PRESS = 0.0 - Etot = -15444.4939 EKtot = 3519.9670 EPtot = -18964.4609 - BOND = 23.7399 ANGLE = 20.1390 DIHED = 17.2453 - 1-4 NB = 14.2651 1-4 EEL = -643.2519 VDWAALS = 2794.1025 - EELEC = -21190.7008 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59608.9754 - Density = 0.9958 - DV/DL = 82.9636 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 297.99 PRESS = 0.0 - Etot = -15441.1044 EKtot = 3523.3564 EPtot = -18964.4609 - BOND = 23.7399 ANGLE = 20.1390 DIHED = 17.2453 - 1-4 NB = 14.2651 1-4 EEL = -643.2519 VDWAALS = 2794.1025 - EELEC = -21190.7008 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59608.9754 - Density = 0.9970 - DV/DL = 82.9636 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 215.16 - SC_Etot= 4.4894 SC_EKtot= 4.4894 SC_EPtot = 0.0000 - SC_BOND= 1.4412 SC_ANGLE= 4.8317 SC_DIHED = 3.5531 - SC_14NB= 0.1270 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 299.55 PRESS = 0.0 - Etot = -15465.9917 EKtot = 3535.5251 EPtot = -19001.5168 - BOND = 25.3131 ANGLE = 18.1557 DIHED = 21.3274 - 1-4 NB = 14.6018 1-4 EEL = -641.8911 VDWAALS = 2750.9935 - EELEC = -21190.0173 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59597.0608 - Density = 0.9960 - DV/DL = 72.3580 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 299.29 PRESS = 0.0 - Etot = -15462.7356 EKtot = 3538.7812 EPtot = -19001.5168 - BOND = 25.3131 ANGLE = 18.1557 DIHED = 21.3274 - 1-4 NB = 14.6018 1-4 EEL = -641.8911 VDWAALS = 2750.9935 - EELEC = -21190.0173 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59597.0608 - Density = 0.9972 - DV/DL = 72.3580 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 222.47 - SC_Etot= 4.6419 SC_EKtot= 4.6419 SC_EPtot = 0.0000 - SC_BOND= 1.3471 SC_ANGLE= 2.7154 SC_DIHED = 4.1714 - SC_14NB= 0.1621 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 297.17 PRESS = 0.0 - Etot = -15512.9121 EKtot = 3507.4331 EPtot = -19020.3452 - BOND = 21.0100 ANGLE = 24.7008 DIHED = 13.8156 - 1-4 NB = 13.8300 1-4 EEL = -646.7795 VDWAALS = 2754.1223 - EELEC = -21201.0444 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59787.0350 - Density = 0.9929 - DV/DL = 65.0503 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 297.06 PRESS = 0.0 - Etot = -15508.0139 EKtot = 3512.3313 EPtot = -19020.3452 - BOND = 21.0100 ANGLE = 24.7008 DIHED = 13.8156 - 1-4 NB = 13.8300 1-4 EEL = -646.7795 VDWAALS = 2754.1223 - EELEC = -21201.0444 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59787.0350 - Density = 0.9941 - DV/DL = 65.0503 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 319.60 - SC_Etot= 6.6687 SC_EKtot= 6.6687 SC_EPtot = 0.0000 - SC_BOND= 1.3721 SC_ANGLE= 4.1339 SC_DIHED = 6.2284 - SC_14NB= 0.0051 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 298.94 PRESS = 0.0 - Etot = -15598.7530 EKtot = 3528.4048 EPtot = -19127.1578 - BOND = 20.8871 ANGLE = 14.6868 DIHED = 17.7383 - 1-4 NB = 16.1253 1-4 EEL = -646.8748 VDWAALS = 2876.0287 - EELEC = -21425.7491 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59661.5967 - Density = 0.9949 - DV/DL = 78.1371 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 298.61 PRESS = 0.0 - Etot = -15596.5076 EKtot = 3530.6501 EPtot = -19127.1578 - BOND = 20.8871 ANGLE = 14.6868 DIHED = 17.7383 - 1-4 NB = 16.1253 1-4 EEL = -646.8748 VDWAALS = 2876.0287 - EELEC = -21425.7491 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59661.5967 - Density = 0.9962 - DV/DL = 78.1371 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 172.95 - SC_Etot= 3.6086 SC_EKtot= 3.6086 SC_EPtot = 0.0000 - SC_BOND= 2.5589 SC_ANGLE= 2.8948 SC_DIHED = 4.9662 - SC_14NB= 0.4359 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 292.92 PRESS = 0.0 - Etot = -15601.0078 EKtot = 3457.2720 EPtot = -19058.2798 - BOND = 15.7831 ANGLE = 14.0515 DIHED = 23.0518 - 1-4 NB = 14.8891 1-4 EEL = -637.4246 VDWAALS = 2720.3672 - EELEC = -21208.9979 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60340.4980 - Density = 0.9837 - DV/DL = 59.1689 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 292.83 PRESS = 0.0 - Etot = -15595.8882 EKtot = 3462.3916 EPtot = -19058.2798 - BOND = 15.7831 ANGLE = 14.0515 DIHED = 23.0518 - 1-4 NB = 14.8891 1-4 EEL = -637.4246 VDWAALS = 2720.3672 - EELEC = -21208.9979 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60340.4980 - Density = 0.9850 - DV/DL = 59.1689 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 267.46 - SC_Etot= 5.5807 SC_EKtot= 5.5807 SC_EPtot = 0.0000 - SC_BOND= 3.4187 SC_ANGLE= 2.4537 SC_DIHED = 4.3272 - SC_14NB= 0.5712 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 298.61 PRESS = 0.0 - Etot = -15495.3697 EKtot = 3524.4600 EPtot = -19019.8297 - BOND = 18.0469 ANGLE = 22.3182 DIHED = 14.2660 - 1-4 NB = 16.0608 1-4 EEL = -640.7282 VDWAALS = 2807.9721 - EELEC = -21257.7655 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60004.2814 - Density = 0.9893 - DV/DL = 61.8547 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 298.32 PRESS = 0.0 - Etot = -15492.6007 EKtot = 3527.2290 EPtot = -19019.8297 - BOND = 18.0469 ANGLE = 22.3182 DIHED = 14.2660 - 1-4 NB = 16.0608 1-4 EEL = -640.7282 VDWAALS = 2807.9721 - EELEC = -21257.7655 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60004.2814 - Density = 0.9905 - DV/DL = 61.8547 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 212.96 - SC_Etot= 4.4435 SC_EKtot= 4.4435 SC_EPtot = 0.0000 - SC_BOND= 6.4601 SC_ANGLE= 3.1941 SC_DIHED = 4.5096 - SC_14NB= 0.3184 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 303.05 PRESS = 0.0 - Etot = -15557.9359 EKtot = 3576.9026 EPtot = -19134.8385 - BOND = 14.7285 ANGLE = 17.8214 DIHED = 13.9004 - 1-4 NB = 16.0572 1-4 EEL = -637.6119 VDWAALS = 2704.3543 - EELEC = -21264.0884 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59777.7633 - Density = 0.9930 - DV/DL = 62.6713 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 303.04 PRESS = 0.0 - Etot = -15551.7130 EKtot = 3583.1255 EPtot = -19134.8385 - BOND = 14.7285 ANGLE = 17.8214 DIHED = 13.9004 - 1-4 NB = 16.0572 1-4 EEL = -637.6119 VDWAALS = 2704.3543 - EELEC = -21264.0884 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59777.7633 - Density = 0.9942 - DV/DL = 62.6713 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 308.76 - SC_Etot= 6.4424 SC_EKtot= 6.4424 SC_EPtot = 0.0000 - SC_BOND= 1.2075 SC_ANGLE= 4.4426 SC_DIHED = 5.8320 - SC_14NB= 0.4110 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 292.44 PRESS = 0.0 - Etot = -15646.2398 EKtot = 3451.6790 EPtot = -19097.9188 - BOND = 23.9383 ANGLE = 24.5824 DIHED = 26.9408 - 1-4 NB = 12.4605 1-4 EEL = -642.2498 VDWAALS = 2789.6813 - EELEC = -21333.2723 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60173.7576 - Density = 0.9865 - DV/DL = 70.2655 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 292.47 PRESS = 0.0 - Etot = -15639.8096 EKtot = 3458.1091 EPtot = -19097.9188 - BOND = 23.9383 ANGLE = 24.5824 DIHED = 26.9408 - 1-4 NB = 12.4605 1-4 EEL = -642.2498 VDWAALS = 2789.6813 - EELEC = -21333.2723 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60173.7576 - Density = 0.9877 - DV/DL = 70.2655 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 340.55 - SC_Etot= 7.1058 SC_EKtot= 7.1058 SC_EPtot = 0.0000 - SC_BOND= 2.0459 SC_ANGLE= 4.6057 SC_DIHED = 4.7380 - SC_14NB= 0.3248 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 296.24 PRESS = 0.0 - Etot = -15552.8615 EKtot = 3496.5068 EPtot = -19049.3684 - BOND = 20.1662 ANGLE = 18.8623 DIHED = 15.9142 - 1-4 NB = 16.7340 1-4 EEL = -640.5411 VDWAALS = 2847.7764 - EELEC = -21328.2803 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60167.3605 - Density = 0.9866 - DV/DL = 75.3079 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 296.24 PRESS = 0.0 - Etot = -15546.6696 EKtot = 3502.6987 EPtot = -19049.3684 - BOND = 20.1662 ANGLE = 18.8623 DIHED = 15.9142 - 1-4 NB = 16.7340 1-4 EEL = -640.5411 VDWAALS = 2847.7764 - EELEC = -21328.2803 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60167.3605 - Density = 0.9878 - DV/DL = 75.3079 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 414.17 - SC_Etot= 8.6418 SC_EKtot= 8.6418 SC_EPtot = 0.0000 - SC_BOND= 2.8807 SC_ANGLE= 3.7444 SC_DIHED = 3.0649 - SC_14NB= 0.9196 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 292.27 PRESS = 0.0 - Etot = -15532.6226 EKtot = 3449.6113 EPtot = -18982.2339 - BOND = 22.1057 ANGLE = 21.7705 DIHED = 15.9389 - 1-4 NB = 14.1952 1-4 EEL = -639.2248 VDWAALS = 2722.2956 - EELEC = -21139.3150 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60730.9041 - Density = 0.9774 - DV/DL = 51.9649 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 292.34 PRESS = 0.0 - Etot = -15525.6612 EKtot = 3456.5728 EPtot = -18982.2339 - BOND = 22.1057 ANGLE = 21.7705 DIHED = 15.9389 - 1-4 NB = 14.1952 1-4 EEL = -639.2248 VDWAALS = 2722.2956 - EELEC = -21139.3150 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60730.9041 - Density = 0.9786 - DV/DL = 51.9649 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 392.13 - SC_Etot= 8.1821 SC_EKtot= 8.1821 SC_EPtot = 0.0000 - SC_BOND= 4.4277 SC_ANGLE= 2.5814 SC_DIHED = 4.1397 - SC_14NB= 0.1333 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 290.91 PRESS = 0.0 - Etot = -15416.1690 EKtot = 3433.5510 EPtot = -18849.7201 - BOND = 23.2912 ANGLE = 22.0608 DIHED = 17.2239 - 1-4 NB = 15.9871 1-4 EEL = -636.8436 VDWAALS = 2676.1089 - EELEC = -20967.5482 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60473.5761 - Density = 0.9816 - DV/DL = 36.3758 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 290.86 PRESS = 0.0 - Etot = -15410.6463 EKtot = 3439.0737 EPtot = -18849.7201 - BOND = 23.2912 ANGLE = 22.0608 DIHED = 17.2239 - 1-4 NB = 15.9871 1-4 EEL = -636.8436 VDWAALS = 2676.1089 - EELEC = -20967.5482 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60473.5761 - Density = 0.9828 - DV/DL = 36.3758 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 288.43 - SC_Etot= 6.0183 SC_EKtot= 6.0183 SC_EPtot = 0.0000 - SC_BOND= 3.1018 SC_ANGLE= 1.9210 SC_DIHED = 3.2961 - SC_14NB= 0.5905 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 296.73 PRESS = 0.0 - Etot = -15545.9765 EKtot = 3502.2866 EPtot = -19048.2631 - BOND = 20.2592 ANGLE = 20.0077 DIHED = 14.8988 - 1-4 NB = 14.2532 1-4 EEL = -631.8078 VDWAALS = 2595.4838 - EELEC = -21081.3581 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60289.2771 - Density = 0.9846 - DV/DL = 70.1460 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 296.56 PRESS = 0.0 - Etot = -15541.8007 EKtot = 3506.4624 EPtot = -19048.2631 - BOND = 20.2592 ANGLE = 20.0077 DIHED = 14.8988 - 1-4 NB = 14.2532 1-4 EEL = -631.8078 VDWAALS = 2595.4838 - EELEC = -21081.3581 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60289.2771 - Density = 0.9858 - DV/DL = 70.1460 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 216.16 - SC_Etot= 4.5102 SC_EKtot= 4.5102 SC_EPtot = 0.0000 - SC_BOND= 1.6202 SC_ANGLE= 3.0049 SC_DIHED = 2.9636 - SC_14NB= 0.1258 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 302.12 PRESS = 0.0 - Etot = -15496.3009 EKtot = 3565.8550 EPtot = -19062.1559 - BOND = 23.9069 ANGLE = 22.1118 DIHED = 27.4822 - 1-4 NB = 15.6896 1-4 EEL = -644.4764 VDWAALS = 2801.3977 - EELEC = -21308.2678 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59523.0237 - Density = 0.9973 - DV/DL = 73.9102 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 302.11 PRESS = 0.0 - Etot = -15490.0748 EKtot = 3572.0811 EPtot = -19062.1559 - BOND = 23.9069 ANGLE = 22.1118 DIHED = 27.4822 - 1-4 NB = 15.6896 1-4 EEL = -644.4764 VDWAALS = 2801.3977 - EELEC = -21308.2678 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59523.0237 - Density = 0.9985 - DV/DL = 73.9102 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 353.06 - SC_Etot= 7.3668 SC_EKtot= 7.3668 SC_EPtot = 0.0000 - SC_BOND= 1.4243 SC_ANGLE= 2.4770 SC_DIHED = 3.4518 - SC_14NB= 0.4110 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 305.16 PRESS = 0.0 - Etot = -15302.2704 EKtot = 3601.7500 EPtot = -18904.0204 - BOND = 29.6667 ANGLE = 17.8458 DIHED = 17.9817 - 1-4 NB = 17.2884 1-4 EEL = -648.4942 VDWAALS = 2714.4488 - EELEC = -21052.7577 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60117.1141 - Density = 0.9874 - DV/DL = 68.5765 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 305.06 PRESS = 0.0 - Etot = -15297.0145 EKtot = 3607.0059 EPtot = -18904.0204 - BOND = 29.6667 ANGLE = 17.8458 DIHED = 17.9817 - 1-4 NB = 17.2884 1-4 EEL = -648.4942 VDWAALS = 2714.4488 - EELEC = -21052.7577 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60117.1141 - Density = 0.9886 - DV/DL = 68.5765 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 291.89 - SC_Etot= 6.0904 SC_EKtot= 6.0904 SC_EPtot = 0.0000 - SC_BOND= 5.9694 SC_ANGLE= 2.3687 SC_DIHED = 2.7932 - SC_14NB= 0.3819 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 294.71 PRESS = 0.0 - Etot = -15651.9431 EKtot = 3478.4045 EPtot = -19130.3477 - BOND = 19.9022 ANGLE = 25.0271 DIHED = 22.4355 - 1-4 NB = 11.3707 1-4 EEL = -641.2363 VDWAALS = 2819.4946 - EELEC = -21387.3415 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60581.7376 - Density = 0.9798 - DV/DL = 77.6477 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 294.65 PRESS = 0.0 - Etot = -15646.4539 EKtot = 3483.8938 EPtot = -19130.3477 - BOND = 19.9022 ANGLE = 25.0271 DIHED = 22.4355 - 1-4 NB = 11.3707 1-4 EEL = -641.2363 VDWAALS = 2819.4946 - EELEC = -21387.3415 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60581.7376 - Density = 0.9810 - DV/DL = 77.6477 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 275.51 - SC_Etot= 5.7487 SC_EKtot= 5.7487 SC_EPtot = 0.0000 - SC_BOND= 5.5730 SC_ANGLE= 6.3318 SC_DIHED = 3.4036 - SC_14NB= -0.0016 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 302.96 PRESS = 0.0 - Etot = -15369.3157 EKtot = 3575.8645 EPtot = -18945.1802 - BOND = 20.4831 ANGLE = 14.4085 DIHED = 16.8155 - 1-4 NB = 14.3569 1-4 EEL = -639.3590 VDWAALS = 2691.5512 - EELEC = -21063.4364 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60117.2082 - Density = 0.9874 - DV/DL = 46.1685 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 302.90 PRESS = 0.0 - Etot = -15363.7595 EKtot = 3581.4207 EPtot = -18945.1802 - BOND = 20.4831 ANGLE = 14.4085 DIHED = 16.8155 - 1-4 NB = 14.3569 1-4 EEL = -639.3590 VDWAALS = 2691.5512 - EELEC = -21063.4364 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60117.2082 - Density = 0.9886 - DV/DL = 46.1685 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 295.98 - SC_Etot= 6.1759 SC_EKtot= 6.1759 SC_EPtot = 0.0000 - SC_BOND= 5.5131 SC_ANGLE= 5.6364 SC_DIHED = 3.7721 - SC_14NB= 0.0832 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 297.38 PRESS = 0.0 - Etot = -15468.8016 EKtot = 3509.9497 EPtot = -18978.7514 - BOND = 21.1277 ANGLE = 17.2779 DIHED = 17.7814 - 1-4 NB = 13.6470 1-4 EEL = -636.9601 VDWAALS = 2790.4197 - EELEC = -21202.0450 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59992.2429 - Density = 0.9895 - DV/DL = 85.0500 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 297.29 PRESS = 0.0 - Etot = -15463.6022 EKtot = 3515.1492 EPtot = -18978.7514 - BOND = 21.1277 ANGLE = 17.2779 DIHED = 17.7814 - 1-4 NB = 13.6470 1-4 EEL = -636.9601 VDWAALS = 2790.4197 - EELEC = -21202.0450 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59992.2429 - Density = 0.9907 - DV/DL = 85.0500 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 272.11 - SC_Etot= 5.6778 SC_EKtot= 5.6778 SC_EPtot = 0.0000 - SC_BOND= 4.7828 SC_ANGLE= 1.5683 SC_DIHED = 3.2111 - SC_14NB= 0.1360 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 297.32 PRESS = 0.0 - Etot = -15485.5391 EKtot = 3509.2617 EPtot = -18994.8008 - BOND = 20.1958 ANGLE = 17.2502 DIHED = 13.9438 - 1-4 NB = 12.8017 1-4 EEL = -638.0066 VDWAALS = 2778.4978 - EELEC = -21199.4835 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59928.0816 - Density = 0.9905 - DV/DL = 55.1209 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 297.33 PRESS = 0.0 - Etot = -15479.1846 EKtot = 3515.6162 EPtot = -18994.8008 - BOND = 20.1958 ANGLE = 17.2502 DIHED = 13.9438 - 1-4 NB = 12.8017 1-4 EEL = -638.0066 VDWAALS = 2778.4978 - EELEC = -21199.4835 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59928.0816 - Density = 0.9917 - DV/DL = 55.1209 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 434.75 - SC_Etot= 9.0714 SC_EKtot= 9.0714 SC_EPtot = 0.0000 - SC_BOND= 2.8502 SC_ANGLE= 2.7497 SC_DIHED = 3.8466 - SC_14NB= 0.9910 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 300.46 PRESS = 0.0 - Etot = -15255.2413 EKtot = 3546.2500 EPtot = -18801.4913 - BOND = 17.1291 ANGLE = 25.7714 DIHED = 20.8445 - 1-4 NB = 12.5714 1-4 EEL = -639.0784 VDWAALS = 2743.5509 - EELEC = -20982.2801 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60448.8009 - Density = 0.9820 - DV/DL = 72.5376 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 300.30 PRESS = 0.0 - Etot = -15250.8594 EKtot = 3550.6318 EPtot = -18801.4913 - BOND = 17.1291 ANGLE = 25.7714 DIHED = 20.8445 - 1-4 NB = 12.5714 1-4 EEL = -639.0784 VDWAALS = 2743.5509 - EELEC = -20982.2801 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60448.8009 - Density = 0.9832 - DV/DL = 72.5376 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 217.38 - SC_Etot= 4.5358 SC_EKtot= 4.5358 SC_EPtot = 0.0000 - SC_BOND= 5.5586 SC_ANGLE= 1.7621 SC_DIHED = 4.7881 - SC_14NB= 0.3182 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 295.18 PRESS = 0.0 - Etot = -15542.7365 EKtot = 3483.9756 EPtot = -19026.7121 - BOND = 16.2527 ANGLE = 23.9935 DIHED = 19.3103 - 1-4 NB = 14.5801 1-4 EEL = -635.1584 VDWAALS = 2816.0640 - EELEC = -21281.7542 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60405.5770 - Density = 0.9827 - DV/DL = 64.5113 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 294.99 PRESS = 0.0 - Etot = -15538.8520 EKtot = 3487.8601 EPtot = -19026.7121 - BOND = 16.2527 ANGLE = 23.9935 DIHED = 19.3103 - 1-4 NB = 14.5801 1-4 EEL = -635.1584 VDWAALS = 2816.0640 - EELEC = -21281.7542 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60405.5770 - Density = 0.9839 - DV/DL = 64.5113 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 234.52 - SC_Etot= 4.8934 SC_EKtot= 4.8934 SC_EPtot = 0.0000 - SC_BOND= 2.1233 SC_ANGLE= 1.2550 SC_DIHED = 3.3600 - SC_14NB= 0.2295 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 299.10 PRESS = 0.0 - Etot = -15471.6033 EKtot = 3530.2515 EPtot = -19001.8548 - BOND = 22.2467 ANGLE = 21.6684 DIHED = 20.0915 - 1-4 NB = 15.4350 1-4 EEL = -637.3063 VDWAALS = 2641.7540 - EELEC = -21085.7439 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60532.6547 - Density = 0.9806 - DV/DL = 57.3023 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 298.89 PRESS = 0.0 - Etot = -15467.8177 EKtot = 3534.0371 EPtot = -19001.8548 - BOND = 22.2467 ANGLE = 21.6684 DIHED = 20.0915 - 1-4 NB = 15.4350 1-4 EEL = -637.3063 VDWAALS = 2641.7540 - EELEC = -21085.7439 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60532.6547 - Density = 0.9818 - DV/DL = 57.3023 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 224.35 - SC_Etot= 4.6813 SC_EKtot= 4.6813 SC_EPtot = 0.0000 - SC_BOND= 1.7596 SC_ANGLE= 1.6445 SC_DIHED = 2.9317 - SC_14NB= 0.3736 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 297.80 PRESS = 0.0 - Etot = -15560.7717 EKtot = 3514.8848 EPtot = -19075.6564 - BOND = 14.3908 ANGLE = 20.8900 DIHED = 21.5693 - 1-4 NB = 13.0979 1-4 EEL = -632.6352 VDWAALS = 2780.6626 - EELEC = -21293.6319 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59915.1584 - Density = 0.9907 - DV/DL = 67.1377 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 298.29 PRESS = 0.0 - Etot = -15548.7936 EKtot = 3526.8628 EPtot = -19075.6564 - BOND = 14.3908 ANGLE = 20.8900 DIHED = 21.5693 - 1-4 NB = 13.0979 1-4 EEL = -632.6352 VDWAALS = 2780.6626 - EELEC = -21293.6319 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59915.1584 - Density = 0.9919 - DV/DL = 67.1377 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 598.09 - SC_Etot= 12.4795 SC_EKtot= 12.4795 SC_EPtot = 0.0000 - SC_BOND= 3.4326 SC_ANGLE= 2.9421 SC_DIHED = 3.5394 - SC_14NB= 0.0303 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 298.99 PRESS = 0.0 - Etot = -15523.9254 EKtot = 3528.9199 EPtot = -19052.8453 - BOND = 13.1710 ANGLE = 20.3983 DIHED = 13.2538 - 1-4 NB = 13.7463 1-4 EEL = -634.5993 VDWAALS = 2798.8017 - EELEC = -21277.6170 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59949.1323 - Density = 0.9902 - DV/DL = 48.3470 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 299.01 PRESS = 0.0 - Etot = -15517.4232 EKtot = 3535.4221 EPtot = -19052.8453 - BOND = 13.1710 ANGLE = 20.3983 DIHED = 13.2538 - 1-4 NB = 13.7463 1-4 EEL = -634.5993 VDWAALS = 2798.8017 - EELEC = -21277.6170 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59949.1323 - Density = 0.9914 - DV/DL = 48.3470 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 343.12 - SC_Etot= 7.1595 SC_EKtot= 7.1595 SC_EPtot = 0.0000 - SC_BOND= 1.1785 SC_ANGLE= 3.0101 SC_DIHED = 3.3263 - SC_14NB= 0.4293 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 301.35 PRESS = 0.0 - Etot = -15405.8266 EKtot = 3556.7615 EPtot = -18962.5881 - BOND = 21.5296 ANGLE = 21.6135 DIHED = 13.8778 - 1-4 NB = 14.7745 1-4 EEL = -644.1284 VDWAALS = 2813.3087 - EELEC = -21203.5639 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60616.1894 - Density = 0.9793 - DV/DL = 82.5266 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 301.28 PRESS = 0.0 - Etot = -15400.3481 EKtot = 3562.2400 EPtot = -18962.5881 - BOND = 21.5296 ANGLE = 21.6135 DIHED = 13.8778 - 1-4 NB = 14.7745 1-4 EEL = -644.1284 VDWAALS = 2813.3087 - EELEC = -21203.5639 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60616.1894 - Density = 0.9805 - DV/DL = 82.5266 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 325.14 - SC_Etot= 6.7842 SC_EKtot= 6.7842 SC_EPtot = 0.0000 - SC_BOND= 1.3051 SC_ANGLE= 3.3339 SC_DIHED = 3.2563 - SC_14NB= 0.3947 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 301.30 PRESS = 0.0 - Etot = -15498.1662 EKtot = 3556.1699 EPtot = -19054.3362 - BOND = 22.2196 ANGLE = 16.9013 DIHED = 19.8925 - 1-4 NB = 14.9284 1-4 EEL = -638.2816 VDWAALS = 2822.9473 - EELEC = -21312.9436 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60435.4171 - Density = 0.9822 - DV/DL = 51.6418 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 301.10 PRESS = 0.0 - Etot = -15494.1594 EKtot = 3560.1768 EPtot = -19054.3362 - BOND = 22.2196 ANGLE = 16.9013 DIHED = 19.8925 - 1-4 NB = 14.9284 1-4 EEL = -638.2816 VDWAALS = 2822.9473 - EELEC = -21312.9436 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60435.4171 - Density = 0.9834 - DV/DL = 51.6418 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 246.12 - SC_Etot= 5.1354 SC_EKtot= 5.1354 SC_EPtot = 0.0000 - SC_BOND= 3.5265 SC_ANGLE= 2.3299 SC_DIHED = 4.3051 - SC_14NB= 0.1187 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 294.98 PRESS = 0.0 - Etot = -15464.6407 EKtot = 3481.6724 EPtot = -18946.3130 - BOND = 23.4777 ANGLE = 18.5930 DIHED = 12.8628 - 1-4 NB = 14.4740 1-4 EEL = -638.8030 VDWAALS = 2739.4916 - EELEC = -21116.4091 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60371.9136 - Density = 0.9832 - DV/DL = 44.9737 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 294.94 PRESS = 0.0 - Etot = -15459.0469 EKtot = 3487.2661 EPtot = -18946.3130 - BOND = 23.4777 ANGLE = 18.5930 DIHED = 12.8628 - 1-4 NB = 14.4740 1-4 EEL = -638.8030 VDWAALS = 2739.4916 - EELEC = -21116.4091 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60371.9136 - Density = 0.9844 - DV/DL = 44.9737 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 332.84 - SC_Etot= 6.9449 SC_EKtot= 6.9449 SC_EPtot = 0.0000 - SC_BOND= 1.4246 SC_ANGLE= 1.6896 SC_DIHED = 3.1751 - SC_14NB= 0.7322 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 297.09 PRESS = 0.0 - Etot = -15562.7666 EKtot = 3506.4749 EPtot = -19069.2414 - BOND = 21.6084 ANGLE = 20.4546 DIHED = 16.7202 - 1-4 NB = 14.8061 1-4 EEL = -639.6833 VDWAALS = 2804.4715 - EELEC = -21307.6190 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59995.4595 - Density = 0.9894 - DV/DL = 65.6511 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.29 PRESS = 0.0 - Etot = 403.2518 EKtot = 121.4057 EPtot = 292.0880 - BOND = 3.8438 ANGLE = 3.5634 DIHED = 3.5921 - 1-4 NB = 1.4308 1-4 EEL = 4.3551 VDWAALS = 149.2869 - EELEC = 428.0824 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 381.6350 - Density = 0.0063 - DV/DL = 12.8831 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 297.02 PRESS = 0.0 - Etot = -15557.3410 EKtot = 3511.9004 EPtot = -19069.2414 - BOND = 21.6084 ANGLE = 20.4546 DIHED = 16.7202 - 1-4 NB = 14.8061 1-4 EEL = -639.6833 VDWAALS = 2804.4715 - EELEC = -21307.6190 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59995.4595 - Density = 0.9907 - DV/DL = 65.6511 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 297.03 - SC_Etot= 15.9077 SC_EKtot= 6.1977 SC_EPtot = 9.7101 - SC_BOND= 2.7314 SC_ANGLE= 2.9693 SC_DIHED = 3.8378 - SC_14NB= 0.2690 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.29 PRESS = 0.0 - Etot = 403.4976 EKtot = 121.6470 EPtot = 292.0880 - BOND = 3.8438 ANGLE = 3.5634 DIHED = 3.5921 - 1-4 NB = 1.4308 1-4 EEL = 4.3551 VDWAALS = 149.2869 - EELEC = 428.0824 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 381.6350 - Density = 0.0063 - DV/DL = 12.8831 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 91.98 - SC_Etot= 3.0581 SC_EKtot= 1.9192 SC_EPtot = 2.3810 - SC_BOND= 1.4549 SC_ANGLE= 1.3338 SC_DIHED = 0.8790 - SC_14NB= 0.2291 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.29 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 64.9917 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3362 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 64.9917 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 304.70 PRESS = 0.0 - Etot = -15397.9294 EKtot = 3596.3281 EPtot = -18994.2575 - BOND = 20.7110 ANGLE = 15.5959 DIHED = 24.9893 - 1-4 NB = 15.0748 1-4 EEL = -643.0097 VDWAALS = 2780.4416 - EELEC = -21208.0605 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60457.4933 - Density = 0.9818 - DV/DL = 58.6797 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 304.57 PRESS = 0.0 - Etot = -15393.0429 EKtot = 3601.2146 EPtot = -18994.2575 - BOND = 20.7110 ANGLE = 15.5959 DIHED = 24.9893 - 1-4 NB = 15.0748 1-4 EEL = -643.0097 VDWAALS = 2780.4416 - EELEC = -21208.0605 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60457.4933 - Density = 0.9831 - DV/DL = 58.6797 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 261.23 - SC_Etot= 5.4508 SC_EKtot= 5.4508 SC_EPtot = 0.0000 - SC_BOND= 2.3507 SC_ANGLE= 3.5267 SC_DIHED = 5.5501 - SC_14NB= 0.5695 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 306.60 PRESS = 0.0 - Etot = -15429.0998 EKtot = 3618.8130 EPtot = -19047.9128 - BOND = 17.3240 ANGLE = 20.7340 DIHED = 12.5084 - 1-4 NB = 14.1221 1-4 EEL = -640.7464 VDWAALS = 2781.8467 - EELEC = -21253.7015 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59730.8190 - Density = 0.9938 - DV/DL = 75.1764 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 306.52 PRESS = 0.0 - Etot = -15423.6579 EKtot = 3624.2549 EPtot = -19047.9128 - BOND = 17.3240 ANGLE = 20.7340 DIHED = 12.5084 - 1-4 NB = 14.1221 1-4 EEL = -640.7464 VDWAALS = 2781.8467 - EELEC = -21253.7015 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59730.8190 - Density = 0.9950 - DV/DL = 75.1764 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 314.27 - SC_Etot= 6.5573 SC_EKtot= 6.5573 SC_EPtot = 0.0000 - SC_BOND= 3.9924 SC_ANGLE= 1.8432 SC_DIHED = 4.1694 - SC_14NB= 0.3171 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 299.04 PRESS = 0.0 - Etot = -15506.8371 EKtot = 3529.5471 EPtot = -19036.3842 - BOND = 20.7440 ANGLE = 23.6336 DIHED = 18.3403 - 1-4 NB = 13.6308 1-4 EEL = -637.3848 VDWAALS = 2796.8208 - EELEC = -21272.1689 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59724.7247 - Density = 0.9939 - DV/DL = 61.2629 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 298.97 PRESS = 0.0 - Etot = -15501.4589 EKtot = 3534.9253 EPtot = -19036.3842 - BOND = 20.7440 ANGLE = 23.6336 DIHED = 18.3403 - 1-4 NB = 13.6308 1-4 EEL = -637.3848 VDWAALS = 2796.8208 - EELEC = -21272.1689 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59724.7247 - Density = 0.9951 - DV/DL = 61.2629 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 345.75 - SC_Etot= 7.2143 SC_EKtot= 7.2143 SC_EPtot = 0.0000 - SC_BOND= 1.0004 SC_ANGLE= 4.4655 SC_DIHED = 3.2015 - SC_14NB= 0.3401 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 303.92 PRESS = 0.0 - Etot = -15394.8153 EKtot = 3587.1350 EPtot = -18981.9503 - BOND = 22.5260 ANGLE = 25.7747 DIHED = 17.0321 - 1-4 NB = 16.9142 1-4 EEL = -649.4648 VDWAALS = 2701.3685 - EELEC = -21116.1010 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59569.1933 - Density = 0.9965 - DV/DL = 67.3969 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 304.21 PRESS = 0.0 - Etot = -15385.0023 EKtot = 3596.9480 EPtot = -18981.9503 - BOND = 22.5260 ANGLE = 25.7747 DIHED = 17.0321 - 1-4 NB = 16.9142 1-4 EEL = -649.4648 VDWAALS = 2701.3685 - EELEC = -21116.1010 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59569.1933 - Density = 0.9977 - DV/DL = 67.3969 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 546.83 - SC_Etot= 11.4099 SC_EKtot= 11.4099 SC_EPtot = 0.0000 - SC_BOND= 3.7251 SC_ANGLE= 4.1369 SC_DIHED = 3.1313 - SC_14NB= 0.3032 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 298.22 PRESS = 0.0 - Etot = -15504.8228 EKtot = 3519.9087 EPtot = -19024.7315 - BOND = 21.8360 ANGLE = 19.1904 DIHED = 19.1271 - 1-4 NB = 13.2440 1-4 EEL = -635.6316 VDWAALS = 2783.7755 - EELEC = -21246.2730 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60110.7043 - Density = 0.9875 - DV/DL = 66.3549 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 298.40 PRESS = 0.0 - Etot = -15496.4805 EKtot = 3528.2510 EPtot = -19024.7315 - BOND = 21.8360 ANGLE = 19.1904 DIHED = 19.1271 - 1-4 NB = 13.2440 1-4 EEL = -635.6316 VDWAALS = 2783.7755 - EELEC = -21246.2730 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60110.7043 - Density = 0.9887 - DV/DL = 66.3549 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 483.27 - SC_Etot= 10.0837 SC_EKtot= 10.0837 SC_EPtot = 0.0000 - SC_BOND= 1.7621 SC_ANGLE= 2.3105 SC_DIHED = 2.9891 - SC_14NB= 0.5414 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 298.97 PRESS = 0.0 - Etot = -15407.3975 EKtot = 3528.6865 EPtot = -18936.0841 - BOND = 20.9955 ANGLE = 21.3014 DIHED = 15.7306 - 1-4 NB = 15.3856 1-4 EEL = -636.2681 VDWAALS = 2765.5559 - EELEC = -21138.7850 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59977.0479 - Density = 0.9897 - DV/DL = 75.3156 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 298.76 PRESS = 0.0 - Etot = -15403.6388 EKtot = 3532.4453 EPtot = -18936.0841 - BOND = 20.9955 ANGLE = 21.3014 DIHED = 15.7306 - 1-4 NB = 15.3856 1-4 EEL = -636.2681 VDWAALS = 2765.5559 - EELEC = -21138.7850 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59977.0479 - Density = 0.9909 - DV/DL = 75.3156 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 208.13 - SC_Etot= 4.3428 SC_EKtot= 4.3428 SC_EPtot = 0.0000 - SC_BOND= 2.9447 SC_ANGLE= 4.9684 SC_DIHED = 3.8603 - SC_14NB= 0.5617 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 300.68 PRESS = 0.0 - Etot = -15273.4032 EKtot = 3548.8569 EPtot = -18822.2601 - BOND = 24.0206 ANGLE = 18.2831 DIHED = 17.3997 - 1-4 NB = 13.8835 1-4 EEL = -635.2283 VDWAALS = 2760.7686 - EELEC = -21021.3874 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60326.8928 - Density = 0.9840 - DV/DL = 49.9743 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 300.46 PRESS = 0.0 - Etot = -15269.6546 EKtot = 3552.6055 EPtot = -18822.2601 - BOND = 24.0206 ANGLE = 18.2831 DIHED = 17.3997 - 1-4 NB = 13.8835 1-4 EEL = -635.2283 VDWAALS = 2760.7686 - EELEC = -21021.3874 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60326.8928 - Density = 0.9852 - DV/DL = 49.9743 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 228.00 - SC_Etot= 4.7572 SC_EKtot= 4.7572 SC_EPtot = 0.0000 - SC_BOND= 1.0828 SC_ANGLE= 8.0888 SC_DIHED = 3.0829 - SC_14NB= 0.4102 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 304.22 PRESS = 0.0 - Etot = -15519.8663 EKtot = 3590.6619 EPtot = -19110.5281 - BOND = 26.4198 ANGLE = 17.8004 DIHED = 14.8733 - 1-4 NB = 15.8271 1-4 EEL = -639.2276 VDWAALS = 2742.9604 - EELEC = -21289.1816 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59904.5225 - Density = 0.9909 - DV/DL = 66.8843 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 303.87 PRESS = 0.0 - Etot = -15517.6592 EKtot = 3592.8689 EPtot = -19110.5281 - BOND = 26.4198 ANGLE = 17.8004 DIHED = 14.8733 - 1-4 NB = 15.8271 1-4 EEL = -639.2276 VDWAALS = 2742.9604 - EELEC = -21289.1816 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59904.5225 - Density = 0.9921 - DV/DL = 66.8843 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 221.10 - SC_Etot= 4.6133 SC_EKtot= 4.6133 SC_EPtot = 0.0000 - SC_BOND= 1.9861 SC_ANGLE= 5.2293 SC_DIHED = 3.6454 - SC_14NB= 0.3027 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 292.78 PRESS = 0.0 - Etot = -15513.8724 EKtot = 3455.6465 EPtot = -18969.5189 - BOND = 25.3704 ANGLE = 18.3885 DIHED = 21.3248 - 1-4 NB = 15.5206 1-4 EEL = -643.8654 VDWAALS = 2659.0237 - EELEC = -21065.2815 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60081.1826 - Density = 0.9880 - DV/DL = 45.0222 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 292.92 PRESS = 0.0 - Etot = -15506.1224 EKtot = 3463.3965 EPtot = -18969.5189 - BOND = 25.3704 ANGLE = 18.3885 DIHED = 21.3248 - 1-4 NB = 15.5206 1-4 EEL = -643.8654 VDWAALS = 2659.0237 - EELEC = -21065.2815 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60081.1826 - Density = 0.9892 - DV/DL = 45.0222 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 376.38 - SC_Etot= 7.8533 SC_EKtot= 7.8533 SC_EPtot = 0.0000 - SC_BOND= 2.7930 SC_ANGLE= 1.8163 SC_DIHED = 3.6923 - SC_14NB= 0.7987 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 295.39 PRESS = 0.0 - Etot = -15498.2760 EKtot = 3486.4360 EPtot = -18984.7121 - BOND = 21.2609 ANGLE = 22.4465 DIHED = 8.7359 - 1-4 NB = 14.5464 1-4 EEL = -634.8120 VDWAALS = 2765.7466 - EELEC = -21182.6364 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60851.1186 - Density = 0.9755 - DV/DL = 53.2364 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 295.41 PRESS = 0.0 - Etot = -15491.8432 EKtot = 3492.8689 EPtot = -18984.7121 - BOND = 21.2609 ANGLE = 22.4465 DIHED = 8.7359 - 1-4 NB = 14.5464 1-4 EEL = -634.8120 VDWAALS = 2765.7466 - EELEC = -21182.6364 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60851.1186 - Density = 0.9767 - DV/DL = 53.2364 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 384.90 - SC_Etot= 8.0311 SC_EKtot= 8.0311 SC_EPtot = 0.0000 - SC_BOND= 5.1158 SC_ANGLE= 3.1864 SC_DIHED = 2.7767 - SC_14NB= 0.9037 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 292.87 PRESS = 0.0 - Etot = -15538.2630 EKtot = 3456.7798 EPtot = -18995.0428 - BOND = 22.7120 ANGLE = 24.6017 DIHED = 20.6230 - 1-4 NB = 13.6012 1-4 EEL = -633.1486 VDWAALS = 2862.2009 - EELEC = -21305.6329 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59893.7979 - Density = 0.9911 - DV/DL = 49.6118 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 292.85 PRESS = 0.0 - Etot = -15532.4764 EKtot = 3462.5664 EPtot = -18995.0428 - BOND = 22.7120 ANGLE = 24.6017 DIHED = 20.6230 - 1-4 NB = 13.6012 1-4 EEL = -633.1486 VDWAALS = 2862.2009 - EELEC = -21305.6329 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59893.7979 - Density = 0.9923 - DV/DL = 49.6118 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 328.56 - SC_Etot= 6.8555 SC_EKtot= 6.8555 SC_EPtot = 0.0000 - SC_BOND= 1.0421 SC_ANGLE= 1.3994 SC_DIHED = 2.8045 - SC_14NB= 0.3729 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 302.67 PRESS = 0.0 - Etot = -15428.8291 EKtot = 3572.3926 EPtot = -19001.2217 - BOND = 22.8559 ANGLE = 21.0819 DIHED = 13.2256 - 1-4 NB = 12.7361 1-4 EEL = -636.7167 VDWAALS = 2860.7184 - EELEC = -21295.1228 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59460.7781 - Density = 0.9983 - DV/DL = 72.5611 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 302.85 PRESS = 0.0 - Etot = -15420.4282 EKtot = 3580.7935 EPtot = -19001.2217 - BOND = 22.8559 ANGLE = 21.0819 DIHED = 13.2256 - 1-4 NB = 12.7361 1-4 EEL = -636.7167 VDWAALS = 2860.7184 - EELEC = -21295.1228 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59460.7781 - Density = 0.9995 - DV/DL = 72.5611 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 407.16 - SC_Etot= 8.4956 SC_EKtot= 8.4956 SC_EPtot = 0.0000 - SC_BOND= 0.9011 SC_ANGLE= 5.3562 SC_DIHED = 2.9304 - SC_14NB= 0.1234 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 298.68 PRESS = 0.0 - Etot = -15489.4111 EKtot = 3525.2585 EPtot = -19014.6696 - BOND = 19.4707 ANGLE = 23.2389 DIHED = 16.3299 - 1-4 NB = 12.4613 1-4 EEL = -634.1580 VDWAALS = 2857.8898 - EELEC = -21309.9022 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59020.6821 - Density = 1.0057 - DV/DL = 85.9394 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 298.68 PRESS = 0.0 - Etot = -15483.1088 EKtot = 3531.5608 EPtot = -19014.6696 - BOND = 19.4707 ANGLE = 23.2389 DIHED = 16.3299 - 1-4 NB = 12.4613 1-4 EEL = -634.1580 VDWAALS = 2857.8898 - EELEC = -21309.9022 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59020.6821 - Density = 1.0070 - DV/DL = 85.9394 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 429.61 - SC_Etot= 8.9640 SC_EKtot= 8.9640 SC_EPtot = 0.0000 - SC_BOND= 1.2833 SC_ANGLE= 2.6173 SC_DIHED = 5.2411 - SC_14NB= 0.0166 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 304.35 PRESS = 0.0 - Etot = -15434.9834 EKtot = 3592.2773 EPtot = -19027.2607 - BOND = 19.9395 ANGLE = 19.1139 DIHED = 10.5309 - 1-4 NB = 14.2872 1-4 EEL = -640.5893 VDWAALS = 2870.2395 - EELEC = -21320.7825 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59338.9243 - Density = 1.0003 - DV/DL = 64.5911 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 304.23 PRESS = 0.0 - Etot = -15430.0542 EKtot = 3597.2065 EPtot = -19027.2607 - BOND = 19.9395 ANGLE = 19.1139 DIHED = 10.5309 - 1-4 NB = 14.2872 1-4 EEL = -640.5893 VDWAALS = 2870.2395 - EELEC = -21320.7825 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59338.9243 - Density = 1.0016 - DV/DL = 64.5911 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 297.70 - SC_Etot= 6.2117 SC_EKtot= 6.2117 SC_EPtot = 0.0000 - SC_BOND= 1.9677 SC_ANGLE= 2.4932 SC_DIHED = 5.8011 - SC_14NB= 0.2246 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 298.03 PRESS = 0.0 - Etot = -15561.7160 EKtot = 3517.6841 EPtot = -19079.4001 - BOND = 28.9868 ANGLE = 18.0821 DIHED = 21.7255 - 1-4 NB = 16.5724 1-4 EEL = -643.6477 VDWAALS = 2740.8211 - EELEC = -21261.9404 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59884.1306 - Density = 0.9912 - DV/DL = 91.6155 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 297.64 PRESS = 0.0 - Etot = -15560.1201 EKtot = 3519.2800 EPtot = -19079.4001 - BOND = 28.9868 ANGLE = 18.0821 DIHED = 21.7255 - 1-4 NB = 16.5724 1-4 EEL = -643.6477 VDWAALS = 2740.8211 - EELEC = -21261.9404 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59884.1306 - Density = 0.9925 - DV/DL = 91.6155 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 178.68 - SC_Etot= 3.7283 SC_EKtot= 3.7283 SC_EPtot = 0.0000 - SC_BOND= 4.9365 SC_ANGLE= 4.2567 SC_DIHED = 2.8149 - SC_14NB= 0.2766 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 297.60 PRESS = 0.0 - Etot = -15491.8039 EKtot = 3512.5952 EPtot = -19004.3991 - BOND = 17.0613 ANGLE = 18.0462 DIHED = 16.1238 - 1-4 NB = 14.4623 1-4 EEL = -636.0765 VDWAALS = 2701.6561 - EELEC = -21135.6722 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59822.9392 - Density = 0.9923 - DV/DL = 63.7583 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 297.61 PRESS = 0.0 - Etot = -15485.5231 EKtot = 3518.8760 EPtot = -19004.3991 - BOND = 17.0613 ANGLE = 18.0462 DIHED = 16.1238 - 1-4 NB = 14.4623 1-4 EEL = -636.0765 VDWAALS = 2701.6561 - EELEC = -21135.6722 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59822.9392 - Density = 0.9935 - DV/DL = 63.7583 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 328.49 - SC_Etot= 6.8541 SC_EKtot= 6.8541 SC_EPtot = 0.0000 - SC_BOND= 2.9612 SC_ANGLE= 1.5038 SC_DIHED = 3.7263 - SC_14NB= 0.1993 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 295.16 PRESS = 0.0 - Etot = -15528.9720 EKtot = 3483.7793 EPtot = -19012.7513 - BOND = 17.8173 ANGLE = 16.7389 DIHED = 17.7173 - 1-4 NB = 13.8028 1-4 EEL = -637.3285 VDWAALS = 2840.2002 - EELEC = -21281.6992 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59751.9110 - Density = 0.9934 - DV/DL = 67.1034 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 295.26 PRESS = 0.0 - Etot = -15521.6641 EKtot = 3491.0872 EPtot = -19012.7513 - BOND = 17.8173 ANGLE = 16.7389 DIHED = 17.7173 - 1-4 NB = 13.8028 1-4 EEL = -637.3285 VDWAALS = 2840.2002 - EELEC = -21281.6992 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59751.9110 - Density = 0.9947 - DV/DL = 67.1034 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 359.72 - SC_Etot= 7.5058 SC_EKtot= 7.5058 SC_EPtot = 0.0000 - SC_BOND= 0.6647 SC_ANGLE= 1.3882 SC_DIHED = 3.7507 - SC_14NB= 0.3270 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 295.66 PRESS = 0.0 - Etot = -15447.2076 EKtot = 3489.6750 EPtot = -18936.8826 - BOND = 16.9324 ANGLE = 27.8704 DIHED = 23.1636 - 1-4 NB = 15.8076 1-4 EEL = -638.2840 VDWAALS = 2850.8792 - EELEC = -21233.2518 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59612.6568 - Density = 0.9958 - DV/DL = 62.4070 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 295.12 PRESS = 0.0 - Etot = -15447.4696 EKtot = 3489.4131 EPtot = -18936.8826 - BOND = 16.9324 ANGLE = 27.8704 DIHED = 23.1636 - 1-4 NB = 15.8076 1-4 EEL = -638.2840 VDWAALS = 2850.8792 - EELEC = -21233.2518 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59612.6568 - Density = 0.9970 - DV/DL = 62.4070 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 99.09 - SC_Etot= 2.0675 SC_EKtot= 2.0675 SC_EPtot = 0.0000 - SC_BOND= 1.2283 SC_ANGLE= 4.4824 SC_DIHED = 4.8180 - SC_14NB= 0.0447 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 294.74 PRESS = 0.0 - Etot = -15453.1986 EKtot = 3478.8252 EPtot = -18932.0238 - BOND = 27.8269 ANGLE = 22.3833 DIHED = 13.4667 - 1-4 NB = 14.4247 1-4 EEL = -637.0041 VDWAALS = 2684.1908 - EELEC = -21057.3121 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60274.2950 - Density = 0.9848 - DV/DL = 46.0890 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 294.91 PRESS = 0.0 - Etot = -15445.0719 EKtot = 3486.9519 EPtot = -18932.0238 - BOND = 27.8269 ANGLE = 22.3833 DIHED = 13.4667 - 1-4 NB = 14.4247 1-4 EEL = -637.0041 VDWAALS = 2684.1908 - EELEC = -21057.3121 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60274.2950 - Density = 0.9860 - DV/DL = 46.0890 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 399.56 - SC_Etot= 8.3370 SC_EKtot= 8.3370 SC_EPtot = 0.0000 - SC_BOND= 2.9528 SC_ANGLE= 5.3576 SC_DIHED = 3.5658 - SC_14NB= 0.0527 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 295.00 PRESS = 0.0 - Etot = -15476.7505 EKtot = 3481.8767 EPtot = -18958.6272 - BOND = 19.2579 ANGLE = 30.8411 DIHED = 12.2741 - 1-4 NB = 12.2072 1-4 EEL = -636.9133 VDWAALS = 2729.3414 - EELEC = -21125.6356 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60312.5801 - Density = 0.9842 - DV/DL = 55.6783 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 294.82 PRESS = 0.0 - Etot = -15472.7700 EKtot = 3485.8572 EPtot = -18958.6272 - BOND = 19.2579 ANGLE = 30.8411 DIHED = 12.2741 - 1-4 NB = 12.2072 1-4 EEL = -636.9133 VDWAALS = 2729.3414 - EELEC = -21125.6356 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60312.5801 - Density = 0.9854 - DV/DL = 55.6783 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 304.82 - SC_Etot= 6.3603 SC_EKtot= 6.3603 SC_EPtot = 0.0000 - SC_BOND= 3.8200 SC_ANGLE= 2.2951 SC_DIHED = 3.6594 - SC_14NB= 0.2230 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 299.32 PRESS = 0.0 - Etot = -15520.6671 EKtot = 3532.8367 EPtot = -19053.5037 - BOND = 19.7302 ANGLE = 17.1093 DIHED = 13.7220 - 1-4 NB = 13.3534 1-4 EEL = -638.4025 VDWAALS = 2727.3017 - EELEC = -21206.3180 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60105.2883 - Density = 0.9876 - DV/DL = 72.2704 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 299.53 PRESS = 0.0 - Etot = -15511.8858 EKtot = 3541.6179 EPtot = -19053.5037 - BOND = 19.7302 ANGLE = 17.1093 DIHED = 13.7220 - 1-4 NB = 13.3534 1-4 EEL = -638.4025 VDWAALS = 2727.3017 - EELEC = -21206.3180 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60105.2883 - Density = 0.9888 - DV/DL = 72.2704 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 454.31 - SC_Etot= 9.4794 SC_EKtot= 9.4794 SC_EPtot = 0.0000 - SC_BOND= 2.7096 SC_ANGLE= 3.5482 SC_DIHED = 3.9919 - SC_14NB= 0.3960 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 304.00 PRESS = 0.0 - Etot = -15408.3560 EKtot = 3588.0918 EPtot = -18996.4478 - BOND = 21.1969 ANGLE = 18.6005 DIHED = 19.2433 - 1-4 NB = 13.4388 1-4 EEL = -642.1448 VDWAALS = 2793.1649 - EELEC = -21219.9474 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60153.4134 - Density = 0.9868 - DV/DL = 58.9480 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 303.54 PRESS = 0.0 - Etot = -15407.4417 EKtot = 3589.0061 EPtot = -18996.4478 - BOND = 21.1969 ANGLE = 18.6005 DIHED = 19.2433 - 1-4 NB = 13.4388 1-4 EEL = -642.1448 VDWAALS = 2793.1649 - EELEC = -21219.9474 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60153.4134 - Density = 0.9880 - DV/DL = 58.9480 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 111.32 - SC_Etot= 2.3228 SC_EKtot= 2.3228 SC_EPtot = 0.0000 - SC_BOND= 2.6786 SC_ANGLE= 3.8036 SC_DIHED = 2.8784 - SC_14NB= 0.1908 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 295.79 PRESS = 0.0 - Etot = -15569.8651 EKtot = 3491.1533 EPtot = -19061.0184 - BOND = 18.1971 ANGLE = 17.2429 DIHED = 17.6160 - 1-4 NB = 14.8030 1-4 EEL = -645.1501 VDWAALS = 2825.5451 - EELEC = -21309.2723 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59541.9889 - Density = 0.9969 - DV/DL = 57.1134 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 295.64 PRESS = 0.0 - Etot = -15565.4857 EKtot = 3495.5327 EPtot = -19061.0184 - BOND = 18.1971 ANGLE = 17.2429 DIHED = 17.6160 - 1-4 NB = 14.8030 1-4 EEL = -645.1501 VDWAALS = 2825.5451 - EELEC = -21309.2723 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59541.9889 - Density = 0.9982 - DV/DL = 57.1134 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 238.97 - SC_Etot= 4.9862 SC_EKtot= 4.9862 SC_EPtot = 0.0000 - SC_BOND= 1.7448 SC_ANGLE= 2.0952 SC_DIHED = 3.4129 - SC_14NB= 0.4921 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 298.61 PRESS = 0.0 - Etot = -15490.6391 EKtot = 3524.5278 EPtot = -19015.1670 - BOND = 24.1368 ANGLE = 24.2785 DIHED = 19.3747 - 1-4 NB = 18.3839 1-4 EEL = -653.5463 VDWAALS = 2760.3220 - EELEC = -21208.1165 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59833.2987 - Density = 0.9921 - DV/DL = 63.7899 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 298.40 PRESS = 0.0 - Etot = -15486.8979 EKtot = 3528.2690 EPtot = -19015.1670 - BOND = 24.1368 ANGLE = 24.2785 DIHED = 19.3747 - 1-4 NB = 18.3839 1-4 EEL = -653.5463 VDWAALS = 2760.3220 - EELEC = -21208.1165 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59833.2987 - Density = 0.9933 - DV/DL = 63.7899 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 208.42 - SC_Etot= 4.3488 SC_EKtot= 4.3488 SC_EPtot = 0.0000 - SC_BOND= 5.5232 SC_ANGLE= 1.6493 SC_DIHED = 4.6180 - SC_14NB= 0.2345 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 297.80 PRESS = 0.0 - Etot = -15561.7451 EKtot = 3514.8582 EPtot = -19076.6033 - BOND = 19.0290 ANGLE = 18.4017 DIHED = 16.2284 - 1-4 NB = 15.9871 1-4 EEL = -636.2461 VDWAALS = 2761.8712 - EELEC = -21271.8745 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59944.3152 - Density = 0.9902 - DV/DL = 70.6298 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 297.88 PRESS = 0.0 - Etot = -15554.5864 EKtot = 3522.0168 EPtot = -19076.6033 - BOND = 19.0290 ANGLE = 18.4017 DIHED = 16.2284 - 1-4 NB = 15.9871 1-4 EEL = -636.2461 VDWAALS = 2761.8712 - EELEC = -21271.8745 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59944.3152 - Density = 0.9915 - DV/DL = 70.6298 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 382.94 - SC_Etot= 7.9901 SC_EKtot= 7.9901 SC_EPtot = 0.0000 - SC_BOND= 1.8379 SC_ANGLE= 3.5800 SC_DIHED = 3.2444 - SC_14NB= 0.3863 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 297.98 PRESS = 0.0 - Etot = -15484.3689 EKtot = 3517.0010 EPtot = -19001.3699 - BOND = 26.1051 ANGLE = 27.2317 DIHED = 17.0996 - 1-4 NB = 14.1168 1-4 EEL = -635.8200 VDWAALS = 2772.4443 - EELEC = -21222.5474 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60264.7745 - Density = 0.9850 - DV/DL = 68.2227 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 298.15 PRESS = 0.0 - Etot = -15476.1297 EKtot = 3525.2402 EPtot = -19001.3699 - BOND = 26.1051 ANGLE = 27.2317 DIHED = 17.0996 - 1-4 NB = 14.1168 1-4 EEL = -635.8200 VDWAALS = 2772.4443 - EELEC = -21222.5474 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60264.7745 - Density = 0.9862 - DV/DL = 68.2227 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 405.69 - SC_Etot= 8.4648 SC_EKtot= 8.4648 SC_EPtot = 0.0000 - SC_BOND= 2.4768 SC_ANGLE= 1.5671 SC_DIHED = 3.7114 - SC_14NB= 0.3884 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 303.14 PRESS = 0.0 - Etot = -15414.6810 EKtot = 3577.8999 EPtot = -18992.5809 - BOND = 23.3789 ANGLE = 21.2651 DIHED = 18.9194 - 1-4 NB = 14.8905 1-4 EEL = -643.4030 VDWAALS = 2717.1653 - EELEC = -21144.7971 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60166.3144 - Density = 0.9866 - DV/DL = 89.8525 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 303.17 PRESS = 0.0 - Etot = -15407.9335 EKtot = 3584.6475 EPtot = -18992.5809 - BOND = 23.3789 ANGLE = 21.2651 DIHED = 18.9194 - 1-4 NB = 14.8905 1-4 EEL = -643.4030 VDWAALS = 2717.1653 - EELEC = -21144.7971 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60166.3144 - Density = 0.9878 - DV/DL = 89.8525 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 350.23 - SC_Etot= 7.3078 SC_EKtot= 7.3078 SC_EPtot = 0.0000 - SC_BOND= 2.5097 SC_ANGLE= 2.1333 SC_DIHED = 4.1080 - SC_14NB= 0.2732 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 301.38 PRESS = 0.0 - Etot = -15503.4579 EKtot = 3557.1882 EPtot = -19060.6462 - BOND = 20.7867 ANGLE = 18.4866 DIHED = 18.1411 - 1-4 NB = 17.6423 1-4 EEL = -643.7956 VDWAALS = 2973.0702 - EELEC = -21464.9773 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60432.3259 - Density = 0.9823 - DV/DL = 83.6455 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 301.24 PRESS = 0.0 - Etot = -15498.8928 EKtot = 3561.7534 EPtot = -19060.6462 - BOND = 20.7867 ANGLE = 18.4866 DIHED = 18.1411 - 1-4 NB = 17.6423 1-4 EEL = -643.7956 VDWAALS = 2973.0702 - EELEC = -21464.9773 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60432.3259 - Density = 0.9835 - DV/DL = 83.6455 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 340.91 - SC_Etot= 7.1133 SC_EKtot= 7.1133 SC_EPtot = 0.0000 - SC_BOND= 4.0065 SC_ANGLE= 4.9388 SC_DIHED = 6.1292 - SC_14NB= -0.0834 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 301.75 PRESS = 0.0 - Etot = -15502.4056 EKtot = 3561.5337 EPtot = -19063.9393 - BOND = 22.4555 ANGLE = 26.6104 DIHED = 19.2255 - 1-4 NB = 16.2379 1-4 EEL = -637.6007 VDWAALS = 2820.2719 - EELEC = -21331.1398 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59849.1081 - Density = 0.9918 - DV/DL = 64.5268 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 301.91 PRESS = 0.0 - Etot = -15494.2665 EKtot = 3569.6729 EPtot = -19063.9393 - BOND = 22.4555 ANGLE = 26.6104 DIHED = 19.2255 - 1-4 NB = 16.2379 1-4 EEL = -637.6007 VDWAALS = 2820.2719 - EELEC = -21331.1398 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59849.1081 - Density = 0.9930 - DV/DL = 64.5268 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 409.01 - SC_Etot= 8.5342 SC_EKtot= 8.5342 SC_EPtot = 0.0000 - SC_BOND= 2.6309 SC_ANGLE= 5.6561 SC_DIHED = 5.9051 - SC_14NB= -0.1228 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.10614 - -| TI region 1 - - - NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 302.91 PRESS = 0.0 - Etot = -15441.6437 EKtot = 3575.2415 EPtot = -19016.8852 - BOND = 23.3069 ANGLE = 12.6159 DIHED = 18.1796 - 1-4 NB = 14.7074 1-4 EEL = -635.2930 VDWAALS = 2713.9465 - EELEC = -21164.3486 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59898.9134 - Density = 0.9910 - DV/DL = 36.5550 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 303.07 PRESS = 0.0 - Etot = -15433.4147 EKtot = 3583.4705 EPtot = -19016.8852 - BOND = 23.3069 ANGLE = 12.6159 DIHED = 18.1796 - 1-4 NB = 14.7074 1-4 EEL = -635.2930 VDWAALS = 2713.9465 - EELEC = -21164.3486 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59898.9134 - Density = 0.9922 - DV/DL = 36.5550 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 440.34 - SC_Etot= 9.1880 SC_EKtot= 9.1880 SC_EPtot = 0.0000 - SC_BOND= 2.0135 SC_ANGLE= 3.0881 SC_DIHED = 2.7266 - SC_14NB= 0.2814 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 294.31 PRESS = 0.0 - Etot = -15621.2150 EKtot = 3473.7646 EPtot = -19094.9796 - BOND = 16.1021 ANGLE = 16.9662 DIHED = 20.6164 - 1-4 NB = 17.5859 1-4 EEL = -648.5282 VDWAALS = 2755.7123 - EELEC = -21273.4344 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60489.6438 - Density = 0.9813 - DV/DL = 76.2913 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 294.35 PRESS = 0.0 - Etot = -15614.6110 EKtot = 3480.3687 EPtot = -19094.9796 - BOND = 16.1021 ANGLE = 16.9662 DIHED = 20.6164 - 1-4 NB = 17.5859 1-4 EEL = -648.5282 VDWAALS = 2755.7123 - EELEC = -21273.4344 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60489.6438 - Density = 0.9825 - DV/DL = 76.2913 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 389.49 - SC_Etot= 8.1269 SC_EKtot= 8.1269 SC_EPtot = 0.0000 - SC_BOND= 0.9303 SC_ANGLE= 2.0708 SC_DIHED = 4.3030 - SC_14NB= 0.0765 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 296.99 PRESS = 0.0 - Etot = -15497.0605 EKtot = 3505.3672 EPtot = -19002.4277 - BOND = 25.7996 ANGLE = 25.5264 DIHED = 14.3950 - 1-4 NB = 14.8228 1-4 EEL = -644.4767 VDWAALS = 2776.3017 - EELEC = -21214.7965 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60493.6787 - Density = 0.9813 - DV/DL = 71.1465 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 297.05 PRESS = 0.0 - Etot = -15490.2094 EKtot = 3512.2183 EPtot = -19002.4277 - BOND = 25.7996 ANGLE = 25.5264 DIHED = 14.3950 - 1-4 NB = 14.8228 1-4 EEL = -644.4767 VDWAALS = 2776.3017 - EELEC = -21214.7965 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60493.6787 - Density = 0.9825 - DV/DL = 71.1465 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 331.86 - SC_Etot= 6.9244 SC_EKtot= 6.9244 SC_EPtot = 0.0000 - SC_BOND= 1.1562 SC_ANGLE= 1.6160 SC_DIHED = 3.4874 - SC_14NB= 0.4073 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 292.48 PRESS = 0.0 - Etot = -15541.1658 EKtot = 3452.0762 EPtot = -18993.2420 - BOND = 24.5756 ANGLE = 15.1783 DIHED = 13.5397 - 1-4 NB = 14.4983 1-4 EEL = -636.7855 VDWAALS = 2737.2570 - EELEC = -21161.5053 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59785.6879 - Density = 0.9929 - DV/DL = 47.7907 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 292.48 PRESS = 0.0 - Etot = -15535.0164 EKtot = 3458.2256 EPtot = -18993.2420 - BOND = 24.5756 ANGLE = 15.1783 DIHED = 13.5397 - 1-4 NB = 14.4983 1-4 EEL = -636.7855 VDWAALS = 2737.2570 - EELEC = -21161.5053 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59785.6879 - Density = 0.9941 - DV/DL = 47.7907 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 353.87 - SC_Etot= 7.3836 SC_EKtot= 7.3836 SC_EPtot = 0.0000 - SC_BOND= 2.6971 SC_ANGLE= 1.6874 SC_DIHED = 3.0922 - SC_14NB= 0.1283 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 286.21 PRESS = 0.0 - Etot = -15529.7078 EKtot = 3378.0640 EPtot = -18907.7718 - BOND = 26.2119 ANGLE = 22.5625 DIHED = 14.9385 - 1-4 NB = 15.6083 1-4 EEL = -643.3026 VDWAALS = 2700.6778 - EELEC = -21044.4682 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60106.7824 - Density = 0.9876 - DV/DL = 75.9671 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 286.16 PRESS = 0.0 - Etot = -15524.3277 EKtot = 3383.4441 EPtot = -18907.7718 - BOND = 26.2119 ANGLE = 22.5625 DIHED = 14.9385 - 1-4 NB = 15.6083 1-4 EEL = -643.3026 VDWAALS = 2700.6778 - EELEC = -21044.4682 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60106.7824 - Density = 0.9888 - DV/DL = 75.9671 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 259.40 - SC_Etot= 5.4126 SC_EKtot= 5.4126 SC_EPtot = 0.0000 - SC_BOND= 3.3752 SC_ANGLE= 2.3704 SC_DIHED = 4.5002 - SC_14NB= 0.4505 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 300.87 PRESS = 0.0 - Etot = -15453.3991 EKtot = 3551.1758 EPtot = -19004.5749 - BOND = 27.8499 ANGLE = 20.5671 DIHED = 21.3390 - 1-4 NB = 14.5638 1-4 EEL = -650.3181 VDWAALS = 2772.8222 - EELEC = -21211.3988 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60327.7213 - Density = 0.9840 - DV/DL = 70.5894 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 300.70 PRESS = 0.0 - Etot = -15449.1345 EKtot = 3555.4404 EPtot = -19004.5749 - BOND = 27.8499 ANGLE = 20.5671 DIHED = 21.3390 - 1-4 NB = 14.5638 1-4 EEL = -650.3181 VDWAALS = 2772.8222 - EELEC = -21211.3988 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60327.7213 - Density = 0.9852 - DV/DL = 70.5894 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 215.83 - SC_Etot= 4.5034 SC_EKtot= 4.5034 SC_EPtot = 0.0000 - SC_BOND= 2.8786 SC_ANGLE= 3.8735 SC_DIHED = 3.0227 - SC_14NB= 0.4703 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 292.74 PRESS = 0.0 - Etot = -15559.8221 EKtot = 3455.1416 EPtot = -19014.9637 - BOND = 23.1359 ANGLE = 17.4169 DIHED = 14.5043 - 1-4 NB = 14.1895 1-4 EEL = -636.1894 VDWAALS = 2711.8140 - EELEC = -21159.8350 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60067.9556 - Density = 0.9882 - DV/DL = 74.6511 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 292.78 PRESS = 0.0 - Etot = -15553.2274 EKtot = 3461.7363 EPtot = -19014.9637 - BOND = 23.1359 ANGLE = 17.4169 DIHED = 14.5043 - 1-4 NB = 14.1895 1-4 EEL = -636.1894 VDWAALS = 2711.8140 - EELEC = -21159.8350 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60067.9556 - Density = 0.9894 - DV/DL = 74.6511 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 340.91 - SC_Etot= 7.1132 SC_EKtot= 7.1132 SC_EPtot = 0.0000 - SC_BOND= 2.4053 SC_ANGLE= 1.6812 SC_DIHED = 6.3343 - SC_14NB= 0.5964 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 301.79 PRESS = 0.0 - Etot = -15521.9857 EKtot = 3562.0029 EPtot = -19083.9886 - BOND = 21.6275 ANGLE = 17.1368 DIHED = 15.6408 - 1-4 NB = 14.6421 1-4 EEL = -643.2341 VDWAALS = 2744.4836 - EELEC = -21254.2851 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59829.7154 - Density = 0.9921 - DV/DL = 53.6768 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 301.56 PRESS = 0.0 - Etot = -15518.3619 EKtot = 3565.6267 EPtot = -19083.9886 - BOND = 21.6275 ANGLE = 17.1368 DIHED = 15.6408 - 1-4 NB = 14.6421 1-4 EEL = -643.2341 VDWAALS = 2744.4836 - EELEC = -21254.2851 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59829.7154 - Density = 0.9934 - DV/DL = 53.6768 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 287.02 - SC_Etot= 5.9889 SC_EKtot= 5.9889 SC_EPtot = 0.0000 - SC_BOND= 5.7160 SC_ANGLE= 2.0842 SC_DIHED = 3.1168 - SC_14NB= 0.0888 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 294.41 PRESS = 0.0 - Etot = -15481.5351 EKtot = 3474.8760 EPtot = -18956.4111 - BOND = 20.8219 ANGLE = 19.5559 DIHED = 17.9973 - 1-4 NB = 11.9723 1-4 EEL = -637.3928 VDWAALS = 2798.5330 - EELEC = -21187.8987 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59683.9164 - Density = 0.9946 - DV/DL = 59.5543 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 294.32 PRESS = 0.0 - Etot = -15476.4765 EKtot = 3479.9346 EPtot = -18956.4111 - BOND = 20.8219 ANGLE = 19.5559 DIHED = 17.9973 - 1-4 NB = 11.9723 1-4 EEL = -637.3928 VDWAALS = 2798.5330 - EELEC = -21187.8987 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59683.9164 - Density = 0.9958 - DV/DL = 59.5543 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 312.23 - SC_Etot= 6.5149 SC_EKtot= 6.5149 SC_EPtot = 0.0000 - SC_BOND= 3.7809 SC_ANGLE= 1.3612 SC_DIHED = 3.8231 - SC_14NB= 0.1634 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 294.82 PRESS = 0.0 - Etot = -15509.8348 EKtot = 3479.7542 EPtot = -18989.5890 - BOND = 19.9823 ANGLE = 16.1413 DIHED = 19.6921 - 1-4 NB = 13.4167 1-4 EEL = -639.5742 VDWAALS = 2842.5617 - EELEC = -21261.8089 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.7454 - Density = 0.9862 - DV/DL = 64.1718 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 294.73 PRESS = 0.0 - Etot = -15504.7620 EKtot = 3484.8269 EPtot = -18989.5890 - BOND = 19.9823 ANGLE = 16.1413 DIHED = 19.6921 - 1-4 NB = 13.4167 1-4 EEL = -639.5742 VDWAALS = 2842.5617 - EELEC = -21261.8089 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.7454 - Density = 0.9874 - DV/DL = 64.1718 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 277.45 - SC_Etot= 5.7892 SC_EKtot= 5.7892 SC_EPtot = 0.0000 - SC_BOND= 3.2113 SC_ANGLE= 1.9730 SC_DIHED = 4.1612 - SC_14NB= 0.0490 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 301.51 PRESS = 0.0 - Etot = -15428.1171 EKtot = 3558.6565 EPtot = -18986.7736 - BOND = 15.4350 ANGLE = 20.2725 DIHED = 22.3427 - 1-4 NB = 15.0757 1-4 EEL = -640.2032 VDWAALS = 2798.9089 - EELEC = -21218.6052 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59848.5959 - Density = 0.9918 - DV/DL = 67.7152 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 301.43 PRESS = 0.0 - Etot = -15422.7802 EKtot = 3563.9934 EPtot = -18986.7736 - BOND = 15.4350 ANGLE = 20.2725 DIHED = 22.3427 - 1-4 NB = 15.0757 1-4 EEL = -640.2032 VDWAALS = 2798.9089 - EELEC = -21218.6052 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59848.5959 - Density = 0.9931 - DV/DL = 67.7152 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 269.70 - SC_Etot= 5.6274 SC_EKtot= 5.6274 SC_EPtot = 0.0000 - SC_BOND= 2.6541 SC_ANGLE= 2.6646 SC_DIHED = 4.1484 - SC_14NB= 0.0210 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 300.84 PRESS = 0.0 - Etot = -15578.4207 EKtot = 3550.8311 EPtot = -19129.2517 - BOND = 18.3137 ANGLE = 22.0390 DIHED = 18.6527 - 1-4 NB = 13.3819 1-4 EEL = -639.4780 VDWAALS = 2795.2341 - EELEC = -21357.3951 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59767.6149 - Density = 0.9932 - DV/DL = 66.9739 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 300.63 PRESS = 0.0 - Etot = -15574.6477 EKtot = 3554.6040 EPtot = -19129.2517 - BOND = 18.3137 ANGLE = 22.0390 DIHED = 18.6527 - 1-4 NB = 13.3819 1-4 EEL = -639.4780 VDWAALS = 2795.2341 - EELEC = -21357.3951 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59767.6149 - Density = 0.9944 - DV/DL = 66.9739 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 209.93 - SC_Etot= 4.3803 SC_EKtot= 4.3803 SC_EPtot = 0.0000 - SC_BOND= 3.4189 SC_ANGLE= 4.8450 SC_DIHED = 3.7804 - SC_14NB= 0.1526 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 290.07 PRESS = 0.0 - Etot = -15687.4816 EKtot = 3423.6851 EPtot = -19111.1667 - BOND = 24.6131 ANGLE = 21.2433 DIHED = 13.8396 - 1-4 NB = 15.0288 1-4 EEL = -634.9594 VDWAALS = 2782.7005 - EELEC = -21333.6326 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59313.3177 - Density = 1.0008 - DV/DL = 45.3331 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 289.94 PRESS = 0.0 - Etot = -15682.9938 EKtot = 3428.1729 EPtot = -19111.1667 - BOND = 24.6131 ANGLE = 21.2433 DIHED = 13.8396 - 1-4 NB = 15.0288 1-4 EEL = -634.9594 VDWAALS = 2782.7005 - EELEC = -21333.6326 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59313.3177 - Density = 1.0020 - DV/DL = 45.3331 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 237.38 - SC_Etot= 4.9530 SC_EKtot= 4.9530 SC_EPtot = 0.0000 - SC_BOND= 2.2843 SC_ANGLE= 3.9795 SC_DIHED = 6.7630 - SC_14NB= 0.0981 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 302.32 PRESS = 0.0 - Etot = -15437.5947 EKtot = 3568.2866 EPtot = -19005.8813 - BOND = 20.9001 ANGLE = 24.8645 DIHED = 15.7976 - 1-4 NB = 12.8641 1-4 EEL = -635.3783 VDWAALS = 2806.8476 - EELEC = -21251.7769 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59353.1146 - Density = 1.0001 - DV/DL = 74.0746 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 302.21 PRESS = 0.0 - Etot = -15432.6699 EKtot = 3573.2114 EPtot = -19005.8813 - BOND = 20.9001 ANGLE = 24.8645 DIHED = 15.7976 - 1-4 NB = 12.8641 1-4 EEL = -635.3783 VDWAALS = 2806.8476 - EELEC = -21251.7769 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59353.1146 - Density = 1.0013 - DV/DL = 74.0746 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 335.92 - SC_Etot= 7.0091 SC_EKtot= 7.0091 SC_EPtot = 0.0000 - SC_BOND= 1.4826 SC_ANGLE= 3.1686 SC_DIHED = 4.0676 - SC_14NB= 0.2875 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 295.88 PRESS = 0.0 - Etot = -15576.8051 EKtot = 3492.2012 EPtot = -19069.0063 - BOND = 29.6053 ANGLE = 17.7292 DIHED = 14.9833 - 1-4 NB = 13.6939 1-4 EEL = -638.9375 VDWAALS = 2830.9077 - EELEC = -21336.9882 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59463.8359 - Density = 0.9982 - DV/DL = 43.8047 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 295.70 PRESS = 0.0 - Etot = -15572.6630 EKtot = 3496.3433 EPtot = -19069.0063 - BOND = 29.6053 ANGLE = 17.7292 DIHED = 14.9833 - 1-4 NB = 13.6939 1-4 EEL = -638.9375 VDWAALS = 2830.9077 - EELEC = -21336.9882 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59463.8359 - Density = 0.9995 - DV/DL = 43.8047 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 229.93 - SC_Etot= 4.7976 SC_EKtot= 4.7976 SC_EPtot = 0.0000 - SC_BOND= 3.5842 SC_ANGLE= 4.6097 SC_DIHED = 4.1565 - SC_14NB= 0.4495 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 299.56 PRESS = 0.0 - Etot = -15478.3296 EKtot = 3535.7117 EPtot = -19014.0413 - BOND = 22.1443 ANGLE = 23.3363 DIHED = 19.2116 - 1-4 NB = 14.5944 1-4 EEL = -641.4838 VDWAALS = 2924.6731 - EELEC = -21376.5172 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59253.7251 - Density = 1.0018 - DV/DL = 78.7207 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 299.43 PRESS = 0.0 - Etot = -15473.7020 EKtot = 3540.3394 EPtot = -19014.0413 - BOND = 22.1443 ANGLE = 23.3363 DIHED = 19.2116 - 1-4 NB = 14.5944 1-4 EEL = -641.4838 VDWAALS = 2924.6731 - EELEC = -21376.5172 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59253.7251 - Density = 1.0030 - DV/DL = 78.7207 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 254.24 - SC_Etot= 5.3049 SC_EKtot= 5.3049 SC_EPtot = 0.0000 - SC_BOND= 1.6110 SC_ANGLE= 3.1994 SC_DIHED = 4.0599 - SC_14NB= 0.0252 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 300.33 PRESS = 0.0 - Etot = -15456.6637 EKtot = 3544.7329 EPtot = -19001.3966 - BOND = 25.7047 ANGLE = 21.4412 DIHED = 14.4605 - 1-4 NB = 13.4512 1-4 EEL = -639.7465 VDWAALS = 2775.1680 - EELEC = -21211.8758 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59989.3584 - Density = 0.9895 - DV/DL = 85.7933 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 300.27 PRESS = 0.0 - Etot = -15451.0277 EKtot = 3550.3689 EPtot = -19001.3966 - BOND = 25.7047 ANGLE = 21.4412 DIHED = 14.4605 - 1-4 NB = 13.4512 1-4 EEL = -639.7465 VDWAALS = 2775.1680 - EELEC = -21211.8758 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59989.3584 - Density = 0.9907 - DV/DL = 85.7933 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 282.24 - SC_Etot= 5.8890 SC_EKtot= 5.8890 SC_EPtot = 0.0000 - SC_BOND= 6.5634 SC_ANGLE= 2.5361 SC_DIHED = 4.2935 - SC_14NB= 0.0573 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 304.66 PRESS = 0.0 - Etot = -15421.7327 EKtot = 3595.8345 EPtot = -19017.5671 - BOND = 18.8052 ANGLE = 21.6053 DIHED = 14.1328 - 1-4 NB = 11.5472 1-4 EEL = -636.4294 VDWAALS = 2800.8004 - EELEC = -21248.0286 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60199.5720 - Density = 0.9860 - DV/DL = 94.9234 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 304.50 PRESS = 0.0 - Etot = -15417.2307 EKtot = 3600.3364 EPtot = -19017.5671 - BOND = 18.8052 ANGLE = 21.6053 DIHED = 14.1328 - 1-4 NB = 11.5472 1-4 EEL = -636.4294 VDWAALS = 2800.8004 - EELEC = -21248.0286 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60199.5720 - Density = 0.9873 - DV/DL = 94.9234 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 255.02 - SC_Etot= 5.3212 SC_EKtot= 5.3212 SC_EPtot = 0.0000 - SC_BOND= 2.3395 SC_ANGLE= 1.1063 SC_DIHED = 3.7046 - SC_14NB= 0.2275 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 294.49 PRESS = 0.0 - Etot = -15498.8991 EKtot = 3475.8193 EPtot = -18974.7185 - BOND = 28.3115 ANGLE = 28.2717 DIHED = 20.1717 - 1-4 NB = 16.7229 1-4 EEL = -651.4787 VDWAALS = 2888.1587 - EELEC = -21304.8762 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59597.2504 - Density = 0.9960 - DV/DL = 75.0331 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 294.52 PRESS = 0.0 - Etot = -15492.4316 EKtot = 3482.2869 EPtot = -18974.7185 - BOND = 28.3115 ANGLE = 28.2717 DIHED = 20.1717 - 1-4 NB = 16.7229 1-4 EEL = -651.4787 VDWAALS = 2888.1587 - EELEC = -21304.8762 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59597.2504 - Density = 0.9972 - DV/DL = 75.0331 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 329.83 - SC_Etot= 6.8821 SC_EKtot= 6.8821 SC_EPtot = 0.0000 - SC_BOND= 5.0992 SC_ANGLE= 6.1034 SC_DIHED = 2.8480 - SC_14NB= 0.3366 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 297.99 PRESS = 0.0 - Etot = -15614.0128 EKtot = 3517.1538 EPtot = -19131.1666 - BOND = 27.2673 ANGLE = 14.2798 DIHED = 15.9247 - 1-4 NB = 13.9430 1-4 EEL = -637.4468 VDWAALS = 2907.1693 - EELEC = -21472.3039 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59866.4082 - Density = 0.9915 - DV/DL = 75.7004 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 297.87 PRESS = 0.0 - Etot = -15609.2672 EKtot = 3521.8994 EPtot = -19131.1666 - BOND = 27.2673 ANGLE = 14.2798 DIHED = 15.9247 - 1-4 NB = 13.9430 1-4 EEL = -637.4468 VDWAALS = 2907.1693 - EELEC = -21472.3039 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59866.4082 - Density = 0.9928 - DV/DL = 75.7004 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 236.27 - SC_Etot= 4.9299 SC_EKtot= 4.9299 SC_EPtot = 0.0000 - SC_BOND= 1.9731 SC_ANGLE= 4.8401 SC_DIHED = 2.9355 - SC_14NB= 0.3366 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.16767 -wrapping first mol.: 0.00000 0.00000 34.16767 - -| TI region 1 - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 303.84 PRESS = 0.0 - Etot = -15539.1828 EKtot = 3586.2024 EPtot = -19125.3852 - BOND = 29.8325 ANGLE = 18.6915 DIHED = 16.7879 - 1-4 NB = 13.8204 1-4 EEL = -645.1833 VDWAALS = 2821.7771 - EELEC = -21381.1114 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60223.7148 - Density = 0.9857 - DV/DL = 78.2150 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 303.76 PRESS = 0.0 - Etot = -15533.8058 EKtot = 3591.5793 EPtot = -19125.3852 - BOND = 29.8325 ANGLE = 18.6915 DIHED = 16.7879 - 1-4 NB = 13.8204 1-4 EEL = -645.1833 VDWAALS = 2821.7771 - EELEC = -21381.1114 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60223.7148 - Density = 0.9869 - DV/DL = 78.2150 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 289.00 - SC_Etot= 6.0301 SC_EKtot= 6.0301 SC_EPtot = 0.0000 - SC_BOND= 6.3357 SC_ANGLE= 2.8723 SC_DIHED = 2.9781 - SC_14NB= -0.0191 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 298.46 PRESS = 0.0 - Etot = -15503.8426 EKtot = 3522.6872 EPtot = -19026.5298 - BOND = 21.9728 ANGLE = 20.8739 DIHED = 17.2962 - 1-4 NB = 14.6974 1-4 EEL = -639.4308 VDWAALS = 2777.8561 - EELEC = -21239.7955 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59920.8231 - Density = 0.9907 - DV/DL = 65.7456 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.95 PRESS = 0.0 - Etot = 78.6443 EKtot = 46.6399 EPtot = 63.9979 - BOND = 3.7254 ANGLE = 3.6655 DIHED = 3.2858 - 1-4 NB = 1.4652 1-4 EEL = 4.3890 VDWAALS = 67.1001 - EELEC = 105.1618 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 352.2491 - Density = 0.0058 - DV/DL = 13.0311 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 298.40 PRESS = 0.0 - Etot = -15498.2611 EKtot = 3528.2687 EPtot = -19026.5298 - BOND = 21.9728 ANGLE = 20.8739 DIHED = 17.2962 - 1-4 NB = 14.6974 1-4 EEL = -639.4308 VDWAALS = 2777.8561 - EELEC = -21239.7955 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59920.8231 - Density = 0.9919 - DV/DL = 65.7456 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 305.58 - SC_Etot= 16.2679 SC_EKtot= 6.3762 SC_EPtot = 9.8917 - SC_BOND= 2.8246 SC_ANGLE= 3.0312 SC_DIHED = 3.8715 - SC_14NB= 0.2641 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.95 PRESS = 0.0 - Etot = 78.6444 EKtot = 46.7163 EPtot = 63.9979 - BOND = 3.7254 ANGLE = 3.6655 DIHED = 3.2858 - 1-4 NB = 1.4652 1-4 EEL = 4.3890 VDWAALS = 67.1001 - EELEC = 105.1618 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 352.2491 - Density = 0.0058 - DV/DL = 13.0311 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 92.68 - SC_Etot= 2.9730 SC_EKtot= 1.9339 SC_EPtot = 2.3840 - SC_BOND= 1.5044 SC_ANGLE= 1.3250 SC_DIHED = 0.8871 - SC_14NB= 0.2226 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.95 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 65.0923 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3366 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 65.0923 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 293.67 PRESS = 0.0 - Etot = -15595.2364 EKtot = 3466.1362 EPtot = -19061.3727 - BOND = 22.8680 ANGLE = 18.6413 DIHED = 19.2671 - 1-4 NB = 15.9592 1-4 EEL = -637.3322 VDWAALS = 2748.9258 - EELEC = -21249.7018 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60251.2330 - Density = 0.9852 - DV/DL = 94.3105 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 293.68 PRESS = 0.0 - Etot = -15588.9967 EKtot = 3472.3760 EPtot = -19061.3727 - BOND = 22.8680 ANGLE = 18.6413 DIHED = 19.2671 - 1-4 NB = 15.9592 1-4 EEL = -637.3322 VDWAALS = 2748.9258 - EELEC = -21249.7018 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60251.2330 - Density = 0.9864 - DV/DL = 94.3105 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 328.56 - SC_Etot= 6.8556 SC_EKtot= 6.8556 SC_EPtot = 0.0000 - SC_BOND= 3.9692 SC_ANGLE= 3.4878 SC_DIHED = 3.4503 - SC_14NB= -0.0371 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 305.88 PRESS = 0.0 - Etot = -15314.4591 EKtot = 3610.3093 EPtot = -18924.7684 - BOND = 24.5478 ANGLE = 19.5561 DIHED = 19.7174 - 1-4 NB = 15.1790 1-4 EEL = -638.0660 VDWAALS = 2727.5755 - EELEC = -21093.2781 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60036.8321 - Density = 0.9887 - DV/DL = 74.4038 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 305.95 PRESS = 0.0 - Etot = -15307.3287 EKtot = 3617.4397 EPtot = -18924.7684 - BOND = 24.5478 ANGLE = 19.5561 DIHED = 19.7174 - 1-4 NB = 15.1790 1-4 EEL = -638.0660 VDWAALS = 2727.5755 - EELEC = -21093.2781 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60036.8321 - Density = 0.9899 - DV/DL = 74.4038 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 348.62 - SC_Etot= 7.2741 SC_EKtot= 7.2741 SC_EPtot = 0.0000 - SC_BOND= 2.8425 SC_ANGLE= 4.8748 SC_DIHED = 4.3236 - SC_14NB= 0.1392 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 295.42 PRESS = 0.0 - Etot = -15514.6644 EKtot = 3486.8340 EPtot = -19001.4983 - BOND = 20.7225 ANGLE = 22.9252 DIHED = 16.6096 - 1-4 NB = 15.2969 1-4 EEL = -643.2387 VDWAALS = 2720.2616 - EELEC = -21154.0753 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60305.8891 - Density = 0.9843 - DV/DL = 62.7576 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 294.95 PRESS = 0.0 - Etot = -15514.1202 EKtot = 3487.3782 EPtot = -19001.4983 - BOND = 20.7225 ANGLE = 22.9252 DIHED = 16.6096 - 1-4 NB = 15.2969 1-4 EEL = -643.2387 VDWAALS = 2720.2616 - EELEC = -21154.0753 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60305.8891 - Density = 0.9855 - DV/DL = 62.7576 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 235.27 - SC_Etot= 4.9090 SC_EKtot= 4.9090 SC_EPtot = 0.0000 - SC_BOND= 2.3455 SC_ANGLE= 4.8082 SC_DIHED = 4.5749 - SC_14NB= -0.0846 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 295.90 PRESS = 0.0 - Etot = -15597.6450 EKtot = 3492.5159 EPtot = -19090.1609 - BOND = 24.3353 ANGLE = 21.7318 DIHED = 15.4149 - 1-4 NB = 15.8143 1-4 EEL = -640.9859 VDWAALS = 2841.7837 - EELEC = -21368.2551 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59559.8511 - Density = 0.9966 - DV/DL = 69.7844 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 295.76 PRESS = 0.0 - Etot = -15593.2122 EKtot = 3496.9487 EPtot = -19090.1609 - BOND = 24.3353 ANGLE = 21.7318 DIHED = 15.4149 - 1-4 NB = 15.8143 1-4 EEL = -640.9859 VDWAALS = 2841.7837 - EELEC = -21368.2551 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59559.8511 - Density = 0.9979 - DV/DL = 69.7844 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 315.97 - SC_Etot= 6.5930 SC_EKtot= 6.5930 SC_EPtot = 0.0000 - SC_BOND= 3.4173 SC_ANGLE= 0.5872 SC_DIHED = 5.0084 - SC_14NB= 0.3350 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 298.02 PRESS = 0.0 - Etot = -15423.7967 EKtot = 3517.4778 EPtot = -18941.2745 - BOND = 30.0010 ANGLE = 19.3112 DIHED = 18.5927 - 1-4 NB = 13.2994 1-4 EEL = -643.7244 VDWAALS = 2707.8016 - EELEC = -21086.5560 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60092.8959 - Density = 0.9878 - DV/DL = 94.7013 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 297.79 PRESS = 0.0 - Etot = -15420.2382 EKtot = 3521.0364 EPtot = -18941.2745 - BOND = 30.0010 ANGLE = 19.3112 DIHED = 18.5927 - 1-4 NB = 13.2994 1-4 EEL = -643.7244 VDWAALS = 2707.8016 - EELEC = -21086.5560 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60092.8959 - Density = 0.9890 - DV/DL = 94.7013 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 254.50 - SC_Etot= 5.3103 SC_EKtot= 5.3103 SC_EPtot = 0.0000 - SC_BOND= 7.2114 SC_ANGLE= 2.1039 SC_DIHED = 4.0774 - SC_14NB= 0.0681 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 296.26 PRESS = 0.0 - Etot = -15530.6343 EKtot = 3496.7166 EPtot = -19027.3509 - BOND = 31.4205 ANGLE = 25.4638 DIHED = 17.0918 - 1-4 NB = 15.0726 1-4 EEL = -648.2803 VDWAALS = 2665.3022 - EELEC = -21133.4216 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60385.7419 - Density = 0.9830 - DV/DL = 65.0308 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 296.24 PRESS = 0.0 - Etot = -15524.6202 EKtot = 3502.7307 EPtot = -19027.3509 - BOND = 31.4205 ANGLE = 25.4638 DIHED = 17.0918 - 1-4 NB = 15.0726 1-4 EEL = -648.2803 VDWAALS = 2665.3022 - EELEC = -21133.4216 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60385.7419 - Density = 0.9842 - DV/DL = 65.0308 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 302.82 - SC_Etot= 6.3184 SC_EKtot= 6.3184 SC_EPtot = 0.0000 - SC_BOND= 1.1837 SC_ANGLE= 2.9621 SC_DIHED = 2.8825 - SC_14NB= 0.4502 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 299.87 PRESS = 0.0 - Etot = -15465.3240 EKtot = 3539.3135 EPtot = -19004.6374 - BOND = 25.9168 ANGLE = 17.9188 DIHED = 14.7642 - 1-4 NB = 16.3611 1-4 EEL = -638.0432 VDWAALS = 2751.4918 - EELEC = -21193.0470 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60107.0917 - Density = 0.9876 - DV/DL = 73.5128 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 299.91 PRESS = 0.0 - Etot = -15458.5368 EKtot = 3546.1006 EPtot = -19004.6374 - BOND = 25.9168 ANGLE = 17.9188 DIHED = 14.7642 - 1-4 NB = 16.3611 1-4 EEL = -638.0432 VDWAALS = 2751.4918 - EELEC = -21193.0470 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60107.0917 - Density = 0.9888 - DV/DL = 73.5128 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 349.01 - SC_Etot= 7.2822 SC_EKtot= 7.2822 SC_EPtot = 0.0000 - SC_BOND= 5.0122 SC_ANGLE= 3.0262 SC_DIHED = 3.4933 - SC_14NB= 0.0926 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 305.08 PRESS = 0.0 - Etot = -15362.0025 EKtot = 3600.7827 EPtot = -18962.7852 - BOND = 24.6852 ANGLE = 19.7421 DIHED = 13.3115 - 1-4 NB = 13.8775 1-4 EEL = -638.6764 VDWAALS = 2731.0363 - EELEC = -21126.7614 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60339.4816 - Density = 0.9838 - DV/DL = 36.5536 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 304.97 PRESS = 0.0 - Etot = -15356.8668 EKtot = 3605.9185 EPtot = -18962.7852 - BOND = 24.6852 ANGLE = 19.7421 DIHED = 13.3115 - 1-4 NB = 13.8775 1-4 EEL = -638.6764 VDWAALS = 2731.0363 - EELEC = -21126.7614 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60339.4816 - Density = 0.9850 - DV/DL = 36.5536 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 260.23 - SC_Etot= 5.4298 SC_EKtot= 5.4298 SC_EPtot = 0.0000 - SC_BOND= 1.3206 SC_ANGLE= 4.0698 SC_DIHED = 4.3723 - SC_14NB= 0.3039 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 301.87 PRESS = 0.0 - Etot = -15422.1928 EKtot = 3562.9797 EPtot = -18985.1725 - BOND = 18.9233 ANGLE = 22.8107 DIHED = 14.6082 - 1-4 NB = 15.0983 1-4 EEL = -640.9754 VDWAALS = 2736.7468 - EELEC = -21152.3843 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59762.1116 - Density = 0.9933 - DV/DL = 63.8342 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 301.85 PRESS = 0.0 - Etot = -15416.1747 EKtot = 3568.9978 EPtot = -18985.1725 - BOND = 18.9233 ANGLE = 22.8107 DIHED = 14.6082 - 1-4 NB = 15.0983 1-4 EEL = -640.9754 VDWAALS = 2736.7468 - EELEC = -21152.3843 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59762.1116 - Density = 0.9945 - DV/DL = 63.8342 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 315.64 - SC_Etot= 6.5860 SC_EKtot= 6.5860 SC_EPtot = 0.0000 - SC_BOND= 0.6685 SC_ANGLE= 4.5609 SC_DIHED = 3.1197 - SC_14NB= -0.0304 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.09265 - -| TI region 1 - - - NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 300.22 PRESS = 0.0 - Etot = -15462.1420 EKtot = 3543.4846 EPtot = -19005.6267 - BOND = 18.6406 ANGLE = 17.0199 DIHED = 18.4215 - 1-4 NB = 15.1849 1-4 EEL = -634.3717 VDWAALS = 2801.3389 - EELEC = -21241.8607 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59827.8777 - Density = 0.9922 - DV/DL = 71.3384 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 300.24 PRESS = 0.0 - Etot = -15455.6889 EKtot = 3549.9377 EPtot = -19005.6267 - BOND = 18.6406 ANGLE = 17.0199 DIHED = 18.4215 - 1-4 NB = 15.1849 1-4 EEL = -634.3717 VDWAALS = 2801.3389 - EELEC = -21241.8607 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59827.8777 - Density = 0.9934 - DV/DL = 71.3384 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 326.93 - SC_Etot= 6.8216 SC_EKtot= 6.8216 SC_EPtot = 0.0000 - SC_BOND= 4.9479 SC_ANGLE= 4.2563 SC_DIHED = 2.7832 - SC_14NB= 0.3961 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 297.15 PRESS = 0.0 - Etot = -15463.7666 EKtot = 3507.2886 EPtot = -18971.0552 - BOND = 23.2687 ANGLE = 19.6296 DIHED = 15.8306 - 1-4 NB = 16.0893 1-4 EEL = -645.5399 VDWAALS = 2710.5818 - EELEC = -21110.9154 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59497.9714 - Density = 0.9977 - DV/DL = 64.8567 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 297.10 PRESS = 0.0 - Etot = -15458.1968 EKtot = 3512.8584 EPtot = -18971.0552 - BOND = 23.2687 ANGLE = 19.6296 DIHED = 15.8306 - 1-4 NB = 16.0893 1-4 EEL = -645.5399 VDWAALS = 2710.5818 - EELEC = -21110.9154 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59497.9714 - Density = 0.9989 - DV/DL = 64.8567 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 294.94 - SC_Etot= 6.1541 SC_EKtot= 6.1541 SC_EPtot = 0.0000 - SC_BOND= 4.4102 SC_ANGLE= 3.5672 SC_DIHED = 4.7401 - SC_14NB= 0.1483 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 300.27 PRESS = 0.0 - Etot = -15431.6625 EKtot = 3544.1216 EPtot = -18975.7840 - BOND = 21.0484 ANGLE = 17.8719 DIHED = 17.7145 - 1-4 NB = 11.9135 1-4 EEL = -638.0451 VDWAALS = 2603.9227 - EELEC = -21010.2098 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60207.9589 - Density = 0.9859 - DV/DL = 73.4339 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 300.14 PRESS = 0.0 - Etot = -15426.9691 EKtot = 3548.8149 EPtot = -18975.7840 - BOND = 21.0484 ANGLE = 17.8719 DIHED = 17.7145 - 1-4 NB = 11.9135 1-4 EEL = -638.0451 VDWAALS = 2603.9227 - EELEC = -21010.2098 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60207.9589 - Density = 0.9871 - DV/DL = 73.4339 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 270.37 - SC_Etot= 5.6414 SC_EKtot= 5.6414 SC_EPtot = 0.0000 - SC_BOND= 3.4096 SC_ANGLE= 0.8299 SC_DIHED = 3.3535 - SC_14NB= 0.2609 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 294.39 PRESS = 0.0 - Etot = -15608.6291 EKtot = 3474.7102 EPtot = -19083.3393 - BOND = 20.7161 ANGLE = 22.1856 DIHED = 22.4870 - 1-4 NB = 16.6198 1-4 EEL = -641.8052 VDWAALS = 2886.0630 - EELEC = -21409.6057 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59756.0786 - Density = 0.9934 - DV/DL = 79.1891 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 294.42 PRESS = 0.0 - Etot = -15602.2150 EKtot = 3481.1243 EPtot = -19083.3393 - BOND = 20.7161 ANGLE = 22.1856 DIHED = 22.4870 - 1-4 NB = 16.6198 1-4 EEL = -641.8052 VDWAALS = 2886.0630 - EELEC = -21409.6057 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59756.0786 - Density = 0.9946 - DV/DL = 79.1891 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 340.93 - SC_Etot= 7.1136 SC_EKtot= 7.1136 SC_EPtot = 0.0000 - SC_BOND= 3.5884 SC_ANGLE= 3.7572 SC_DIHED = 3.5474 - SC_14NB= -0.0610 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 303.96 PRESS = 0.0 - Etot = -15432.9847 EKtot = 3587.6116 EPtot = -19020.5963 - BOND = 21.4721 ANGLE = 13.5858 DIHED = 20.7567 - 1-4 NB = 15.1348 1-4 EEL = -645.7818 VDWAALS = 2797.1354 - EELEC = -21242.8993 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60050.6264 - Density = 0.9885 - DV/DL = 61.4819 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 303.69 PRESS = 0.0 - Etot = -15429.8524 EKtot = 3590.7439 EPtot = -19020.5963 - BOND = 21.4721 ANGLE = 13.5858 DIHED = 20.7567 - 1-4 NB = 15.1348 1-4 EEL = -645.7818 VDWAALS = 2797.1354 - EELEC = -21242.8993 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60050.6264 - Density = 0.9897 - DV/DL = 61.4819 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 177.74 - SC_Etot= 3.7087 SC_EKtot= 3.7087 SC_EPtot = 0.0000 - SC_BOND= 1.3183 SC_ANGLE= 1.9918 SC_DIHED = 5.2744 - SC_14NB= 0.1064 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 293.80 PRESS = 0.0 - Etot = -15575.5480 EKtot = 3467.6716 EPtot = -19043.2196 - BOND = 22.3310 ANGLE = 28.8482 DIHED = 17.0881 - 1-4 NB = 14.1851 1-4 EEL = -644.4352 VDWAALS = 2837.6738 - EELEC = -21318.9106 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60437.3655 - Density = 0.9822 - DV/DL = 87.6619 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 293.73 PRESS = 0.0 - Etot = -15570.1791 EKtot = 3473.0405 EPtot = -19043.2196 - BOND = 22.3310 ANGLE = 28.8482 DIHED = 17.0881 - 1-4 NB = 14.1851 1-4 EEL = -644.4352 VDWAALS = 2837.6738 - EELEC = -21318.9106 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60437.3655 - Density = 0.9834 - DV/DL = 87.6619 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 260.40 - SC_Etot= 5.4333 SC_EKtot= 5.4333 SC_EPtot = 0.0000 - SC_BOND= 4.8806 SC_ANGLE= 1.8426 SC_DIHED = 4.6486 - SC_14NB= 0.3339 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 303.78 PRESS = 0.0 - Etot = -15442.9098 EKtot = 3585.4878 EPtot = -19028.3976 - BOND = 18.9218 ANGLE = 19.9571 DIHED = 17.5394 - 1-4 NB = 15.5036 1-4 EEL = -639.9213 VDWAALS = 2844.1724 - EELEC = -21304.5706 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60280.9064 - Density = 0.9847 - DV/DL = 60.1491 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 303.64 PRESS = 0.0 - Etot = -15438.2392 EKtot = 3590.1584 EPtot = -19028.3976 - BOND = 18.9218 ANGLE = 19.9571 DIHED = 17.5394 - 1-4 NB = 15.5036 1-4 EEL = -639.9213 VDWAALS = 2844.1724 - EELEC = -21304.5706 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60280.9064 - Density = 0.9859 - DV/DL = 60.1491 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 282.86 - SC_Etot= 5.9020 SC_EKtot= 5.9020 SC_EPtot = 0.0000 - SC_BOND= 4.0483 SC_ANGLE= 1.0512 SC_DIHED = 3.7964 - SC_14NB= 0.0624 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 297.63 PRESS = 0.0 - Etot = -15442.0253 EKtot = 3512.9014 EPtot = -18954.9267 - BOND = 21.1845 ANGLE = 15.9019 DIHED = 17.2265 - 1-4 NB = 17.1523 1-4 EEL = -642.6768 VDWAALS = 2847.9948 - EELEC = -21231.7098 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59822.9960 - Density = 0.9923 - DV/DL = 68.4224 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 297.57 PRESS = 0.0 - Etot = -15436.5080 EKtot = 3518.4187 EPtot = -18954.9267 - BOND = 21.1845 ANGLE = 15.9019 DIHED = 17.2265 - 1-4 NB = 17.1523 1-4 EEL = -642.6768 VDWAALS = 2847.9948 - EELEC = -21231.7098 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59822.9960 - Density = 0.9935 - DV/DL = 68.4224 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 289.09 - SC_Etot= 6.0321 SC_EKtot= 6.0321 SC_EPtot = 0.0000 - SC_BOND= 1.9499 SC_ANGLE= 3.1766 SC_DIHED = 3.1198 - SC_14NB= 0.1114 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 295.83 PRESS = 0.0 - Etot = -15538.6419 EKtot = 3491.6248 EPtot = -19030.2666 - BOND = 16.3053 ANGLE = 19.4229 DIHED = 15.9749 - 1-4 NB = 15.8629 1-4 EEL = -641.0218 VDWAALS = 2859.0784 - EELEC = -21315.8893 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60022.5992 - Density = 0.9890 - DV/DL = 69.7324 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 295.72 PRESS = 0.0 - Etot = -15533.7940 EKtot = 3496.4727 EPtot = -19030.2666 - BOND = 16.3053 ANGLE = 19.4229 DIHED = 15.9749 - 1-4 NB = 15.8629 1-4 EEL = -641.0218 VDWAALS = 2859.0784 - EELEC = -21315.8893 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60022.5992 - Density = 0.9902 - DV/DL = 69.7324 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 253.18 - SC_Etot= 5.2827 SC_EKtot= 5.2827 SC_EPtot = 0.0000 - SC_BOND= 2.9985 SC_ANGLE= 3.5609 SC_DIHED = 4.3890 - SC_14NB= 0.2922 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 301.88 PRESS = 0.0 - Etot = -15399.0700 EKtot = 3563.0183 EPtot = -18962.0883 - BOND = 25.7721 ANGLE = 24.3806 DIHED = 15.4233 - 1-4 NB = 14.4622 1-4 EEL = -645.2103 VDWAALS = 2745.1106 - EELEC = -21142.0268 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60748.6316 - Density = 0.9771 - DV/DL = 76.8500 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 301.47 PRESS = 0.0 - Etot = -15397.5612 EKtot = 3564.5271 EPtot = -18962.0883 - BOND = 25.7721 ANGLE = 24.3806 DIHED = 15.4233 - 1-4 NB = 14.4622 1-4 EEL = -645.2103 VDWAALS = 2745.1106 - EELEC = -21142.0268 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60748.6316 - Density = 0.9783 - DV/DL = 76.8500 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 163.22 - SC_Etot= 3.4057 SC_EKtot= 3.4057 SC_EPtot = 0.0000 - SC_BOND= 2.0481 SC_ANGLE= 5.5805 SC_DIHED = 2.8688 - SC_14NB= 0.0546 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.18564 - -| TI region 1 - - - NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 300.25 PRESS = 0.0 - Etot = -15463.7417 EKtot = 3543.8406 EPtot = -19007.5823 - BOND = 15.3931 ANGLE = 18.6175 DIHED = 16.4646 - 1-4 NB = 14.6893 1-4 EEL = -639.4274 VDWAALS = 2812.9405 - EELEC = -21246.2600 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60318.7939 - Density = 0.9841 - DV/DL = 74.3638 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 300.05 PRESS = 0.0 - Etot = -15459.8277 EKtot = 3547.7546 EPtot = -19007.5823 - BOND = 15.3931 ANGLE = 18.6175 DIHED = 16.4646 - 1-4 NB = 14.6893 1-4 EEL = -639.4274 VDWAALS = 2812.9405 - EELEC = -21246.2600 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60318.7939 - Density = 0.9853 - DV/DL = 74.3638 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 319.21 - SC_Etot= 6.6604 SC_EKtot= 6.6604 SC_EPtot = 0.0000 - SC_BOND= 2.0686 SC_ANGLE= 3.5530 SC_DIHED = 4.7628 - SC_14NB= 0.1926 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 296.96 PRESS = 0.0 - Etot = -15583.9916 EKtot = 3504.9700 EPtot = -19088.9616 - BOND = 21.9627 ANGLE = 22.8988 DIHED = 15.8343 - 1-4 NB = 14.2357 1-4 EEL = -641.9256 VDWAALS = 2786.4039 - EELEC = -21308.3713 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59989.8772 - Density = 0.9895 - DV/DL = 48.8305 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 296.85 PRESS = 0.0 - Etot = -15579.0858 EKtot = 3509.8757 EPtot = -19088.9616 - BOND = 21.9627 ANGLE = 22.8988 DIHED = 15.8343 - 1-4 NB = 14.2357 1-4 EEL = -641.9256 VDWAALS = 2786.4039 - EELEC = -21308.3713 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59989.8772 - Density = 0.9907 - DV/DL = 48.8305 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 252.27 - SC_Etot= 5.2637 SC_EKtot= 5.2637 SC_EPtot = 0.0000 - SC_BOND= 3.0877 SC_ANGLE= 6.2530 SC_DIHED = 5.9087 - SC_14NB= 0.5787 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 294.88 PRESS = 0.0 - Etot = -15607.4833 EKtot = 3480.3984 EPtot = -19087.8817 - BOND = 21.7275 ANGLE = 17.9782 DIHED = 20.1001 - 1-4 NB = 15.2985 1-4 EEL = -641.4232 VDWAALS = 2907.1463 - EELEC = -21428.7091 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59760.1357 - Density = 0.9933 - DV/DL = 63.6282 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 295.34 PRESS = 0.0 - Etot = -15595.8915 EKtot = 3491.9902 EPtot = -19087.8817 - BOND = 21.7275 ANGLE = 17.9782 DIHED = 20.1001 - 1-4 NB = 15.2985 1-4 EEL = -641.4232 VDWAALS = 2907.1463 - EELEC = -21428.7091 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59760.1357 - Density = 0.9945 - DV/DL = 63.6282 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 587.45 - SC_Etot= 12.2574 SC_EKtot= 12.2574 SC_EPtot = 0.0000 - SC_BOND= 3.0156 SC_ANGLE= 3.5464 SC_DIHED = 3.1581 - SC_14NB= 0.1115 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 299.91 PRESS = 0.0 - Etot = -15479.4658 EKtot = 3539.8479 EPtot = -19019.3137 - BOND = 24.0138 ANGLE = 15.4220 DIHED = 18.8907 - 1-4 NB = 14.9837 1-4 EEL = -644.4120 VDWAALS = 2813.1401 - EELEC = -21261.3520 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59960.0270 - Density = 0.9900 - DV/DL = 59.3942 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 300.37 PRESS = 0.0 - Etot = -15467.7602 EKtot = 3551.5535 EPtot = -19019.3137 - BOND = 24.0138 ANGLE = 15.4220 DIHED = 18.8907 - 1-4 NB = 14.9837 1-4 EEL = -644.4120 VDWAALS = 2813.1401 - EELEC = -21261.3520 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59960.0270 - Density = 0.9912 - DV/DL = 59.3942 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 578.63 - SC_Etot= 12.0734 SC_EKtot= 12.0734 SC_EPtot = 0.0000 - SC_BOND= 2.9960 SC_ANGLE= 1.9347 SC_DIHED = 4.6139 - SC_14NB= 0.3912 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 294.35 PRESS = 0.0 - Etot = -15461.0389 EKtot = 3474.2007 EPtot = -18935.2396 - BOND = 11.9491 ANGLE = 18.5248 DIHED = 9.5385 - 1-4 NB = 15.5704 1-4 EEL = -634.9265 VDWAALS = 2740.9953 - EELEC = -21096.8912 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59791.4492 - Density = 0.9928 - DV/DL = 50.3065 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 294.28 PRESS = 0.0 - Etot = -15455.7122 EKtot = 3479.5273 EPtot = -18935.2396 - BOND = 11.9491 ANGLE = 18.5248 DIHED = 9.5385 - 1-4 NB = 15.5704 1-4 EEL = -634.9265 VDWAALS = 2740.9953 - EELEC = -21096.8912 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59791.4492 - Density = 0.9940 - DV/DL = 50.3065 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 309.75 - SC_Etot= 6.4632 SC_EKtot= 6.4632 SC_EPtot = 0.0000 - SC_BOND= 1.5261 SC_ANGLE= 1.7941 SC_DIHED = 4.0683 - SC_14NB= 0.0372 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 300.65 PRESS = 0.0 - Etot = -15423.0692 EKtot = 3548.5459 EPtot = -18971.6151 - BOND = 20.0827 ANGLE = 18.8532 DIHED = 17.4354 - 1-4 NB = 16.1791 1-4 EEL = -640.7477 VDWAALS = 2677.7923 - EELEC = -21081.2100 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60471.8749 - Density = 0.9816 - DV/DL = 73.1719 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 300.48 PRESS = 0.0 - Etot = -15418.7618 EKtot = 3552.8533 EPtot = -18971.6151 - BOND = 20.0827 ANGLE = 18.8532 DIHED = 17.4354 - 1-4 NB = 16.1791 1-4 EEL = -640.7477 VDWAALS = 2677.7923 - EELEC = -21081.2100 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60471.8749 - Density = 0.9828 - DV/DL = 73.1719 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 223.00 - SC_Etot= 4.6531 SC_EKtot= 4.6531 SC_EPtot = 0.0000 - SC_BOND= 2.7886 SC_ANGLE= 1.5744 SC_DIHED = 4.1243 - SC_14NB= 0.0673 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 294.12 PRESS = 0.0 - Etot = -15488.0711 EKtot = 3471.5024 EPtot = -18959.5736 - BOND = 25.1374 ANGLE = 23.7672 DIHED = 17.3838 - 1-4 NB = 20.1520 1-4 EEL = -651.4413 VDWAALS = 2774.7695 - EELEC = -21169.3422 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60712.0144 - Density = 0.9777 - DV/DL = 66.1764 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 294.04 PRESS = 0.0 - Etot = -15482.9578 EKtot = 3476.6157 EPtot = -18959.5736 - BOND = 25.1374 ANGLE = 23.7672 DIHED = 17.3838 - 1-4 NB = 20.1520 1-4 EEL = -651.4413 VDWAALS = 2774.7695 - EELEC = -21169.3422 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60712.0144 - Density = 0.9789 - DV/DL = 66.1764 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 247.25 - SC_Etot= 5.1591 SC_EKtot= 5.1591 SC_EPtot = 0.0000 - SC_BOND= 1.4112 SC_ANGLE= 1.5096 SC_DIHED = 4.5727 - SC_14NB= 0.3136 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 298.39 PRESS = 0.0 - Etot = -15560.5672 EKtot = 3521.8269 EPtot = -19082.3941 - BOND = 21.5171 ANGLE = 29.0992 DIHED = 19.0708 - 1-4 NB = 14.9217 1-4 EEL = -636.3653 VDWAALS = 2833.9574 - EELEC = -21364.5950 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60782.3712 - Density = 0.9766 - DV/DL = 60.0022 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 298.30 PRESS = 0.0 - Etot = -15555.3475 EKtot = 3527.0466 EPtot = -19082.3941 - BOND = 21.5171 ANGLE = 29.0992 DIHED = 19.0708 - 1-4 NB = 14.9217 1-4 EEL = -636.3653 VDWAALS = 2833.9574 - EELEC = -21364.5950 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60782.3712 - Density = 0.9778 - DV/DL = 60.0022 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 286.92 - SC_Etot= 5.9867 SC_EKtot= 5.9867 SC_EPtot = 0.0000 - SC_BOND= 2.7052 SC_ANGLE= 2.7302 SC_DIHED = 3.0914 - SC_14NB= 0.6653 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 296.47 PRESS = 0.0 - Etot = -15405.4432 EKtot = 3499.2073 EPtot = -18904.6505 - BOND = 17.3118 ANGLE = 24.0954 DIHED = 18.6039 - 1-4 NB = 14.9272 1-4 EEL = -643.8853 VDWAALS = 2821.0779 - EELEC = -21156.7814 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60577.6849 - Density = 0.9799 - DV/DL = 59.6809 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 296.70 PRESS = 0.0 - Etot = -15396.4967 EKtot = 3508.1538 EPtot = -18904.6505 - BOND = 17.3118 ANGLE = 24.0954 DIHED = 18.6039 - 1-4 NB = 14.9272 1-4 EEL = -643.8853 VDWAALS = 2821.0779 - EELEC = -21156.7814 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60577.6849 - Density = 0.9811 - DV/DL = 59.6809 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 435.53 - SC_Etot= 9.0876 SC_EKtot= 9.0876 SC_EPtot = 0.0000 - SC_BOND= 2.2845 SC_ANGLE= 4.7209 SC_DIHED = 4.8393 - SC_14NB= 0.7033 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 301.20 PRESS = 0.0 - Etot = -15406.4165 EKtot = 3555.0435 EPtot = -18961.4600 - BOND = 20.7739 ANGLE = 18.9754 DIHED = 20.7291 - 1-4 NB = 14.9905 1-4 EEL = -635.9855 VDWAALS = 2733.5854 - EELEC = -21134.5289 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60430.7686 - Density = 0.9823 - DV/DL = 69.4192 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 301.48 PRESS = 0.0 - Etot = -15396.7891 EKtot = 3564.6709 EPtot = -18961.4600 - BOND = 20.7739 ANGLE = 18.9754 DIHED = 20.7291 - 1-4 NB = 14.9905 1-4 EEL = -635.9855 VDWAALS = 2733.5854 - EELEC = -21134.5289 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60430.7686 - Density = 0.9835 - DV/DL = 69.4192 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 476.99 - SC_Etot= 9.9527 SC_EKtot= 9.9527 SC_EPtot = 0.0000 - SC_BOND= 2.5741 SC_ANGLE= 6.0680 SC_DIHED = 3.3817 - SC_14NB= 0.4931 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.08638 - -| TI region 1 - - - NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 297.81 PRESS = 0.0 - Etot = -15437.5159 EKtot = 3514.9897 EPtot = -18952.5056 - BOND = 17.4231 ANGLE = 28.7574 DIHED = 18.8890 - 1-4 NB = 14.9371 1-4 EEL = -635.0307 VDWAALS = 2803.9018 - EELEC = -21201.3833 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59794.9103 - Density = 0.9927 - DV/DL = 63.2744 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 297.83 PRESS = 0.0 - Etot = -15431.0105 EKtot = 3521.4951 EPtot = -18952.5056 - BOND = 17.4231 ANGLE = 28.7574 DIHED = 18.8890 - 1-4 NB = 14.9371 1-4 EEL = -635.0307 VDWAALS = 2803.9018 - EELEC = -21201.3833 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59794.9103 - Density = 0.9939 - DV/DL = 63.2744 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 313.65 - SC_Etot= 6.5446 SC_EKtot= 6.5446 SC_EPtot = 0.0000 - SC_BOND= 0.7527 SC_ANGLE= 5.2297 SC_DIHED = 4.6326 - SC_14NB= 0.7962 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 299.06 PRESS = 0.0 - Etot = -15517.1320 EKtot = 3529.7827 EPtot = -19046.9148 - BOND = 19.8395 ANGLE = 31.4280 DIHED = 15.0680 - 1-4 NB = 14.6735 1-4 EEL = -638.6454 VDWAALS = 2836.9352 - EELEC = -21326.2135 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59581.9086 - Density = 0.9963 - DV/DL = 44.5666 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 298.97 PRESS = 0.0 - Etot = -15512.0110 EKtot = 3534.9038 EPtot = -19046.9148 - BOND = 19.8395 ANGLE = 31.4280 DIHED = 15.0680 - 1-4 NB = 14.6735 1-4 EEL = -638.6454 VDWAALS = 2836.9352 - EELEC = -21326.2135 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59581.9086 - Density = 0.9975 - DV/DL = 44.5666 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 268.41 - SC_Etot= 5.6004 SC_EKtot= 5.6004 SC_EPtot = 0.0000 - SC_BOND= 3.0155 SC_ANGLE= 1.6424 SC_DIHED = 3.8916 - SC_14NB= 0.6033 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 304.30 PRESS = 0.0 - Etot = -15537.2816 EKtot = 3591.6484 EPtot = -19128.9301 - BOND = 18.9742 ANGLE = 17.9872 DIHED = 15.7182 - 1-4 NB = 12.4996 1-4 EEL = -637.8927 VDWAALS = 2788.6060 - EELEC = -21344.8225 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59877.2438 - Density = 0.9914 - DV/DL = 76.5338 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 304.23 PRESS = 0.0 - Etot = -15531.8126 EKtot = 3597.1174 EPtot = -19128.9301 - BOND = 18.9742 ANGLE = 17.9872 DIHED = 15.7182 - 1-4 NB = 12.4996 1-4 EEL = -637.8927 VDWAALS = 2788.6060 - EELEC = -21344.8225 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59877.2438 - Density = 0.9926 - DV/DL = 76.5338 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 262.75 - SC_Etot= 5.4825 SC_EKtot= 5.4825 SC_EPtot = 0.0000 - SC_BOND= 5.5441 SC_ANGLE= 1.0711 SC_DIHED = 3.0922 - SC_14NB= 0.1730 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 296.75 PRESS = 0.0 - Etot = -15661.2322 EKtot = 3502.5769 EPtot = -19163.8091 - BOND = 20.2222 ANGLE = 13.5230 DIHED = 19.6917 - 1-4 NB = 14.7377 1-4 EEL = -641.2164 VDWAALS = 2892.2356 - EELEC = -21483.0029 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60095.6746 - Density = 0.9878 - DV/DL = 76.5373 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 296.54 PRESS = 0.0 - Etot = -15657.5958 EKtot = 3506.2134 EPtot = -19163.8091 - BOND = 20.2222 ANGLE = 13.5230 DIHED = 19.6917 - 1-4 NB = 14.7377 1-4 EEL = -641.2164 VDWAALS = 2892.2356 - EELEC = -21483.0029 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60095.6746 - Density = 0.9890 - DV/DL = 76.5373 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 228.51 - SC_Etot= 4.7680 SC_EKtot= 4.7680 SC_EPtot = 0.0000 - SC_BOND= 4.6327 SC_ANGLE= 2.4853 SC_DIHED = 4.8847 - SC_14NB= 0.0179 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 301.45 PRESS = 0.0 - Etot = -15437.2458 EKtot = 3557.9509 EPtot = -18995.1967 - BOND = 20.7745 ANGLE = 24.0387 DIHED = 21.1724 - 1-4 NB = 14.5653 1-4 EEL = -649.4323 VDWAALS = 2749.2859 - EELEC = -21175.6011 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60459.9741 - Density = 0.9818 - DV/DL = 59.2512 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 301.21 PRESS = 0.0 - Etot = -15433.7194 EKtot = 3561.4773 EPtot = -18995.1967 - BOND = 20.7745 ANGLE = 24.0387 DIHED = 21.1724 - 1-4 NB = 14.5653 1-4 EEL = -649.4323 VDWAALS = 2749.2859 - EELEC = -21175.6011 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60459.9741 - Density = 0.9830 - DV/DL = 59.2512 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 232.71 - SC_Etot= 4.8556 SC_EKtot= 4.8556 SC_EPtot = 0.0000 - SC_BOND= 0.4367 SC_ANGLE= 2.3043 SC_DIHED = 3.7866 - SC_14NB= 0.0437 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 296.94 PRESS = 0.0 - Etot = -15566.7396 EKtot = 3504.7812 EPtot = -19071.5208 - BOND = 24.0485 ANGLE = 21.3121 DIHED = 23.2721 - 1-4 NB = 12.9095 1-4 EEL = -640.2734 VDWAALS = 2789.9356 - EELEC = -21302.7252 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60306.9108 - Density = 0.9843 - DV/DL = 59.5042 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 296.77 PRESS = 0.0 - Etot = -15562.5633 EKtot = 3508.9575 EPtot = -19071.5208 - BOND = 24.0485 ANGLE = 21.3121 DIHED = 23.2721 - 1-4 NB = 12.9095 1-4 EEL = -640.2734 VDWAALS = 2789.9356 - EELEC = -21302.7252 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60306.9108 - Density = 0.9855 - DV/DL = 59.5042 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 210.48 - SC_Etot= 4.3919 SC_EKtot= 4.3919 SC_EPtot = 0.0000 - SC_BOND= 1.6395 SC_ANGLE= 2.1495 SC_DIHED = 4.3238 - SC_14NB= 0.2972 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 297.61 PRESS = 0.0 - Etot = -15522.1134 EKtot = 3512.7085 EPtot = -19034.8219 - BOND = 23.3095 ANGLE = 26.2493 DIHED = 17.9675 - 1-4 NB = 12.9487 1-4 EEL = -645.1885 VDWAALS = 2790.2377 - EELEC = -21260.3461 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60214.4489 - Density = 0.9858 - DV/DL = 70.6311 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 297.33 PRESS = 0.0 - Etot = -15519.3072 EKtot = 3515.5146 EPtot = -19034.8219 - BOND = 23.3095 ANGLE = 26.2493 DIHED = 17.9675 - 1-4 NB = 12.9487 1-4 EEL = -645.1885 VDWAALS = 2790.2377 - EELEC = -21260.3461 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60214.4489 - Density = 0.9870 - DV/DL = 70.6311 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 216.41 - SC_Etot= 4.5155 SC_EKtot= 4.5155 SC_EPtot = 0.0000 - SC_BOND= 1.1960 SC_ANGLE= 4.2768 SC_DIHED = 4.0557 - SC_14NB= 0.1882 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 297.22 PRESS = 0.0 - Etot = -15520.0106 EKtot = 3508.0725 EPtot = -19028.0831 - BOND = 19.0574 ANGLE = 17.5755 DIHED = 20.4688 - 1-4 NB = 17.3842 1-4 EEL = -644.7613 VDWAALS = 2778.4700 - EELEC = -21236.2778 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60230.5004 - Density = 0.9855 - DV/DL = 42.6468 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 297.30 PRESS = 0.0 - Etot = -15512.8576 EKtot = 3515.2256 EPtot = -19028.0831 - BOND = 19.0574 ANGLE = 17.5755 DIHED = 20.4688 - 1-4 NB = 17.3842 1-4 EEL = -644.7613 VDWAALS = 2778.4700 - EELEC = -21236.2778 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60230.5004 - Density = 0.9868 - DV/DL = 42.6468 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 387.28 - SC_Etot= 8.0807 SC_EKtot= 8.0807 SC_EPtot = 0.0000 - SC_BOND= 1.9069 SC_ANGLE= 2.0966 SC_DIHED = 3.5584 - SC_14NB= 0.5051 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 295.76 PRESS = 0.0 - Etot = -15558.3260 EKtot = 3490.7832 EPtot = -19049.1092 - BOND = 16.4992 ANGLE = 17.7464 DIHED = 18.0383 - 1-4 NB = 14.7818 1-4 EEL = -641.5124 VDWAALS = 2818.5387 - EELEC = -21293.2013 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60141.6481 - Density = 0.9870 - DV/DL = 71.7514 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 295.77 PRESS = 0.0 - Etot = -15551.9833 EKtot = 3497.1260 EPtot = -19049.1092 - BOND = 16.4992 ANGLE = 17.7464 DIHED = 18.0383 - 1-4 NB = 14.7818 1-4 EEL = -641.5124 VDWAALS = 2818.5387 - EELEC = -21293.2013 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60141.6481 - Density = 0.9882 - DV/DL = 71.7514 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 312.66 - SC_Etot= 6.5239 SC_EKtot= 6.5239 SC_EPtot = 0.0000 - SC_BOND= 2.2725 SC_ANGLE= 3.8967 SC_DIHED = 3.9817 - SC_14NB= 0.3536 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 297.11 PRESS = 0.0 - Etot = -15568.4198 EKtot = 3506.8101 EPtot = -19075.2299 - BOND = 25.8298 ANGLE = 17.4026 DIHED = 16.3380 - 1-4 NB = 15.7284 1-4 EEL = -644.6673 VDWAALS = 2771.5901 - EELEC = -21277.4515 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59827.1600 - Density = 0.9922 - DV/DL = 71.3565 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 297.11 PRESS = 0.0 - Etot = -15562.2665 EKtot = 3512.9634 EPtot = -19075.2299 - BOND = 25.8298 ANGLE = 17.4026 DIHED = 16.3380 - 1-4 NB = 15.7284 1-4 EEL = -644.6673 VDWAALS = 2771.5901 - EELEC = -21277.4515 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59827.1600 - Density = 0.9934 - DV/DL = 71.3565 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 330.91 - SC_Etot= 6.9047 SC_EKtot= 6.9047 SC_EPtot = 0.0000 - SC_BOND= 1.9421 SC_ANGLE= 2.6195 SC_DIHED = 3.7073 - SC_14NB= 0.1477 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.18581 - -| TI region 1 - - - NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 302.30 PRESS = 0.0 - Etot = -15509.4313 EKtot = 3568.0613 EPtot = -19077.4926 - BOND = 22.5408 ANGLE = 20.3995 DIHED = 13.7843 - 1-4 NB = 15.0309 1-4 EEL = -641.9177 VDWAALS = 2753.9908 - EELEC = -21261.3213 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60319.7004 - Density = 0.9841 - DV/DL = 93.1357 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 302.22 PRESS = 0.0 - Etot = -15504.1120 EKtot = 3573.3806 EPtot = -19077.4926 - BOND = 22.5408 ANGLE = 20.3995 DIHED = 13.7843 - 1-4 NB = 15.0309 1-4 EEL = -641.9177 VDWAALS = 2753.9908 - EELEC = -21261.3213 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60319.7004 - Density = 0.9853 - DV/DL = 93.1357 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 272.28 - SC_Etot= 5.6812 SC_EKtot= 5.6812 SC_EPtot = 0.0000 - SC_BOND= 0.9994 SC_ANGLE= 4.3855 SC_DIHED = 3.6563 - SC_14NB= 0.0121 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 299.80 PRESS = 0.0 - Etot = -15506.3204 EKtot = 3538.4712 EPtot = -19044.7916 - BOND = 21.9936 ANGLE = 22.5945 DIHED = 20.1441 - 1-4 NB = 14.9215 1-4 EEL = -642.3609 VDWAALS = 2943.9514 - EELEC = -21426.0358 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60051.3345 - Density = 0.9885 - DV/DL = 53.5231 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 299.65 PRESS = 0.0 - Etot = -15501.7921 EKtot = 3542.9995 EPtot = -19044.7916 - BOND = 21.9936 ANGLE = 22.5945 DIHED = 20.1441 - 1-4 NB = 14.9215 1-4 EEL = -642.3609 VDWAALS = 2943.9514 - EELEC = -21426.0358 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60051.3345 - Density = 0.9897 - DV/DL = 53.5231 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 321.87 - SC_Etot= 6.7161 SC_EKtot= 6.7161 SC_EPtot = 0.0000 - SC_BOND= 1.4442 SC_ANGLE= 3.4211 SC_DIHED = 4.4215 - SC_14NB= 0.1744 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 294.88 PRESS = 0.0 - Etot = -15569.6301 EKtot = 3480.5022 EPtot = -19050.1323 - BOND = 16.8281 ANGLE = 19.4314 DIHED = 14.4936 - 1-4 NB = 15.5249 1-4 EEL = -636.0272 VDWAALS = 2788.4925 - EELEC = -21268.8757 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.2543 - Density = 0.9849 - DV/DL = 58.6403 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 294.69 PRESS = 0.0 - Etot = -15565.8293 EKtot = 3484.3030 EPtot = -19050.1323 - BOND = 16.8281 ANGLE = 19.4314 DIHED = 14.4936 - 1-4 NB = 15.5249 1-4 EEL = -636.0272 VDWAALS = 2788.4925 - EELEC = -21268.8757 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.2543 - Density = 0.9861 - DV/DL = 58.6403 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 226.28 - SC_Etot= 4.7214 SC_EKtot= 4.7214 SC_EPtot = 0.0000 - SC_BOND= 0.8785 SC_ANGLE= 4.2195 SC_DIHED = 3.4478 - SC_14NB= 0.6070 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 291.68 PRESS = 0.0 - Etot = -15631.4828 EKtot = 3442.7080 EPtot = -19074.1908 - BOND = 23.0909 ANGLE = 21.3682 DIHED = 21.6891 - 1-4 NB = 17.5506 1-4 EEL = -648.6208 VDWAALS = 2762.4277 - EELEC = -21271.6965 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60165.0816 - Density = 0.9866 - DV/DL = 85.0344 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 291.63 PRESS = 0.0 - Etot = -15625.9782 EKtot = 3448.2126 EPtot = -19074.1908 - BOND = 23.0909 ANGLE = 21.3682 DIHED = 21.6891 - 1-4 NB = 17.5506 1-4 EEL = -648.6208 VDWAALS = 2762.4277 - EELEC = -21271.6965 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60165.0816 - Density = 0.9878 - DV/DL = 85.0344 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 385.15 - SC_Etot= 8.0364 SC_EKtot= 8.0364 SC_EPtot = 0.0000 - SC_BOND= 1.7528 SC_ANGLE= 3.8097 SC_DIHED = 3.5518 - SC_14NB= 0.0753 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 300.70 PRESS = 0.0 - Etot = -15464.5799 EKtot = 3549.1895 EPtot = -19013.7693 - BOND = 23.7999 ANGLE = 21.3517 DIHED = 23.8425 - 1-4 NB = 15.3818 1-4 EEL = -641.0273 VDWAALS = 2755.5682 - EELEC = -21212.6861 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60508.1581 - Density = 0.9810 - DV/DL = 56.1150 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 300.48 PRESS = 0.0 - Etot = -15460.9573 EKtot = 3552.8120 EPtot = -19013.7693 - BOND = 23.7999 ANGLE = 21.3517 DIHED = 23.8425 - 1-4 NB = 15.3818 1-4 EEL = -641.0273 VDWAALS = 2755.5682 - EELEC = -21212.6861 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60508.1581 - Density = 0.9822 - DV/DL = 56.1150 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 199.71 - SC_Etot= 4.1671 SC_EKtot= 4.1671 SC_EPtot = 0.0000 - SC_BOND= 1.2648 SC_ANGLE= 2.5326 SC_DIHED = 3.2723 - SC_14NB= 0.2120 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 298.68 PRESS = 0.0 - Etot = -15408.0992 EKtot = 3525.2952 EPtot = -18933.3943 - BOND = 26.0347 ANGLE = 19.3519 DIHED = 12.9797 - 1-4 NB = 14.4905 1-4 EEL = -633.6639 VDWAALS = 2814.9566 - EELEC = -21187.5439 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60076.4311 - Density = 0.9881 - DV/DL = 47.9043 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 298.46 PRESS = 0.0 - Etot = -15404.5110 EKtot = 3528.8833 EPtot = -18933.3943 - BOND = 26.0347 ANGLE = 19.3519 DIHED = 12.9797 - 1-4 NB = 14.4905 1-4 EEL = -633.6639 VDWAALS = 2814.9566 - EELEC = -21187.5439 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60076.4311 - Density = 0.9893 - DV/DL = 47.9043 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 252.56 - SC_Etot= 5.2698 SC_EKtot= 5.2698 SC_EPtot = 0.0000 - SC_BOND= 1.4760 SC_ANGLE= 2.7519 SC_DIHED = 4.2813 - SC_14NB= 0.5155 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 300.21 PRESS = 0.0 - Etot = -15372.7141 EKtot = 3543.3926 EPtot = -18916.1067 - BOND = 21.8613 ANGLE = 20.7887 DIHED = 13.9442 - 1-4 NB = 11.9436 1-4 EEL = -634.7659 VDWAALS = 2698.2473 - EELEC = -21048.1258 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60596.3100 - Density = 0.9796 - DV/DL = 56.8781 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 300.01 PRESS = 0.0 - Etot = -15368.9026 EKtot = 3547.2041 EPtot = -18916.1067 - BOND = 21.8613 ANGLE = 20.7887 DIHED = 13.9442 - 1-4 NB = 11.9436 1-4 EEL = -634.7659 VDWAALS = 2698.2473 - EELEC = -21048.1258 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60596.3100 - Density = 0.9808 - DV/DL = 56.8781 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 206.25 - SC_Etot= 4.3036 SC_EKtot= 4.3036 SC_EPtot = 0.0000 - SC_BOND= 2.8066 SC_ANGLE= 6.0808 SC_DIHED = 5.5203 - SC_14NB= 0.3370 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 300.55 PRESS = 0.0 - Etot = -15533.7289 EKtot = 3547.3633 EPtot = -19081.0922 - BOND = 26.8524 ANGLE = 15.7952 DIHED = 20.1865 - 1-4 NB = 12.4603 1-4 EEL = -629.2705 VDWAALS = 2830.9979 - EELEC = -21358.1141 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60168.4306 - Density = 0.9866 - DV/DL = 64.8968 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 300.35 PRESS = 0.0 - Etot = -15529.8134 EKtot = 3551.2788 EPtot = -19081.0922 - BOND = 26.8524 ANGLE = 15.7952 DIHED = 20.1865 - 1-4 NB = 12.4603 1-4 EEL = -629.2705 VDWAALS = 2830.9979 - EELEC = -21358.1141 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60168.4306 - Density = 0.9878 - DV/DL = 64.8968 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 206.48 - SC_Etot= 4.3083 SC_EKtot= 4.3083 SC_EPtot = 0.0000 - SC_BOND= 5.3802 SC_ANGLE= 2.7109 SC_DIHED = 3.4097 - SC_14NB= 0.2490 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 294.30 PRESS = 0.0 - Etot = -15463.6834 EKtot = 3473.6143 EPtot = -18937.2977 - BOND = 18.5619 ANGLE = 26.6171 DIHED = 13.9943 - 1-4 NB = 13.4199 1-4 EEL = -632.3457 VDWAALS = 2813.8653 - EELEC = -21191.4106 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59977.9855 - Density = 0.9897 - DV/DL = 70.9536 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 294.02 PRESS = 0.0 - Etot = -15460.8783 EKtot = 3476.4194 EPtot = -18937.2977 - BOND = 18.5619 ANGLE = 26.6171 DIHED = 13.9943 - 1-4 NB = 13.4199 1-4 EEL = -632.3457 VDWAALS = 2813.8653 - EELEC = -21191.4106 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59977.9855 - Density = 0.9909 - DV/DL = 70.9536 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 194.25 - SC_Etot= 4.0531 SC_EKtot= 4.0531 SC_EPtot = 0.0000 - SC_BOND= 1.2261 SC_ANGLE= 2.8855 SC_DIHED = 3.1947 - SC_14NB= 0.6852 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 296.49 PRESS = 0.0 - Etot = -15426.4163 EKtot = 3499.4309 EPtot = -18925.8472 - BOND = 16.7485 ANGLE = 24.6786 DIHED = 16.4604 - 1-4 NB = 14.4568 1-4 EEL = -634.4149 VDWAALS = 2779.0566 - EELEC = -21142.8332 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60275.9417 - Density = 0.9848 - DV/DL = 80.6427 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 296.71 PRESS = 0.0 - Etot = -15417.5723 EKtot = 3508.2749 EPtot = -18925.8472 - BOND = 16.7485 ANGLE = 24.6786 DIHED = 16.4604 - 1-4 NB = 14.4568 1-4 EEL = -634.4149 VDWAALS = 2779.0566 - EELEC = -21142.8332 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60275.9417 - Density = 0.9860 - DV/DL = 80.6427 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 479.85 - SC_Etot= 10.0122 SC_EKtot= 10.0122 SC_EPtot = 0.0000 - SC_BOND= 5.9715 SC_ANGLE= 2.8412 SC_DIHED = 3.7421 - SC_14NB= 0.2166 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.15068 -wrapping first mol.: 0.00000 0.00000 34.15068 - -| TI region 1 - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 299.35 PRESS = 0.0 - Etot = -15424.1567 EKtot = 3533.1804 EPtot = -18957.3371 - BOND = 18.5942 ANGLE = 29.4080 DIHED = 20.9024 - 1-4 NB = 15.8056 1-4 EEL = -642.9284 VDWAALS = 2808.8459 - EELEC = -21207.9646 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60133.9091 - Density = 0.9871 - DV/DL = 45.3474 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 298.96 PRESS = 0.0 - Etot = -15422.4606 EKtot = 3534.8765 EPtot = -18957.3371 - BOND = 18.5942 ANGLE = 29.4080 DIHED = 20.9024 - 1-4 NB = 15.8056 1-4 EEL = -642.9284 VDWAALS = 2808.8459 - EELEC = -21207.9646 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60133.9091 - Density = 0.9883 - DV/DL = 45.3474 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 140.84 - SC_Etot= 2.9388 SC_EKtot= 2.9388 SC_EPtot = 0.0000 - SC_BOND= 4.1071 SC_ANGLE= 2.7886 SC_DIHED = 5.6655 - SC_14NB= 0.7101 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 298.63 PRESS = 0.0 - Etot = -15494.1067 EKtot = 3524.7553 EPtot = -19018.8620 - BOND = 21.9660 ANGLE = 20.4083 DIHED = 17.1059 - 1-4 NB = 14.8766 1-4 EEL = -640.3371 VDWAALS = 2782.0870 - EELEC = -21234.9686 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60130.2309 - Density = 0.9872 - DV/DL = 65.7911 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.76 PRESS = 0.0 - Etot = 74.3372 EKtot = 44.3211 EPtot = 63.3159 - BOND = 3.9147 ANGLE = 3.5371 DIHED = 3.5805 - 1-4 NB = 1.4608 1-4 EEL = 4.4513 VDWAALS = 67.9114 - EELEC = 106.8506 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 341.8742 - Density = 0.0056 - DV/DL = 12.9739 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 298.58 PRESS = 0.0 - Etot = -15488.5400 EKtot = 3530.3220 EPtot = -19018.8620 - BOND = 21.9660 ANGLE = 20.4083 DIHED = 17.1059 - 1-4 NB = 14.8766 1-4 EEL = -640.3371 VDWAALS = 2782.0870 - EELEC = -21234.9686 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60130.2309 - Density = 0.9884 - DV/DL = 65.7911 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 303.62 - SC_Etot= 16.2451 SC_EKtot= 6.3351 SC_EPtot = 9.9099 - SC_BOND= 2.8653 SC_ANGLE= 2.9857 SC_DIHED = 3.8982 - SC_14NB= 0.2612 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.76 PRESS = 0.0 - Etot = 74.5832 EKtot = 44.4461 EPtot = 63.3159 - BOND = 3.9147 ANGLE = 3.5371 DIHED = 3.5805 - 1-4 NB = 1.4608 1-4 EEL = 4.4513 VDWAALS = 67.9114 - EELEC = 106.8506 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 341.8742 - Density = 0.0056 - DV/DL = 12.9739 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 99.04 - SC_Etot= 3.4348 SC_EKtot= 2.0665 SC_EPtot = 2.5921 - SC_BOND= 1.6053 SC_ANGLE= 1.3479 SC_DIHED = 0.8996 - SC_14NB= 0.2195 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.76 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 65.1382 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3355 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 65.1382 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 304.41 PRESS = 0.0 - Etot = -15508.8609 EKtot = 3592.9211 EPtot = -19101.7820 - BOND = 18.0923 ANGLE = 24.5124 DIHED = 21.3958 - 1-4 NB = 15.0792 1-4 EEL = -643.6012 VDWAALS = 2758.4060 - EELEC = -21295.6664 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59851.0280 - Density = 0.9918 - DV/DL = 57.4218 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 304.59 PRESS = 0.0 - Etot = -15500.3643 EKtot = 3601.4177 EPtot = -19101.7820 - BOND = 18.0923 ANGLE = 24.5124 DIHED = 21.3958 - 1-4 NB = 15.0792 1-4 EEL = -643.6012 VDWAALS = 2758.4060 - EELEC = -21295.6664 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59851.0280 - Density = 0.9930 - DV/DL = 57.4218 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 425.38 - SC_Etot= 8.8757 SC_EKtot= 8.8757 SC_EPtot = 0.0000 - SC_BOND= 2.2058 SC_ANGLE= 3.3326 SC_DIHED = 6.3980 - SC_14NB= 0.2755 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 301.93 PRESS = 0.0 - Etot = -15341.4282 EKtot = 3563.7085 EPtot = -18905.1367 - BOND = 18.3044 ANGLE = 18.7233 DIHED = 17.1694 - 1-4 NB = 15.2520 1-4 EEL = -642.6285 VDWAALS = 2813.9086 - EELEC = -21145.8659 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60067.9426 - Density = 0.9882 - DV/DL = 82.0055 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 301.60 PRESS = 0.0 - Etot = -15339.1030 EKtot = 3566.0337 EPtot = -18905.1367 - BOND = 18.3044 ANGLE = 18.7233 DIHED = 17.1694 - 1-4 NB = 15.2520 1-4 EEL = -642.6285 VDWAALS = 2813.9086 - EELEC = -21145.8659 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60067.9426 - Density = 0.9894 - DV/DL = 82.0055 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 120.16 - SC_Etot= 2.5072 SC_EKtot= 2.5072 SC_EPtot = 0.0000 - SC_BOND= 2.3240 SC_ANGLE= 2.4123 SC_DIHED = 4.6578 - SC_14NB= 0.0808 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 298.83 PRESS = 0.0 - Etot = -15442.2053 EKtot = 3527.0815 EPtot = -18969.2868 - BOND = 22.8222 ANGLE = 20.6941 DIHED = 18.6954 - 1-4 NB = 14.6060 1-4 EEL = -641.0535 VDWAALS = 2708.1315 - EELEC = -21113.1825 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59636.1357 - Density = 0.9954 - DV/DL = 60.3749 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 298.89 PRESS = 0.0 - Etot = -15435.3181 EKtot = 3533.9688 EPtot = -18969.2868 - BOND = 22.8222 ANGLE = 20.6941 DIHED = 18.6954 - 1-4 NB = 14.6060 1-4 EEL = -641.0535 VDWAALS = 2708.1315 - EELEC = -21113.1825 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59636.1357 - Density = 0.9966 - DV/DL = 60.3749 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 408.99 - SC_Etot= 8.5338 SC_EKtot= 8.5338 SC_EPtot = 0.0000 - SC_BOND= 6.6775 SC_ANGLE= 3.3429 SC_DIHED = 5.5130 - SC_14NB= 0.2594 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 294.30 PRESS = 0.0 - Etot = -15515.1222 EKtot = 3473.6165 EPtot = -18988.7386 - BOND = 20.0808 ANGLE = 23.9863 DIHED = 19.8430 - 1-4 NB = 13.8600 1-4 EEL = -639.7636 VDWAALS = 2900.1890 - EELEC = -21326.9340 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59578.1457 - Density = 0.9963 - DV/DL = 72.9516 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 294.32 PRESS = 0.0 - Etot = -15508.7213 EKtot = 3480.0173 EPtot = -18988.7386 - BOND = 20.0808 ANGLE = 23.9863 DIHED = 19.8430 - 1-4 NB = 13.8600 1-4 EEL = -639.7636 VDWAALS = 2900.1890 - EELEC = -21326.9340 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59578.1457 - Density = 0.9976 - DV/DL = 72.9516 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 325.42 - SC_Etot= 6.7900 SC_EKtot= 6.7900 SC_EPtot = 0.0000 - SC_BOND= 3.5008 SC_ANGLE= 4.3630 SC_DIHED = 5.7399 - SC_14NB= 0.4981 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 301.43 PRESS = 0.0 - Etot = -15498.5432 EKtot = 3557.7769 EPtot = -19056.3200 - BOND = 20.9618 ANGLE = 18.8202 DIHED = 15.4467 - 1-4 NB = 14.8035 1-4 EEL = -641.9701 VDWAALS = 2754.1146 - EELEC = -21238.4968 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59570.8443 - Density = 0.9965 - DV/DL = 83.6299 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 301.55 PRESS = 0.0 - Etot = -15490.8022 EKtot = 3565.5178 EPtot = -19056.3200 - BOND = 20.9618 ANGLE = 18.8202 DIHED = 15.4467 - 1-4 NB = 14.8035 1-4 EEL = -641.9701 VDWAALS = 2754.1146 - EELEC = -21238.4968 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59570.8443 - Density = 0.9977 - DV/DL = 83.6299 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 422.20 - SC_Etot= 8.8095 SC_EKtot= 8.8095 SC_EPtot = 0.0000 - SC_BOND= 1.4838 SC_ANGLE= 2.7772 SC_DIHED = 3.6198 - SC_14NB= -0.1355 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 293.63 PRESS = 0.0 - Etot = -15548.0277 EKtot = 3465.6895 EPtot = -19013.7171 - BOND = 19.3565 ANGLE = 20.6415 DIHED = 13.7969 - 1-4 NB = 15.1061 1-4 EEL = -634.7482 VDWAALS = 2730.1865 - EELEC = -21178.0564 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59652.8144 - Density = 0.9951 - DV/DL = 73.8349 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 293.63 PRESS = 0.0 - Etot = -15541.9256 EKtot = 3471.7915 EPtot = -19013.7171 - BOND = 19.3565 ANGLE = 20.6415 DIHED = 13.7969 - 1-4 NB = 15.1061 1-4 EEL = -634.7482 VDWAALS = 2730.1865 - EELEC = -21178.0564 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59652.8144 - Density = 0.9963 - DV/DL = 73.8349 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 326.79 - SC_Etot= 6.8187 SC_EKtot= 6.8187 SC_EPtot = 0.0000 - SC_BOND= 1.8631 SC_ANGLE= 3.3371 SC_DIHED = 4.7448 - SC_14NB= 0.3698 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 295.31 PRESS = 0.0 - Etot = -15597.6294 EKtot = 3485.4766 EPtot = -19083.1059 - BOND = 30.0839 ANGLE = 20.3215 DIHED = 18.3749 - 1-4 NB = 14.7576 1-4 EEL = -637.5840 VDWAALS = 2771.3444 - EELEC = -21300.4043 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59492.2313 - Density = 0.9978 - DV/DL = 69.9788 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 295.32 PRESS = 0.0 - Etot = -15591.2924 EKtot = 3491.8135 EPtot = -19083.1059 - BOND = 30.0839 ANGLE = 20.3215 DIHED = 18.3749 - 1-4 NB = 14.7576 1-4 EEL = -637.5840 VDWAALS = 2771.3444 - EELEC = -21300.4043 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59492.2313 - Density = 0.9990 - DV/DL = 69.9788 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 359.52 - SC_Etot= 7.5015 SC_EKtot= 7.5015 SC_EPtot = 0.0000 - SC_BOND= 2.0727 SC_ANGLE= 2.9917 SC_DIHED = 3.1905 - SC_14NB= 0.2890 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 302.10 PRESS = 0.0 - Etot = -15518.8447 EKtot = 3565.6912 EPtot = -19084.5358 - BOND = 18.5609 ANGLE = 19.7337 DIHED = 14.1962 - 1-4 NB = 16.2657 1-4 EEL = -636.1496 VDWAALS = 2724.6224 - EELEC = -21241.7652 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59336.8119 - Density = 1.0004 - DV/DL = 93.8795 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 302.27 PRESS = 0.0 - Etot = -15510.5993 EKtot = 3573.9365 EPtot = -19084.5358 - BOND = 18.5609 ANGLE = 19.7337 DIHED = 14.1962 - 1-4 NB = 16.2657 1-4 EEL = -636.1496 VDWAALS = 2724.6224 - EELEC = -21241.7652 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59336.8119 - Density = 1.0016 - DV/DL = 93.8795 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 434.71 - SC_Etot= 9.0704 SC_EKtot= 9.0704 SC_EPtot = 0.0000 - SC_BOND= 3.2627 SC_ANGLE= 2.4268 SC_DIHED = 3.5201 - SC_14NB= 0.1327 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 306.73 PRESS = 0.0 - Etot = -15397.7626 EKtot = 3620.3323 EPtot = -19018.0949 - BOND = 25.9944 ANGLE = 21.0391 DIHED = 18.4566 - 1-4 NB = 13.8183 1-4 EEL = -642.1552 VDWAALS = 2820.4909 - EELEC = -21275.7389 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59212.8727 - Density = 1.0025 - DV/DL = 65.8815 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 306.64 PRESS = 0.0 - Etot = -15392.4875 EKtot = 3625.6074 EPtot = -19018.0949 - BOND = 25.9944 ANGLE = 21.0391 DIHED = 18.4566 - 1-4 NB = 13.8183 1-4 EEL = -642.1552 VDWAALS = 2820.4909 - EELEC = -21275.7389 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59212.8727 - Density = 1.0037 - DV/DL = 65.8815 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 287.40 - SC_Etot= 5.9967 SC_EKtot= 5.9967 SC_EPtot = 0.0000 - SC_BOND= 4.1652 SC_ANGLE= 1.9980 SC_DIHED = 5.3673 - SC_14NB= -0.0637 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.04291 - -| TI region 1 - - - NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 304.97 PRESS = 0.0 - Etot = -15380.5813 EKtot = 3599.4800 EPtot = -18980.0613 - BOND = 22.7972 ANGLE = 19.2224 DIHED = 19.7773 - 1-4 NB = 15.5541 1-4 EEL = -641.4349 VDWAALS = 2747.6778 - EELEC = -21163.6553 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59566.4328 - Density = 0.9965 - DV/DL = 39.9287 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 304.70 PRESS = 0.0 - Etot = -15377.4065 EKtot = 3602.6548 EPtot = -18980.0613 - BOND = 22.7972 ANGLE = 19.2224 DIHED = 19.7773 - 1-4 NB = 15.5541 1-4 EEL = -641.4349 VDWAALS = 2747.6778 - EELEC = -21163.6553 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59566.4328 - Density = 0.9978 - DV/DL = 39.9287 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 198.52 - SC_Etot= 4.1421 SC_EKtot= 4.1421 SC_EPtot = 0.0000 - SC_BOND= 1.0246 SC_ANGLE= 3.6800 SC_DIHED = 3.6046 - SC_14NB= 0.5089 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 294.61 PRESS = 0.0 - Etot = -15575.9587 EKtot = 3477.2190 EPtot = -19053.1777 - BOND = 18.0098 ANGLE = 14.8366 DIHED = 13.9871 - 1-4 NB = 15.1763 1-4 EEL = -643.0783 VDWAALS = 2749.8869 - EELEC = -21221.9962 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59803.9258 - Density = 0.9926 - DV/DL = 68.0077 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 294.76 PRESS = 0.0 - Etot = -15567.9514 EKtot = 3485.2263 EPtot = -19053.1777 - BOND = 18.0098 ANGLE = 14.8366 DIHED = 13.9871 - 1-4 NB = 15.1763 1-4 EEL = -643.0783 VDWAALS = 2749.8869 - EELEC = -21221.9962 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59803.9258 - Density = 0.9938 - DV/DL = 68.0077 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 420.71 - SC_Etot= 8.7782 SC_EKtot= 8.7782 SC_EPtot = 0.0000 - SC_BOND= 2.5729 SC_ANGLE= 3.3034 SC_DIHED = 3.0350 - SC_14NB= 0.5550 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 295.66 PRESS = 0.0 - Etot = -15509.4998 EKtot = 3489.6348 EPtot = -18999.1346 - BOND = 22.7960 ANGLE = 16.4649 DIHED = 15.5304 - 1-4 NB = 17.0416 1-4 EEL = -642.4512 VDWAALS = 2771.3548 - EELEC = -21199.8711 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60611.9376 - Density = 0.9793 - DV/DL = 72.3521 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 295.71 PRESS = 0.0 - Etot = -15502.7083 EKtot = 3496.4263 EPtot = -18999.1346 - BOND = 22.7960 ANGLE = 16.4649 DIHED = 15.5304 - 1-4 NB = 17.0416 1-4 EEL = -642.4512 VDWAALS = 2771.3548 - EELEC = -21199.8711 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60611.9376 - Density = 0.9805 - DV/DL = 72.3521 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 393.06 - SC_Etot= 8.2013 SC_EKtot= 8.2013 SC_EPtot = 0.0000 - SC_BOND= 3.7829 SC_ANGLE= 3.2610 SC_DIHED = 3.4881 - SC_14NB= 0.4457 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 292.85 PRESS = 0.0 - Etot = -15501.4117 EKtot = 3456.4741 EPtot = -18957.8858 - BOND = 25.5879 ANGLE = 24.2125 DIHED = 11.2548 - 1-4 NB = 14.9588 1-4 EEL = -640.9074 VDWAALS = 2630.7136 - EELEC = -21023.7060 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60899.0348 - Density = 0.9747 - DV/DL = 78.4891 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 292.69 PRESS = 0.0 - Etot = -15497.1499 EKtot = 3460.7358 EPtot = -18957.8858 - BOND = 25.5879 ANGLE = 24.2125 DIHED = 11.2548 - 1-4 NB = 14.9588 1-4 EEL = -640.9074 VDWAALS = 2630.7136 - EELEC = -21023.7060 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60899.0348 - Density = 0.9759 - DV/DL = 78.4891 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 216.45 - SC_Etot= 4.5164 SC_EKtot= 4.5164 SC_EPtot = 0.0000 - SC_BOND= 2.7015 SC_ANGLE= 1.4091 SC_DIHED = 3.2380 - SC_14NB= 0.2736 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 294.93 PRESS = 0.0 - Etot = -15443.8298 EKtot = 3481.0649 EPtot = -18924.8947 - BOND = 29.9381 ANGLE = 21.8149 DIHED = 12.3991 - 1-4 NB = 13.4437 1-4 EEL = -639.8277 VDWAALS = 2806.4272 - EELEC = -21169.0900 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60545.4128 - Density = 0.9804 - DV/DL = 47.4550 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 294.98 PRESS = 0.0 - Etot = -15437.1438 EKtot = 3487.7510 EPtot = -18924.8947 - BOND = 29.9381 ANGLE = 21.8149 DIHED = 12.3991 - 1-4 NB = 13.4437 1-4 EEL = -639.8277 VDWAALS = 2806.4272 - EELEC = -21169.0900 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60545.4128 - Density = 0.9816 - DV/DL = 47.4550 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 355.34 - SC_Etot= 7.4144 SC_EKtot= 7.4144 SC_EPtot = 0.0000 - SC_BOND= 4.6098 SC_ANGLE= 5.5310 SC_DIHED = 3.5974 - SC_14NB= 0.5635 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 299.58 PRESS = 0.0 - Etot = -15378.5174 EKtot = 3535.8630 EPtot = -18914.3805 - BOND = 24.2738 ANGLE = 24.9986 DIHED = 16.1165 - 1-4 NB = 16.1805 1-4 EEL = -641.5572 VDWAALS = 2786.9383 - EELEC = -21141.3310 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60124.8475 - Density = 0.9873 - DV/DL = 51.5183 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 299.97 PRESS = 0.0 - Etot = -15367.6510 EKtot = 3546.7295 EPtot = -18914.3805 - BOND = 24.2738 ANGLE = 24.9986 DIHED = 16.1165 - 1-4 NB = 16.1805 1-4 EEL = -641.5572 VDWAALS = 2786.9383 - EELEC = -21141.3310 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60124.8475 - Density = 0.9885 - DV/DL = 51.5183 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 569.65 - SC_Etot= 11.8860 SC_EKtot= 11.8860 SC_EPtot = 0.0000 - SC_BOND= 0.5822 SC_ANGLE= 3.1843 SC_DIHED = 4.2149 - SC_14NB= 0.1938 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 295.16 PRESS = 0.0 - Etot = -15693.8527 EKtot = 3483.7908 EPtot = -19177.6435 - BOND = 24.8133 ANGLE = 23.5255 DIHED = 16.2297 - 1-4 NB = 12.7958 1-4 EEL = -632.3558 VDWAALS = 2831.3493 - EELEC = -21454.0012 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59946.0363 - Density = 0.9902 - DV/DL = 55.0068 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 294.93 PRESS = 0.0 - Etot = -15690.4558 EKtot = 3487.1877 EPtot = -19177.6435 - BOND = 24.8133 ANGLE = 23.5255 DIHED = 16.2297 - 1-4 NB = 12.7958 1-4 EEL = -632.3558 VDWAALS = 2831.3493 - EELEC = -21454.0012 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59946.0363 - Density = 0.9914 - DV/DL = 55.0068 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 214.68 - SC_Etot= 4.4793 SC_EKtot= 4.4793 SC_EPtot = 0.0000 - SC_BOND= 4.1483 SC_ANGLE= 2.9486 SC_DIHED = 3.2117 - SC_14NB= 0.4028 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 297.62 PRESS = 0.0 - Etot = -15611.0633 EKtot = 3512.8428 EPtot = -19123.9060 - BOND = 28.5231 ANGLE = 19.6228 DIHED = 16.7315 - 1-4 NB = 14.5204 1-4 EEL = -642.6107 VDWAALS = 2897.0327 - EELEC = -21457.7260 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59619.4440 - Density = 0.9956 - DV/DL = 87.7567 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 297.75 PRESS = 0.0 - Etot = -15603.3811 EKtot = 3520.5249 EPtot = -19123.9060 - BOND = 28.5231 ANGLE = 19.6228 DIHED = 16.7315 - 1-4 NB = 14.5204 1-4 EEL = -642.6107 VDWAALS = 2897.0327 - EELEC = -21457.7260 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59619.4440 - Density = 0.9969 - DV/DL = 87.7567 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 374.44 - SC_Etot= 7.8129 SC_EKtot= 7.8129 SC_EPtot = 0.0000 - SC_BOND= 1.2932 SC_ANGLE= 5.5170 SC_DIHED = 3.5536 - SC_14NB= 0.4374 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 306.32 PRESS = 0.0 - Etot = -15590.7115 EKtot = 3615.5200 EPtot = -19206.2315 - BOND = 20.5675 ANGLE = 22.4846 DIHED = 13.6843 - 1-4 NB = 15.5392 1-4 EEL = -636.3372 VDWAALS = 2919.4222 - EELEC = -21561.5922 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59398.9493 - Density = 0.9993 - DV/DL = 48.6000 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 306.93 PRESS = 0.0 - Etot = -15577.1734 EKtot = 3629.0581 EPtot = -19206.2315 - BOND = 20.5675 ANGLE = 22.4846 DIHED = 13.6843 - 1-4 NB = 15.5392 1-4 EEL = -636.3372 VDWAALS = 2919.4222 - EELEC = -21561.5922 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59398.9493 - Density = 1.0006 - DV/DL = 48.6000 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 682.19 - SC_Etot= 14.2343 SC_EKtot= 14.2343 SC_EPtot = 0.0000 - SC_BOND= 0.8134 SC_ANGLE= 1.5662 SC_DIHED = 2.7311 - SC_14NB= 0.1748 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 294.17 PRESS = 0.0 - Etot = -15607.5362 EKtot = 3472.0544 EPtot = -19079.5906 - BOND = 22.0153 ANGLE = 17.8660 DIHED = 18.7294 - 1-4 NB = 14.0256 1-4 EEL = -644.3500 VDWAALS = 2798.2606 - EELEC = -21306.1375 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59067.5360 - Density = 1.0049 - DV/DL = 50.6009 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 293.98 PRESS = 0.0 - Etot = -15603.5977 EKtot = 3475.9929 EPtot = -19079.5906 - BOND = 22.0153 ANGLE = 17.8660 DIHED = 18.7294 - 1-4 NB = 14.0256 1-4 EEL = -644.3500 VDWAALS = 2798.2606 - EELEC = -21306.1375 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59067.5360 - Density = 1.0062 - DV/DL = 50.6009 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 284.08 - SC_Etot= 5.9274 SC_EKtot= 5.9274 SC_EPtot = 0.0000 - SC_BOND= 2.6674 SC_ANGLE= 2.3541 SC_DIHED = 2.8602 - SC_14NB= 0.7026 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 33.98951 - -| TI region 1 - - - NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 300.92 PRESS = 0.0 - Etot = -15522.3966 EKtot = 3551.6792 EPtot = -19074.0758 - BOND = 18.0585 ANGLE = 20.3143 DIHED = 21.2669 - 1-4 NB = 14.8001 1-4 EEL = -647.2993 VDWAALS = 2757.5116 - EELEC = -21258.7279 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59286.5380 - Density = 1.0012 - DV/DL = 46.9089 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 301.13 PRESS = 0.0 - Etot = -15513.5372 EKtot = 3560.5386 EPtot = -19074.0758 - BOND = 18.0585 ANGLE = 20.3143 DIHED = 21.2669 - 1-4 NB = 14.8001 1-4 EEL = -647.2993 VDWAALS = 2757.5116 - EELEC = -21258.7279 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59286.5380 - Density = 1.0025 - DV/DL = 46.9089 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 455.77 - SC_Etot= 9.5099 SC_EKtot= 9.5099 SC_EPtot = 0.0000 - SC_BOND= 1.2199 SC_ANGLE= 3.1743 SC_DIHED = 3.3913 - SC_14NB= 0.0281 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 301.42 PRESS = 0.0 - Etot = -15503.1359 EKtot = 3557.6521 EPtot = -19060.7880 - BOND = 19.3621 ANGLE = 20.8896 DIHED = 20.1653 - 1-4 NB = 13.3502 1-4 EEL = -646.4640 VDWAALS = 2794.1568 - EELEC = -21282.2480 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58959.9258 - Density = 1.0068 - DV/DL = 66.6078 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 301.36 PRESS = 0.0 - Etot = -15497.6291 EKtot = 3563.1589 EPtot = -19060.7880 - BOND = 19.3621 ANGLE = 20.8896 DIHED = 20.1653 - 1-4 NB = 13.3502 1-4 EEL = -646.4640 VDWAALS = 2794.1568 - EELEC = -21282.2480 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58959.9258 - Density = 1.0080 - DV/DL = 66.6078 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 323.20 - SC_Etot= 6.7436 SC_EKtot= 6.7436 SC_EPtot = 0.0000 - SC_BOND= 1.5256 SC_ANGLE= 2.1528 SC_DIHED = 4.8593 - SC_14NB= 0.0790 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 300.06 PRESS = 0.0 - Etot = -15612.3868 EKtot = 3541.5735 EPtot = -19153.9603 - BOND = 19.1573 ANGLE = 16.2875 DIHED = 14.9705 - 1-4 NB = 14.5047 1-4 EEL = -637.9343 VDWAALS = 2801.3467 - EELEC = -21382.2927 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59822.4584 - Density = 0.9923 - DV/DL = 47.3543 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 300.03 PRESS = 0.0 - Etot = -15606.4708 EKtot = 3547.4895 EPtot = -19153.9603 - BOND = 19.1573 ANGLE = 16.2875 DIHED = 14.9705 - 1-4 NB = 14.5047 1-4 EEL = -637.9343 VDWAALS = 2801.3467 - EELEC = -21382.2927 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59822.4584 - Density = 0.9935 - DV/DL = 47.3543 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 306.59 - SC_Etot= 6.3973 SC_EKtot= 6.3973 SC_EPtot = 0.0000 - SC_BOND= 0.9950 SC_ANGLE= 4.3576 SC_DIHED = 3.2743 - SC_14NB= 0.1873 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 304.63 PRESS = 0.0 - Etot = -15452.8060 EKtot = 3595.5208 EPtot = -19048.3268 - BOND = 27.3224 ANGLE = 17.7683 DIHED = 19.3518 - 1-4 NB = 16.6268 1-4 EEL = -644.9801 VDWAALS = 2734.3930 - EELEC = -21218.8091 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59848.3791 - Density = 0.9918 - DV/DL = 61.2639 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 304.78 PRESS = 0.0 - Etot = -15444.6669 EKtot = 3603.6599 EPtot = -19048.3268 - BOND = 27.3224 ANGLE = 17.7683 DIHED = 19.3518 - 1-4 NB = 16.6268 1-4 EEL = -644.9801 VDWAALS = 2734.3930 - EELEC = -21218.8091 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59848.3791 - Density = 0.9931 - DV/DL = 61.2639 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 401.35 - SC_Etot= 8.3743 SC_EKtot= 8.3743 SC_EPtot = 0.0000 - SC_BOND= 3.5240 SC_ANGLE= 2.0594 SC_DIHED = 4.2550 - SC_14NB= 0.4729 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 297.16 PRESS = 0.0 - Etot = -15460.3155 EKtot = 3507.4089 EPtot = -18967.7245 - BOND = 20.7988 ANGLE = 24.5921 DIHED = 14.2917 - 1-4 NB = 15.9507 1-4 EEL = -641.1792 VDWAALS = 2748.1465 - EELEC = -21150.3251 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60044.9847 - Density = 0.9886 - DV/DL = 43.8536 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 297.14 PRESS = 0.0 - Etot = -15454.3534 EKtot = 3513.3711 EPtot = -18967.7245 - BOND = 20.7988 ANGLE = 24.5921 DIHED = 14.2917 - 1-4 NB = 15.9507 1-4 EEL = -641.1792 VDWAALS = 2748.1465 - EELEC = -21150.3251 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60044.9847 - Density = 0.9898 - DV/DL = 43.8536 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 310.07 - SC_Etot= 6.4698 SC_EKtot= 6.4698 SC_EPtot = 0.0000 - SC_BOND= 2.0014 SC_ANGLE= 2.2388 SC_DIHED = 4.3102 - SC_14NB= 0.0593 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 293.41 PRESS = 0.0 - Etot = -15504.9272 EKtot = 3463.1025 EPtot = -18968.0297 - BOND = 23.2685 ANGLE = 19.6068 DIHED = 16.2642 - 1-4 NB = 12.9426 1-4 EEL = -639.2691 VDWAALS = 2868.4039 - EELEC = -21269.2466 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60400.9786 - Density = 0.9828 - DV/DL = 54.5683 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 293.14 PRESS = 0.0 - Etot = -15502.0224 EKtot = 3466.0073 EPtot = -18968.0297 - BOND = 23.2685 ANGLE = 19.6068 DIHED = 16.2642 - 1-4 NB = 12.9426 1-4 EEL = -639.2691 VDWAALS = 2868.4039 - EELEC = -21269.2466 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60400.9786 - Density = 0.9840 - DV/DL = 54.5683 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 180.54 - SC_Etot= 3.7670 SC_EKtot= 3.7670 SC_EPtot = 0.0000 - SC_BOND= 2.4355 SC_ANGLE= 1.7501 SC_DIHED = 3.3504 - SC_14NB= 0.2736 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 296.43 PRESS = 0.0 - Etot = -15544.6108 EKtot = 3498.7842 EPtot = -19043.3950 - BOND = 23.2820 ANGLE = 20.9270 DIHED = 14.8486 - 1-4 NB = 14.8413 1-4 EEL = -642.1547 VDWAALS = 2865.0507 - EELEC = -21340.1899 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60445.3515 - Density = 0.9820 - DV/DL = 55.8396 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 296.30 PRESS = 0.0 - Etot = -15539.9795 EKtot = 3503.4155 EPtot = -19043.3950 - BOND = 23.2820 ANGLE = 20.9270 DIHED = 14.8486 - 1-4 NB = 14.8413 1-4 EEL = -642.1547 VDWAALS = 2865.0507 - EELEC = -21340.1899 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60445.3515 - Density = 0.9832 - DV/DL = 55.8396 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 250.76 - SC_Etot= 5.2322 SC_EKtot= 5.2322 SC_EPtot = 0.0000 - SC_BOND= 0.6601 SC_ANGLE= 4.1656 SC_DIHED = 3.7368 - SC_14NB= 0.4313 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 298.43 PRESS = 0.0 - Etot = -15506.7497 EKtot = 3522.3694 EPtot = -19029.1190 - BOND = 33.3640 ANGLE = 23.1160 DIHED = 13.2027 - 1-4 NB = 15.3234 1-4 EEL = -640.0635 VDWAALS = 2842.5164 - EELEC = -21316.5780 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60279.9277 - Density = 0.9847 - DV/DL = 66.7343 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 298.33 PRESS = 0.0 - Etot = -15501.7404 EKtot = 3527.3787 EPtot = -19029.1190 - BOND = 33.3640 ANGLE = 23.1160 DIHED = 13.2027 - 1-4 NB = 15.3234 1-4 EEL = -640.0635 VDWAALS = 2842.5164 - EELEC = -21316.5780 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60279.9277 - Density = 0.9859 - DV/DL = 66.7343 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 259.01 - SC_Etot= 5.4044 SC_EKtot= 5.4044 SC_EPtot = 0.0000 - SC_BOND= 1.6573 SC_ANGLE= 3.3348 SC_DIHED = 3.8685 - SC_14NB= 0.1214 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 302.55 PRESS = 0.0 - Etot = -15487.9043 EKtot = 3571.0186 EPtot = -19058.9229 - BOND = 19.1197 ANGLE = 21.7098 DIHED = 15.1561 - 1-4 NB = 16.3265 1-4 EEL = -646.3624 VDWAALS = 2745.0548 - EELEC = -21229.9275 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60140.1814 - Density = 0.9870 - DV/DL = 61.3702 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 302.35 PRESS = 0.0 - Etot = -15484.0503 EKtot = 3574.8726 EPtot = -19058.9229 - BOND = 19.1197 ANGLE = 21.7098 DIHED = 15.1561 - 1-4 NB = 16.3265 1-4 EEL = -646.3624 VDWAALS = 2745.0548 - EELEC = -21229.9275 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60140.1814 - Density = 0.9882 - DV/DL = 61.3702 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 207.54 - SC_Etot= 4.3304 SC_EKtot= 4.3304 SC_EPtot = 0.0000 - SC_BOND= 2.8030 SC_ANGLE= 6.0120 SC_DIHED = 3.5518 - SC_14NB= 1.2828 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 302.48 PRESS = 0.0 - Etot = -15430.3880 EKtot = 3570.0977 EPtot = -19000.4857 - BOND = 17.0328 ANGLE = 24.3476 DIHED = 16.1669 - 1-4 NB = 15.2977 1-4 EEL = -644.8339 VDWAALS = 2828.5937 - EELEC = -21257.0905 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60412.4442 - Density = 0.9826 - DV/DL = 66.3958 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 302.83 PRESS = 0.0 - Etot = -15419.9261 EKtot = 3580.5596 EPtot = -19000.4857 - BOND = 17.0328 ANGLE = 24.3476 DIHED = 16.1669 - 1-4 NB = 15.2977 1-4 EEL = -644.8339 VDWAALS = 2828.5937 - EELEC = -21257.0905 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60412.4442 - Density = 0.9838 - DV/DL = 66.3958 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 505.07 - SC_Etot= 10.5385 SC_EKtot= 10.5385 SC_EPtot = 0.0000 - SC_BOND= 1.8934 SC_ANGLE= 4.3704 SC_DIHED = 3.1213 - SC_14NB= 0.3866 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.16201 - -| TI region 1 - - - NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 301.84 PRESS = 0.0 - Etot = -15444.8532 EKtot = 3562.5718 EPtot = -19007.4250 - BOND = 29.8646 ANGLE = 22.4649 DIHED = 16.6169 - 1-4 NB = 14.8984 1-4 EEL = -641.3071 VDWAALS = 2826.6001 - EELEC = -21276.5629 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60193.7712 - Density = 0.9861 - DV/DL = 59.1664 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 301.90 PRESS = 0.0 - Etot = -15437.7692 EKtot = 3569.6558 EPtot = -19007.4250 - BOND = 29.8646 ANGLE = 22.4649 DIHED = 16.6169 - 1-4 NB = 14.8984 1-4 EEL = -641.3071 VDWAALS = 2826.6001 - EELEC = -21276.5629 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60193.7712 - Density = 0.9874 - DV/DL = 59.1664 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 378.07 - SC_Etot= 7.8886 SC_EKtot= 7.8886 SC_EPtot = 0.0000 - SC_BOND= 2.7572 SC_ANGLE= 4.3576 SC_DIHED = 2.6646 - SC_14NB= 0.8787 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 297.92 PRESS = 0.0 - Etot = -15434.9146 EKtot = 3516.3127 EPtot = -18951.2273 - BOND = 21.0277 ANGLE = 20.1295 DIHED = 17.5012 - 1-4 NB = 15.9337 1-4 EEL = -650.1280 VDWAALS = 2744.2095 - EELEC = -21119.9009 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60046.8302 - Density = 0.9886 - DV/DL = 60.9069 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 297.76 PRESS = 0.0 - Etot = -15430.5613 EKtot = 3520.6660 EPtot = -18951.2273 - BOND = 21.0277 ANGLE = 20.1295 DIHED = 17.5012 - 1-4 NB = 15.9337 1-4 EEL = -650.1280 VDWAALS = 2744.2095 - EELEC = -21119.9009 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60046.8302 - Density = 0.9898 - DV/DL = 60.9069 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 242.70 - SC_Etot= 5.0641 SC_EKtot= 5.0641 SC_EPtot = 0.0000 - SC_BOND= 5.0640 SC_ANGLE= 3.5610 SC_DIHED = 3.8250 - SC_14NB= 0.4667 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 303.82 PRESS = 0.0 - Etot = -15488.7972 EKtot = 3586.0059 EPtot = -19074.8031 - BOND = 20.9534 ANGLE = 23.1745 DIHED = 15.4204 - 1-4 NB = 16.2499 1-4 EEL = -640.2693 VDWAALS = 2767.1379 - EELEC = -21277.4699 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59571.6004 - Density = 0.9964 - DV/DL = 80.9327 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 303.66 PRESS = 0.0 - Etot = -15484.3746 EKtot = 3590.4285 EPtot = -19074.8031 - BOND = 20.9534 ANGLE = 23.1745 DIHED = 15.4204 - 1-4 NB = 16.2499 1-4 EEL = -640.2693 VDWAALS = 2767.1379 - EELEC = -21277.4699 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59571.6004 - Density = 0.9977 - DV/DL = 80.9327 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 248.78 - SC_Etot= 5.1908 SC_EKtot= 5.1908 SC_EPtot = 0.0000 - SC_BOND= 2.4571 SC_ANGLE= 1.4702 SC_DIHED = 3.5996 - SC_14NB= 0.0751 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 294.35 PRESS = 0.0 - Etot = -15703.5465 EKtot = 3474.1992 EPtot = -19177.7457 - BOND = 27.1008 ANGLE = 21.2159 DIHED = 15.4729 - 1-4 NB = 13.6823 1-4 EEL = -645.9193 VDWAALS = 2784.0134 - EELEC = -21393.3117 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59628.1739 - Density = 0.9955 - DV/DL = 88.2532 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 294.46 PRESS = 0.0 - Etot = -15696.0831 EKtot = 3481.6626 EPtot = -19177.7457 - BOND = 27.1008 ANGLE = 21.2159 DIHED = 15.4729 - 1-4 NB = 13.6823 1-4 EEL = -645.9193 VDWAALS = 2784.0134 - EELEC = -21393.3117 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59628.1739 - Density = 0.9967 - DV/DL = 88.2532 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 367.19 - SC_Etot= 7.6617 SC_EKtot= 7.6617 SC_EPtot = 0.0000 - SC_BOND= 0.7747 SC_ANGLE= 1.1506 SC_DIHED = 3.4194 - SC_14NB= 0.1177 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 297.32 PRESS = 0.0 - Etot = -15678.9412 EKtot = 3509.2065 EPtot = -19188.1477 - BOND = 24.8252 ANGLE = 22.8348 DIHED = 13.2636 - 1-4 NB = 13.3110 1-4 EEL = -637.2460 VDWAALS = 2747.5445 - EELEC = -21372.6809 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59682.5651 - Density = 0.9946 - DV/DL = 65.5445 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 296.99 PRESS = 0.0 - Etot = -15676.6028 EKtot = 3511.5449 EPtot = -19188.1477 - BOND = 24.8252 ANGLE = 22.8348 DIHED = 13.2636 - 1-4 NB = 13.3110 1-4 EEL = -637.2460 VDWAALS = 2747.5445 - EELEC = -21372.6809 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59682.5651 - Density = 0.9958 - DV/DL = 65.5445 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 137.70 - SC_Etot= 2.8732 SC_EKtot= 2.8732 SC_EPtot = 0.0000 - SC_BOND= 3.1440 SC_ANGLE= 3.0731 SC_DIHED = 2.7918 - SC_14NB= 0.4399 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 299.21 PRESS = 0.0 - Etot = -15578.4510 EKtot = 3531.5203 EPtot = -19109.9712 - BOND = 25.8299 ANGLE = 22.9188 DIHED = 12.9794 - 1-4 NB = 15.7002 1-4 EEL = -644.7263 VDWAALS = 2799.6853 - EELEC = -21342.3585 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59780.6598 - Density = 0.9930 - DV/DL = 106.3383 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 299.03 PRESS = 0.0 - Etot = -15574.2600 EKtot = 3535.7112 EPtot = -19109.9712 - BOND = 25.8299 ANGLE = 22.9188 DIHED = 12.9794 - 1-4 NB = 15.7002 1-4 EEL = -644.7263 VDWAALS = 2799.6853 - EELEC = -21342.3585 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59780.6598 - Density = 0.9942 - DV/DL = 106.3383 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 295.66 - SC_Etot= 6.1690 SC_EKtot= 6.1690 SC_EPtot = 0.0000 - SC_BOND= 1.1036 SC_ANGLE= 1.5421 SC_DIHED = 4.6314 - SC_14NB= 0.0836 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 298.29 PRESS = 0.0 - Etot = -15472.1025 EKtot = 3520.6885 EPtot = -18992.7910 - BOND = 18.7817 ANGLE = 17.1785 DIHED = 16.5864 - 1-4 NB = 11.9891 1-4 EEL = -634.2731 VDWAALS = 2737.2249 - EELEC = -21160.2784 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59790.0886 - Density = 0.9928 - DV/DL = 41.4326 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 298.33 PRESS = 0.0 - Etot = -15465.3569 EKtot = 3527.4341 EPtot = -18992.7910 - BOND = 18.7817 ANGLE = 17.1785 DIHED = 16.5864 - 1-4 NB = 11.9891 1-4 EEL = -634.2731 VDWAALS = 2737.2249 - EELEC = -21160.2784 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59790.0886 - Density = 0.9940 - DV/DL = 41.4326 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 372.55 - SC_Etot= 7.7734 SC_EKtot= 7.7734 SC_EPtot = 0.0000 - SC_BOND= 2.1462 SC_ANGLE= 1.9137 SC_DIHED = 4.7713 - SC_14NB= 0.0291 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 299.95 PRESS = 0.0 - Etot = -15368.5663 EKtot = 3540.2734 EPtot = -18908.8397 - BOND = 23.9884 ANGLE = 23.4377 DIHED = 16.9551 - 1-4 NB = 12.9159 1-4 EEL = -643.8440 VDWAALS = 2641.9546 - EELEC = -20984.2474 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60586.9493 - Density = 0.9797 - DV/DL = 77.6515 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 299.95 PRESS = 0.0 - Etot = -15362.2987 EKtot = 3546.5410 EPtot = -18908.8397 - BOND = 23.9884 ANGLE = 23.4377 DIHED = 16.9551 - 1-4 NB = 12.9159 1-4 EEL = -643.8440 VDWAALS = 2641.9546 - EELEC = -20984.2474 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60586.9493 - Density = 0.9810 - DV/DL = 77.6515 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 306.07 - SC_Etot= 6.3863 SC_EKtot= 6.3863 SC_EPtot = 0.0000 - SC_BOND= 3.5476 SC_ANGLE= 2.3530 SC_DIHED = 3.7855 - SC_14NB= 0.2798 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 296.86 PRESS = 0.0 - Etot = -15487.9169 EKtot = 3503.8416 EPtot = -18991.7585 - BOND = 23.5809 ANGLE = 20.7504 DIHED = 14.1452 - 1-4 NB = 17.7076 1-4 EEL = -644.6381 VDWAALS = 2738.8584 - EELEC = -21162.1628 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60186.6326 - Density = 0.9863 - DV/DL = 84.0608 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 296.59 PRESS = 0.0 - Etot = -15484.8911 EKtot = 3506.8674 EPtot = -18991.7585 - BOND = 23.5809 ANGLE = 20.7504 DIHED = 14.1452 - 1-4 NB = 17.7076 1-4 EEL = -644.6381 VDWAALS = 2738.8584 - EELEC = -21162.1628 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60186.6326 - Density = 0.9875 - DV/DL = 84.0608 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 182.48 - SC_Etot= 3.8075 SC_EKtot= 3.8075 SC_EPtot = 0.0000 - SC_BOND= 1.3145 SC_ANGLE= 1.9725 SC_DIHED = 2.9924 - SC_14NB= 0.1292 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 295.77 PRESS = 0.0 - Etot = -15539.9328 EKtot = 3490.9849 EPtot = -19030.9176 - BOND = 19.3810 ANGLE = 22.2704 DIHED = 20.3060 - 1-4 NB = 14.9608 1-4 EEL = -641.6593 VDWAALS = 2842.0239 - EELEC = -21308.2004 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60206.0727 - Density = 0.9859 - DV/DL = 79.8554 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 295.92 PRESS = 0.0 - Etot = -15531.9875 EKtot = 3498.9302 EPtot = -19030.9176 - BOND = 19.3810 ANGLE = 22.2704 DIHED = 20.3060 - 1-4 NB = 14.9608 1-4 EEL = -641.6593 VDWAALS = 2842.0239 - EELEC = -21308.2004 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60206.0727 - Density = 0.9872 - DV/DL = 79.8554 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 407.70 - SC_Etot= 8.5070 SC_EKtot= 8.5070 SC_EPtot = 0.0000 - SC_BOND= 2.3037 SC_ANGLE= 5.1010 SC_DIHED = 3.5113 - SC_14NB= 0.2036 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.17128 - -| TI region 1 - - - NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 300.45 PRESS = 0.0 - Etot = -15365.7436 EKtot = 3546.1533 EPtot = -18911.8969 - BOND = 17.0794 ANGLE = 20.6695 DIHED = 10.5728 - 1-4 NB = 13.2230 1-4 EEL = -634.7809 VDWAALS = 2747.5804 - EELEC = -21086.2412 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60242.8017 - Density = 0.9853 - DV/DL = 69.0086 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 300.09 PRESS = 0.0 - Etot = -15363.6591 EKtot = 3548.2378 EPtot = -18911.8969 - BOND = 17.0794 ANGLE = 20.6695 DIHED = 10.5728 - 1-4 NB = 13.2230 1-4 EEL = -634.7809 VDWAALS = 2747.5804 - EELEC = -21086.2412 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60242.8017 - Density = 0.9866 - DV/DL = 69.0086 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 187.10 - SC_Etot= 3.9039 SC_EKtot= 3.9039 SC_EPtot = 0.0000 - SC_BOND= 4.9000 SC_ANGLE= 3.6659 SC_DIHED = 5.0770 - SC_14NB= 0.1354 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 298.66 PRESS = 0.0 - Etot = -15545.7507 EKtot = 3525.0564 EPtot = -19070.8071 - BOND = 26.4405 ANGLE = 13.9008 DIHED = 20.1098 - 1-4 NB = 19.0492 1-4 EEL = -648.8139 VDWAALS = 2738.4212 - EELEC = -21239.9148 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60375.9497 - Density = 0.9832 - DV/DL = 64.4930 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 298.39 PRESS = 0.0 - Etot = -15542.7229 EKtot = 3528.0842 EPtot = -19070.8071 - BOND = 26.4405 ANGLE = 13.9008 DIHED = 20.1098 - 1-4 NB = 19.0492 1-4 EEL = -648.8139 VDWAALS = 2738.4212 - EELEC = -21239.9148 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60375.9497 - Density = 0.9844 - DV/DL = 64.4930 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 194.60 - SC_Etot= 4.0603 SC_EKtot= 4.0603 SC_EPtot = 0.0000 - SC_BOND= 2.3674 SC_ANGLE= 3.8136 SC_DIHED = 5.8788 - SC_14NB= 0.4920 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 297.87 PRESS = 0.0 - Etot = -15423.9028 EKtot = 3515.7788 EPtot = -18939.6816 - BOND = 22.5944 ANGLE = 18.2210 DIHED = 18.7942 - 1-4 NB = 14.4672 1-4 EEL = -641.4160 VDWAALS = 2657.8115 - EELEC = -21030.1538 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60838.7596 - Density = 0.9757 - DV/DL = 49.7570 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 297.75 PRESS = 0.0 - Etot = -15419.1362 EKtot = 3520.5454 EPtot = -18939.6816 - BOND = 22.5944 ANGLE = 18.2210 DIHED = 18.7942 - 1-4 NB = 14.4672 1-4 EEL = -641.4160 VDWAALS = 2657.8115 - EELEC = -21030.1538 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60838.7596 - Density = 0.9769 - DV/DL = 49.7570 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 240.89 - SC_Etot= 5.0262 SC_EKtot= 5.0262 SC_EPtot = 0.0000 - SC_BOND= 3.1197 SC_ANGLE= 5.8661 SC_DIHED = 4.1377 - SC_14NB= -0.0405 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 292.86 PRESS = 0.0 - Etot = -15495.3740 EKtot = 3456.5676 EPtot = -18951.9417 - BOND = 24.6100 ANGLE = 24.3220 DIHED = 12.0370 - 1-4 NB = 14.5614 1-4 EEL = -641.2535 VDWAALS = 2847.4143 - EELEC = -21233.6329 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60314.9886 - Density = 0.9842 - DV/DL = 78.3168 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 292.63 PRESS = 0.0 - Etot = -15491.9414 EKtot = 3460.0002 EPtot = -18951.9417 - BOND = 24.6100 ANGLE = 24.3220 DIHED = 12.0370 - 1-4 NB = 14.5614 1-4 EEL = -641.2535 VDWAALS = 2847.4143 - EELEC = -21233.6329 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60314.9886 - Density = 0.9854 - DV/DL = 78.3168 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 242.56 - SC_Etot= 5.0611 SC_EKtot= 5.0611 SC_EPtot = 0.0000 - SC_BOND= 1.4417 SC_ANGLE= 2.6293 SC_DIHED = 3.6220 - SC_14NB= 0.0237 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 297.54 PRESS = 0.0 - Etot = -15461.8445 EKtot = 3511.7871 EPtot = -18973.6316 - BOND = 24.6151 ANGLE = 24.0620 DIHED = 19.5366 - 1-4 NB = 13.3187 1-4 EEL = -641.7313 VDWAALS = 2754.2068 - EELEC = -21167.6395 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59886.5770 - Density = 0.9912 - DV/DL = 54.7713 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 297.47 PRESS = 0.0 - Etot = -15456.3869 EKtot = 3517.2446 EPtot = -18973.6316 - BOND = 24.6151 ANGLE = 24.0620 DIHED = 19.5366 - 1-4 NB = 13.3187 1-4 EEL = -641.7313 VDWAALS = 2754.2068 - EELEC = -21167.6395 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59886.5770 - Density = 0.9924 - DV/DL = 54.7713 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 274.94 - SC_Etot= 5.7367 SC_EKtot= 5.7367 SC_EPtot = 0.0000 - SC_BOND= 0.4231 SC_ANGLE= 1.5231 SC_DIHED = 3.0219 - SC_14NB= 0.2879 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 289.27 PRESS = 0.0 - Etot = -15623.3131 EKtot = 3414.2527 EPtot = -19037.5658 - BOND = 22.7345 ANGLE = 23.6031 DIHED = 17.6039 - 1-4 NB = 14.6703 1-4 EEL = -644.9446 VDWAALS = 2838.5102 - EELEC = -21309.7433 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59954.9616 - Density = 0.9901 - DV/DL = 56.5164 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 289.23 PRESS = 0.0 - Etot = -15617.8180 EKtot = 3419.7478 EPtot = -19037.5658 - BOND = 22.7345 ANGLE = 23.6031 DIHED = 17.6039 - 1-4 NB = 14.6703 1-4 EEL = -644.9446 VDWAALS = 2838.5102 - EELEC = -21309.7433 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59954.9616 - Density = 0.9913 - DV/DL = 56.5164 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 330.78 - SC_Etot= 6.9018 SC_EKtot= 6.9018 SC_EPtot = 0.0000 - SC_BOND= 1.7395 SC_ANGLE= 4.8117 SC_DIHED = 3.5762 - SC_14NB= 0.7721 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 297.90 PRESS = 0.0 - Etot = -15569.0587 EKtot = 3516.0386 EPtot = -19085.0973 - BOND = 22.3422 ANGLE = 18.7750 DIHED = 24.2989 - 1-4 NB = 14.1380 1-4 EEL = -635.5653 VDWAALS = 2884.0716 - EELEC = -21413.1576 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60270.1988 - Density = 0.9849 - DV/DL = 80.8088 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 297.82 PRESS = 0.0 - Etot = -15563.7218 EKtot = 3521.3755 EPtot = -19085.0973 - BOND = 22.3422 ANGLE = 18.7750 DIHED = 24.2989 - 1-4 NB = 14.1380 1-4 EEL = -635.5653 VDWAALS = 2884.0716 - EELEC = -21413.1576 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60270.1988 - Density = 0.9861 - DV/DL = 80.8088 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 285.03 - SC_Etot= 5.9472 SC_EKtot= 5.9472 SC_EPtot = 0.0000 - SC_BOND= 1.9720 SC_ANGLE= 2.9943 SC_DIHED = 4.7473 - SC_14NB= 0.1849 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 297.73 PRESS = 0.0 - Etot = -15479.5216 EKtot = 3514.0891 EPtot = -18993.6107 - BOND = 23.1322 ANGLE = 17.4856 DIHED = 18.5421 - 1-4 NB = 14.2390 1-4 EEL = -636.0023 VDWAALS = 2737.5509 - EELEC = -21168.5582 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60208.4704 - Density = 0.9859 - DV/DL = 39.1864 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 297.82 PRESS = 0.0 - Etot = -15472.2535 EKtot = 3521.3572 EPtot = -18993.6107 - BOND = 23.1322 ANGLE = 17.4856 DIHED = 18.5421 - 1-4 NB = 14.2390 1-4 EEL = -636.0023 VDWAALS = 2737.5509 - EELEC = -21168.5582 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60208.4704 - Density = 0.9871 - DV/DL = 39.1864 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 382.62 - SC_Etot= 7.9835 SC_EKtot= 7.9835 SC_EPtot = 0.0000 - SC_BOND= 4.1621 SC_ANGLE= 6.9961 SC_DIHED = 3.0314 - SC_14NB= 0.3605 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 298.13 PRESS = 0.0 - Etot = -15480.1963 EKtot = 3518.8577 EPtot = -18999.0539 - BOND = 25.7767 ANGLE = 24.0398 DIHED = 17.1206 - 1-4 NB = 14.9734 1-4 EEL = -640.8138 VDWAALS = 2894.7819 - EELEC = -21334.9326 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60442.4156 - Density = 0.9821 - DV/DL = 74.8758 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 298.03 PRESS = 0.0 - Etot = -15475.2251 EKtot = 3523.8289 EPtot = -18999.0539 - BOND = 25.7767 ANGLE = 24.0398 DIHED = 17.1206 - 1-4 NB = 14.9734 1-4 EEL = -640.8138 VDWAALS = 2894.7819 - EELEC = -21334.9326 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60442.4156 - Density = 0.9833 - DV/DL = 74.8758 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 251.00 - SC_Etot= 5.2373 SC_EKtot= 5.2373 SC_EPtot = 0.0000 - SC_BOND= 5.3984 SC_ANGLE= 3.3906 SC_DIHED = 5.8321 - SC_14NB= 0.2706 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 302.17 PRESS = 0.0 - Etot = -15385.2587 EKtot = 3566.4922 EPtot = -18951.7509 - BOND = 25.2662 ANGLE = 17.5929 DIHED = 14.7652 - 1-4 NB = 16.6554 1-4 EEL = -641.8356 VDWAALS = 2816.1718 - EELEC = -21200.3669 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60214.9749 - Density = 0.9858 - DV/DL = 71.2738 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 302.06 PRESS = 0.0 - Etot = -15380.2573 EKtot = 3571.4937 EPtot = -18951.7509 - BOND = 25.2662 ANGLE = 17.5929 DIHED = 14.7652 - 1-4 NB = 16.6554 1-4 EEL = -641.8356 VDWAALS = 2816.1718 - EELEC = -21200.3669 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60214.9749 - Density = 0.9870 - DV/DL = 71.2738 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 259.76 - SC_Etot= 5.4201 SC_EKtot= 5.4201 SC_EPtot = 0.0000 - SC_BOND= 3.3028 SC_ANGLE= 2.4519 SC_DIHED = 3.2322 - SC_14NB= 0.1696 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.16670 -wrapping first mol.: 0.00000 0.00000 34.16670 - -| TI region 1 - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 292.52 PRESS = 0.0 - Etot = -15609.0023 EKtot = 3452.6321 EPtot = -19061.6344 - BOND = 19.9708 ANGLE = 19.8217 DIHED = 12.7646 - 1-4 NB = 15.0174 1-4 EEL = -648.9523 VDWAALS = 2811.6545 - EELEC = -21291.9112 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60218.5621 - Density = 0.9857 - DV/DL = 84.1582 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 292.53 PRESS = 0.0 - Etot = -15602.7684 EKtot = 3458.8660 EPtot = -19061.6344 - BOND = 19.9708 ANGLE = 19.8217 DIHED = 12.7646 - 1-4 NB = 15.0174 1-4 EEL = -648.9523 VDWAALS = 2811.6545 - EELEC = -21291.9112 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60218.5621 - Density = 0.9870 - DV/DL = 84.1582 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 351.59 - SC_Etot= 7.3360 SC_EKtot= 7.3360 SC_EPtot = 0.0000 - SC_BOND= 2.2778 SC_ANGLE= 2.4227 SC_DIHED = 3.2366 - SC_14NB= 0.4114 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 298.44 PRESS = 0.0 - Etot = -15509.2462 EKtot = 3522.4969 EPtot = -19031.7431 - BOND = 21.8474 ANGLE = 20.6211 DIHED = 16.2806 - 1-4 NB = 14.8904 1-4 EEL = -640.2925 VDWAALS = 2787.9323 - EELEC = -21253.0223 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.3184 - Density = 0.9904 - DV/DL = 65.7050 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.86 PRESS = 0.0 - Etot = 85.4285 EKtot = 45.5090 EPtot = 72.4411 - BOND = 3.8563 ANGLE = 3.7613 DIHED = 3.4758 - 1-4 NB = 1.4101 1-4 EEL = 4.3918 VDWAALS = 67.4551 - EELEC = 113.5125 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 429.9421 - Density = 0.0071 - DV/DL = 13.0588 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 298.40 PRESS = 0.0 - Etot = -15503.4716 EKtot = 3528.2715 EPtot = -19031.7431 - BOND = 21.8474 ANGLE = 20.6211 DIHED = 16.2806 - 1-4 NB = 14.8904 1-4 EEL = -640.2925 VDWAALS = 2787.9323 - EELEC = -21253.0223 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.3184 - Density = 0.9917 - DV/DL = 65.7050 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 313.49 - SC_Etot= 16.6374 SC_EKtot= 6.5411 SC_EPtot = 10.0963 - SC_BOND= 2.8646 SC_ANGLE= 3.1343 SC_DIHED = 3.9327 - SC_14NB= 0.2677 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.85 PRESS = 0.0 - Etot = 85.3878 EKtot = 45.5220 EPtot = 72.4411 - BOND = 3.8563 ANGLE = 3.7613 DIHED = 3.4758 - 1-4 NB = 1.4101 1-4 EEL = 4.3918 VDWAALS = 67.4551 - EELEC = 113.5125 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 429.9421 - Density = 0.0071 - DV/DL = 13.0588 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 95.89 - SC_Etot= 3.1862 SC_EKtot= 2.0008 SC_EPtot = 2.5038 - SC_BOND= 1.5714 SC_ANGLE= 1.3882 SC_DIHED = 0.9185 - SC_14NB= 0.2331 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.85 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 65.0485 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3366 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 65.0485 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 201000 TIME(PS) = 422.000 TEMP(K) = 294.99 PRESS = 0.0 - Etot = -15470.1503 EKtot = 3481.7070 EPtot = -18951.8573 - BOND = 20.0757 ANGLE = 16.5598 DIHED = 16.1099 - 1-4 NB = 15.7331 1-4 EEL = -643.5023 VDWAALS = 2862.3330 - EELEC = -21239.1665 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60000.6405 - Density = 0.9893 - DV/DL = 66.8289 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 201000 TIME(PS) = 422.000 TEMP(K) = 295.12 PRESS = 0.0 - Etot = -15462.4184 EKtot = 3489.4390 EPtot = -18951.8573 - BOND = 20.0757 ANGLE = 16.5598 DIHED = 16.1099 - 1-4 NB = 15.7331 1-4 EEL = -643.5023 VDWAALS = 2862.3330 - EELEC = -21239.1665 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60000.6405 - Density = 0.9905 - DV/DL = 66.8289 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 399.75 - SC_Etot= 8.3411 SC_EKtot= 8.3411 SC_EPtot = 0.0000 - SC_BOND= 3.7856 SC_ANGLE= 1.4486 SC_DIHED = 3.1172 - SC_14NB= 0.0036 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 202000 TIME(PS) = 424.000 TEMP(K) = 295.85 PRESS = 0.0 - Etot = -15573.0272 EKtot = 3491.8572 EPtot = -19064.8844 - BOND = 22.0965 ANGLE = 17.9599 DIHED = 22.3585 - 1-4 NB = 15.0366 1-4 EEL = -640.0214 VDWAALS = 2724.8866 - EELEC = -21227.2010 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60165.7966 - Density = 0.9866 - DV/DL = 82.9285 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 202000 TIME(PS) = 424.000 TEMP(K) = 295.60 PRESS = 0.0 - Etot = -15569.7811 EKtot = 3495.1033 EPtot = -19064.8844 - BOND = 22.0965 ANGLE = 17.9599 DIHED = 22.3585 - 1-4 NB = 15.0366 1-4 EEL = -640.0214 VDWAALS = 2724.8866 - EELEC = -21227.2010 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60165.7966 - Density = 0.9878 - DV/DL = 82.9285 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 202.61 - SC_Etot= 4.2275 SC_EKtot= 4.2275 SC_EPtot = 0.0000 - SC_BOND= 6.1558 SC_ANGLE= 2.9884 SC_DIHED = 3.1880 - SC_14NB= 0.2461 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 203000 TIME(PS) = 426.000 TEMP(K) = 298.26 PRESS = 0.0 - Etot = -15436.0759 EKtot = 3520.2903 EPtot = -18956.3662 - BOND = 27.6347 ANGLE = 17.2817 DIHED = 14.5306 - 1-4 NB = 15.6276 1-4 EEL = -648.5793 VDWAALS = 2732.3390 - EELEC = -21115.2005 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59956.9166 - Density = 0.9900 - DV/DL = 66.4961 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 203000 TIME(PS) = 426.000 TEMP(K) = 298.00 PRESS = 0.0 - Etot = -15432.9274 EKtot = 3523.4387 EPtot = -18956.3662 - BOND = 27.6347 ANGLE = 17.2817 DIHED = 14.5306 - 1-4 NB = 15.6276 1-4 EEL = -648.5793 VDWAALS = 2732.3390 - EELEC = -21115.2005 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59956.9166 - Density = 0.9913 - DV/DL = 66.4961 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 173.95 - SC_Etot= 3.6295 SC_EKtot= 3.6295 SC_EPtot = 0.0000 - SC_BOND= 6.3450 SC_ANGLE= 2.5914 SC_DIHED = 3.7652 - SC_14NB= -0.1076 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 204000 TIME(PS) = 428.000 TEMP(K) = 294.89 PRESS = 0.0 - Etot = -15543.4776 EKtot = 3480.5732 EPtot = -19024.0508 - BOND = 22.3546 ANGLE = 22.9647 DIHED = 22.1958 - 1-4 NB = 14.6857 1-4 EEL = -642.1846 VDWAALS = 2812.2446 - EELEC = -21276.3116 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59531.4314 - Density = 0.9971 - DV/DL = 52.2645 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 204000 TIME(PS) = 428.000 TEMP(K) = 294.49 PRESS = 0.0 - Etot = -15542.0576 EKtot = 3481.9932 EPtot = -19024.0508 - BOND = 22.3546 ANGLE = 22.9647 DIHED = 22.1958 - 1-4 NB = 14.6857 1-4 EEL = -642.1846 VDWAALS = 2812.2446 - EELEC = -21276.3116 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59531.4314 - Density = 0.9983 - DV/DL = 52.2645 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 130.72 - SC_Etot= 2.7276 SC_EKtot= 2.7276 SC_EPtot = 0.0000 - SC_BOND= 2.4416 SC_ANGLE= 1.6835 SC_DIHED = 3.6007 - SC_14NB= 0.0872 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 205000 TIME(PS) = 430.000 TEMP(K) = 299.03 PRESS = 0.0 - Etot = -15540.2759 EKtot = 3529.4536 EPtot = -19069.7295 - BOND = 22.6521 ANGLE = 19.4779 DIHED = 18.3867 - 1-4 NB = 16.4067 1-4 EEL = -645.4036 VDWAALS = 2838.1201 - EELEC = -21339.3694 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.5877 - Density = 0.9849 - DV/DL = 51.4665 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 205000 TIME(PS) = 430.000 TEMP(K) = 299.04 PRESS = 0.0 - Etot = -15533.9649 EKtot = 3535.7646 EPtot = -19069.7295 - BOND = 22.6521 ANGLE = 19.4779 DIHED = 18.3867 - 1-4 NB = 16.4067 1-4 EEL = -645.4036 VDWAALS = 2838.1201 - EELEC = -21339.3694 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.5877 - Density = 0.9861 - DV/DL = 51.4665 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 369.40 - SC_Etot= 7.7076 SC_EKtot= 7.7076 SC_EPtot = 0.0000 - SC_BOND= 2.2354 SC_ANGLE= 3.7935 SC_DIHED = 3.8860 - SC_14NB= 0.2241 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 206000 TIME(PS) = 432.000 TEMP(K) = 302.78 PRESS = 0.0 - Etot = -15497.4772 EKtot = 3573.7183 EPtot = -19071.1954 - BOND = 22.8772 ANGLE = 16.1277 DIHED = 16.5095 - 1-4 NB = 14.9379 1-4 EEL = -642.9098 VDWAALS = 2855.5142 - EELEC = -21354.2523 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60179.9158 - Density = 0.9864 - DV/DL = 69.2386 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 206000 TIME(PS) = 432.000 TEMP(K) = 302.71 PRESS = 0.0 - Etot = -15492.0206 EKtot = 3579.1748 EPtot = -19071.1954 - BOND = 22.8772 ANGLE = 16.1277 DIHED = 16.5095 - 1-4 NB = 14.9379 1-4 EEL = -642.9098 VDWAALS = 2855.5142 - EELEC = -21354.2523 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60179.9158 - Density = 0.9876 - DV/DL = 69.2386 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 335.29 - SC_Etot= 6.9961 SC_EKtot= 6.9961 SC_EPtot = 0.0000 - SC_BOND= 3.8821 SC_ANGLE= 2.8415 SC_DIHED = 4.6058 - SC_14NB= 0.0469 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 207000 TIME(PS) = 434.000 TEMP(K) = 292.24 PRESS = 0.0 - Etot = -15674.5352 EKtot = 3449.2529 EPtot = -19123.7881 - BOND = 20.8132 ANGLE = 20.7241 DIHED = 20.3691 - 1-4 NB = 17.4427 1-4 EEL = -642.0809 VDWAALS = 2852.2269 - EELEC = -21413.2832 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60125.6180 - Density = 0.9873 - DV/DL = 55.4879 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 207000 TIME(PS) = 434.000 TEMP(K) = 292.32 PRESS = 0.0 - Etot = -15667.4951 EKtot = 3456.2930 EPtot = -19123.7881 - BOND = 20.8132 ANGLE = 20.7241 DIHED = 20.3691 - 1-4 NB = 17.4427 1-4 EEL = -642.0809 VDWAALS = 2852.2269 - EELEC = -21413.2832 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60125.6180 - Density = 0.9885 - DV/DL = 55.4879 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 339.81 - SC_Etot= 7.0904 SC_EKtot= 7.0904 SC_EPtot = 0.0000 - SC_BOND= 2.0355 SC_ANGLE= 1.4037 SC_DIHED = 4.2362 - SC_14NB= 0.2036 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 208000 TIME(PS) = 436.000 TEMP(K) = 303.14 PRESS = 0.0 - Etot = -15500.5587 EKtot = 3577.9468 EPtot = -19078.5055 - BOND = 18.0770 ANGLE = 23.2569 DIHED = 17.4568 - 1-4 NB = 12.9465 1-4 EEL = -635.2326 VDWAALS = 2863.1843 - EELEC = -21378.1945 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59654.6243 - Density = 0.9951 - DV/DL = 86.0535 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 208000 TIME(PS) = 436.000 TEMP(K) = 303.01 PRESS = 0.0 - Etot = -15495.7790 EKtot = 3582.7266 EPtot = -19078.5055 - BOND = 18.0770 ANGLE = 23.2569 DIHED = 17.4568 - 1-4 NB = 12.9465 1-4 EEL = -635.2326 VDWAALS = 2863.1843 - EELEC = -21378.1945 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59654.6243 - Density = 0.9963 - DV/DL = 86.0535 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 250.05 - SC_Etot= 5.2173 SC_EKtot= 5.2173 SC_EPtot = 0.0000 - SC_BOND= 3.7709 SC_ANGLE= 1.7411 SC_DIHED = 3.2707 - SC_14NB= 0.3337 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 209000 TIME(PS) = 438.000 TEMP(K) = 295.45 PRESS = 0.0 - Etot = -15513.5662 EKtot = 3487.1682 EPtot = -19000.7344 - BOND = 25.0626 ANGLE = 19.2625 DIHED = 19.2892 - 1-4 NB = 16.4408 1-4 EEL = -641.9004 VDWAALS = 2708.8475 - EELEC = -21147.7366 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59625.0914 - Density = 0.9955 - DV/DL = 56.7856 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 209000 TIME(PS) = 438.000 TEMP(K) = 295.79 PRESS = 0.0 - Etot = -15503.4031 EKtot = 3497.3313 EPtot = -19000.7344 - BOND = 25.0626 ANGLE = 19.2625 DIHED = 19.2892 - 1-4 NB = 16.4408 1-4 EEL = -641.9004 VDWAALS = 2708.8475 - EELEC = -21147.7366 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59625.0914 - Density = 0.9968 - DV/DL = 56.7856 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 502.43 - SC_Etot= 10.4834 SC_EKtot= 10.4834 SC_EPtot = 0.0000 - SC_BOND= 1.8536 SC_ANGLE= 4.1683 SC_DIHED = 3.4479 - SC_14NB= 0.1898 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.11093 - -| TI region 1 - - - NSTEP = 210000 TIME(PS) = 440.000 TEMP(K) = 300.41 PRESS = 0.0 - Etot = -15406.3627 EKtot = 3545.7000 EPtot = -18952.0627 - BOND = 21.1184 ANGLE = 23.0302 DIHED = 17.6485 - 1-4 NB = 16.3813 1-4 EEL = -643.4242 VDWAALS = 2795.3901 - EELEC = -21182.2070 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59924.1525 - Density = 0.9906 - DV/DL = 52.9550 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 210000 TIME(PS) = 440.000 TEMP(K) = 300.19 PRESS = 0.0 - Etot = -15402.6215 EKtot = 3549.4412 EPtot = -18952.0627 - BOND = 21.1184 ANGLE = 23.0302 DIHED = 17.6485 - 1-4 NB = 16.3813 1-4 EEL = -643.4242 VDWAALS = 2795.3901 - EELEC = -21182.2070 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59924.1525 - Density = 0.9918 - DV/DL = 52.9550 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 258.57 - SC_Etot= 5.3953 SC_EKtot= 5.3953 SC_EPtot = 0.0000 - SC_BOND= 2.4313 SC_ANGLE= 2.9242 SC_DIHED = 4.7069 - SC_14NB= 0.0688 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 211000 TIME(PS) = 442.000 TEMP(K) = 300.15 PRESS = 0.0 - Etot = -15356.1629 EKtot = 3542.6653 EPtot = -18898.8282 - BOND = 23.3214 ANGLE = 17.8903 DIHED = 13.9020 - 1-4 NB = 13.8471 1-4 EEL = -640.3676 VDWAALS = 2652.2895 - EELEC = -20979.7109 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59837.2038 - Density = 0.9920 - DV/DL = 63.4963 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 211000 TIME(PS) = 442.000 TEMP(K) = 299.89 PRESS = 0.0 - Etot = -15352.9988 EKtot = 3545.8293 EPtot = -18898.8282 - BOND = 23.3214 ANGLE = 17.8903 DIHED = 13.9020 - 1-4 NB = 13.8471 1-4 EEL = -640.3676 VDWAALS = 2652.2895 - EELEC = -20979.7109 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59837.2038 - Density = 0.9932 - DV/DL = 63.4963 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 241.96 - SC_Etot= 5.0485 SC_EKtot= 5.0485 SC_EPtot = 0.0000 - SC_BOND= 8.3698 SC_ANGLE= 0.8390 SC_DIHED = 3.7712 - SC_14NB= 0.1087 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 212000 TIME(PS) = 444.000 TEMP(K) = 297.32 PRESS = 0.0 - Etot = -15482.3698 EKtot = 3509.2493 EPtot = -18991.6190 - BOND = 29.8518 ANGLE = 15.7548 DIHED = 16.4614 - 1-4 NB = 11.9843 1-4 EEL = -633.7105 VDWAALS = 2547.9425 - EELEC = -20979.9035 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60482.8313 - Density = 0.9814 - DV/DL = 82.7357 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 212000 TIME(PS) = 444.000 TEMP(K) = 297.48 PRESS = 0.0 - Etot = -15474.2365 EKtot = 3517.3826 EPtot = -18991.6190 - BOND = 29.8518 ANGLE = 15.7548 DIHED = 16.4614 - 1-4 NB = 11.9843 1-4 EEL = -633.7105 VDWAALS = 2547.9425 - EELEC = -20979.9035 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60482.8313 - Density = 0.9826 - DV/DL = 82.7357 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 401.43 - SC_Etot= 8.3760 SC_EKtot= 8.3760 SC_EPtot = 0.0000 - SC_BOND= 2.3477 SC_ANGLE= 3.2693 SC_DIHED = 3.9313 - SC_14NB= 0.7076 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 213000 TIME(PS) = 446.000 TEMP(K) = 299.41 PRESS = 0.0 - Etot = -15481.8551 EKtot = 3533.9712 EPtot = -19015.8263 - BOND = 20.0228 ANGLE = 21.5215 DIHED = 22.6911 - 1-4 NB = 11.8390 1-4 EEL = -634.0843 VDWAALS = 2842.3016 - EELEC = -21300.1180 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60384.5780 - Density = 0.9830 - DV/DL = 71.4849 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 213000 TIME(PS) = 446.000 TEMP(K) = 299.17 PRESS = 0.0 - Etot = -15478.4855 EKtot = 3537.3408 EPtot = -19015.8263 - BOND = 20.0228 ANGLE = 21.5215 DIHED = 22.6911 - 1-4 NB = 11.8390 1-4 EEL = -634.0843 VDWAALS = 2842.3016 - EELEC = -21300.1180 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60384.5780 - Density = 0.9842 - DV/DL = 71.4849 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 206.24 - SC_Etot= 4.3033 SC_EKtot= 4.3033 SC_EPtot = 0.0000 - SC_BOND= 3.3444 SC_ANGLE= 3.5077 SC_DIHED = 2.8506 - SC_14NB= 0.3840 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 214000 TIME(PS) = 448.000 TEMP(K) = 299.44 PRESS = 0.0 - Etot = -15353.3730 EKtot = 3534.2244 EPtot = -18887.5973 - BOND = 25.2709 ANGLE = 22.6376 DIHED = 14.4601 - 1-4 NB = 13.0666 1-4 EEL = -631.8933 VDWAALS = 2774.0785 - EELEC = -21105.2178 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60310.3575 - Density = 0.9842 - DV/DL = 31.5754 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 214000 TIME(PS) = 448.000 TEMP(K) = 299.23 PRESS = 0.0 - Etot = -15349.5888 EKtot = 3538.0085 EPtot = -18887.5973 - BOND = 25.2709 ANGLE = 22.6376 DIHED = 14.4601 - 1-4 NB = 13.0666 1-4 EEL = -631.8933 VDWAALS = 2774.0785 - EELEC = -21105.2178 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60310.3575 - Density = 0.9854 - DV/DL = 31.5754 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 202.00 - SC_Etot= 4.2148 SC_EKtot= 4.2148 SC_EPtot = 0.0000 - SC_BOND= 1.5108 SC_ANGLE= 4.2457 SC_DIHED = 3.5248 - SC_14NB= 0.2188 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 215000 TIME(PS) = 450.000 TEMP(K) = 302.27 PRESS = 0.0 - Etot = -15311.9258 EKtot = 3567.6946 EPtot = -18879.6203 - BOND = 22.8262 ANGLE = 15.9996 DIHED = 19.8414 - 1-4 NB = 15.0984 1-4 EEL = -634.4504 VDWAALS = 2816.3697 - EELEC = -21135.3054 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60030.9649 - Density = 0.9888 - DV/DL = 65.0672 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 215000 TIME(PS) = 450.000 TEMP(K) = 302.35 PRESS = 0.0 - Etot = -15304.6552 EKtot = 3574.9651 EPtot = -18879.6203 - BOND = 22.8262 ANGLE = 15.9996 DIHED = 19.8414 - 1-4 NB = 15.0984 1-4 EEL = -634.4504 VDWAALS = 2816.3697 - EELEC = -21135.3054 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60030.9649 - Density = 0.9900 - DV/DL = 65.0672 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 416.88 - SC_Etot= 8.6985 SC_EKtot= 8.6985 SC_EPtot = 0.0000 - SC_BOND= 1.6497 SC_ANGLE= 3.2938 SC_DIHED = 4.4060 - SC_14NB= 0.0978 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 216000 TIME(PS) = 452.000 TEMP(K) = 298.49 PRESS = 0.0 - Etot = -15463.5322 EKtot = 3523.1045 EPtot = -18986.6367 - BOND = 20.5776 ANGLE = 18.1834 DIHED = 22.1021 - 1-4 NB = 15.9290 1-4 EEL = -643.0226 VDWAALS = 2760.8036 - EELEC = -21181.2097 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60106.2948 - Density = 0.9876 - DV/DL = 69.9442 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 216000 TIME(PS) = 452.000 TEMP(K) = 298.29 PRESS = 0.0 - Etot = -15459.7294 EKtot = 3526.9072 EPtot = -18986.6367 - BOND = 20.5776 ANGLE = 18.1834 DIHED = 22.1021 - 1-4 NB = 15.9290 1-4 EEL = -643.0226 VDWAALS = 2760.8036 - EELEC = -21181.2097 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60106.2948 - Density = 0.9888 - DV/DL = 69.9442 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 187.81 - SC_Etot= 3.9188 SC_EKtot= 3.9188 SC_EPtot = 0.0000 - SC_BOND= 1.0795 SC_ANGLE= 1.7412 SC_DIHED = 3.5477 - SC_14NB= 0.2422 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 217000 TIME(PS) = 454.000 TEMP(K) = 295.38 PRESS = 0.0 - Etot = -15599.1860 EKtot = 3486.3989 EPtot = -19085.5849 - BOND = 23.2522 ANGLE = 20.7458 DIHED = 20.6998 - 1-4 NB = 14.1890 1-4 EEL = -646.7708 VDWAALS = 2775.8787 - EELEC = -21293.5796 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59940.8390 - Density = 0.9903 - DV/DL = 53.1929 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 217000 TIME(PS) = 454.000 TEMP(K) = 295.56 PRESS = 0.0 - Etot = -15590.9394 EKtot = 3494.6455 EPtot = -19085.5849 - BOND = 23.2522 ANGLE = 20.7458 DIHED = 20.6998 - 1-4 NB = 14.1890 1-4 EEL = -646.7708 VDWAALS = 2775.8787 - EELEC = -21293.5796 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59940.8390 - Density = 0.9915 - DV/DL = 53.1929 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 398.03 - SC_Etot= 8.3050 SC_EKtot= 8.3050 SC_EPtot = 0.0000 - SC_BOND= 3.5900 SC_ANGLE= 2.8526 SC_DIHED = 3.7998 - SC_14NB= 0.2430 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 218000 TIME(PS) = 456.000 TEMP(K) = 293.66 PRESS = 0.0 - Etot = -15509.4658 EKtot = 3466.0713 EPtot = -18975.5371 - BOND = 23.9052 ANGLE = 15.6095 DIHED = 17.0403 - 1-4 NB = 14.1309 1-4 EEL = -630.3503 VDWAALS = 2816.1591 - EELEC = -21232.0317 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59924.5871 - Density = 0.9906 - DV/DL = 79.8547 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 218000 TIME(PS) = 456.000 TEMP(K) = 293.93 PRESS = 0.0 - Etot = -15500.1704 EKtot = 3475.3667 EPtot = -18975.5371 - BOND = 23.9052 ANGLE = 15.6095 DIHED = 17.0403 - 1-4 NB = 14.1309 1-4 EEL = -630.3503 VDWAALS = 2816.1591 - EELEC = -21232.0317 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59924.5871 - Density = 0.9918 - DV/DL = 79.8547 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 465.38 - SC_Etot= 9.7105 SC_EKtot= 9.7105 SC_EPtot = 0.0000 - SC_BOND= 5.6721 SC_ANGLE= 1.1544 SC_DIHED = 3.5351 - SC_14NB= 0.0177 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 219000 TIME(PS) = 458.000 TEMP(K) = 293.78 PRESS = 0.0 - Etot = -15674.3478 EKtot = 3467.4763 EPtot = -19141.8242 - BOND = 20.5934 ANGLE = 19.1606 DIHED = 11.3050 - 1-4 NB = 14.2282 1-4 EEL = -634.5063 VDWAALS = 2751.4360 - EELEC = -21324.0410 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59753.2367 - Density = 0.9934 - DV/DL = 76.8264 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 219000 TIME(PS) = 458.000 TEMP(K) = 293.69 PRESS = 0.0 - Etot = -15669.3439 EKtot = 3472.4802 EPtot = -19141.8242 - BOND = 20.5934 ANGLE = 19.1606 DIHED = 11.3050 - 1-4 NB = 14.2282 1-4 EEL = -634.5063 VDWAALS = 2751.4360 - EELEC = -21324.0410 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59753.2367 - Density = 0.9946 - DV/DL = 76.8264 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 263.37 - SC_Etot= 5.4953 SC_EKtot= 5.4953 SC_EPtot = 0.0000 - SC_BOND= 3.2479 SC_ANGLE= 5.8985 SC_DIHED = 3.6319 - SC_14NB= 0.0819 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 33.99136 - -| TI region 1 - - - NSTEP = 220000 TIME(PS) = 460.000 TEMP(K) = 299.24 PRESS = 0.0 - Etot = -15600.2505 EKtot = 3531.9346 EPtot = -19132.1851 - BOND = 20.8328 ANGLE = 14.4047 DIHED = 18.4316 - 1-4 NB = 14.1095 1-4 EEL = -635.0580 VDWAALS = 2817.9276 - EELEC = -21382.8333 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59296.2190 - Density = 1.0011 - DV/DL = 53.3757 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 220000 TIME(PS) = 460.000 TEMP(K) = 299.24 PRESS = 0.0 - Etot = -15594.0269 EKtot = 3538.1582 EPtot = -19132.1851 - BOND = 20.8328 ANGLE = 14.4047 DIHED = 18.4316 - 1-4 NB = 14.1095 1-4 EEL = -635.0580 VDWAALS = 2817.9276 - EELEC = -21382.8333 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59296.2190 - Density = 1.0023 - DV/DL = 53.3757 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 324.46 - SC_Etot= 6.7700 SC_EKtot= 6.7700 SC_EPtot = 0.0000 - SC_BOND= 2.4755 SC_ANGLE= 2.7834 SC_DIHED = 3.4021 - SC_14NB= 0.5187 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 221000 TIME(PS) = 462.000 TEMP(K) = 299.05 PRESS = 0.0 - Etot = -15487.6810 EKtot = 3529.7236 EPtot = -19017.4046 - BOND = 22.1346 ANGLE = 26.0779 DIHED = 26.0577 - 1-4 NB = 14.3216 1-4 EEL = -639.4114 VDWAALS = 2774.6236 - EELEC = -21241.2087 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59568.8198 - Density = 0.9965 - DV/DL = 63.4953 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 221000 TIME(PS) = 462.000 TEMP(K) = 299.40 PRESS = 0.0 - Etot = -15477.4051 EKtot = 3539.9995 EPtot = -19017.4046 - BOND = 22.1346 ANGLE = 26.0779 DIHED = 26.0577 - 1-4 NB = 14.3216 1-4 EEL = -639.4114 VDWAALS = 2774.6236 - EELEC = -21241.2087 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59568.8198 - Density = 0.9977 - DV/DL = 63.4953 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 519.06 - SC_Etot= 10.8305 SC_EKtot= 10.8305 SC_EPtot = 0.0000 - SC_BOND= 0.6387 SC_ANGLE= 2.5053 SC_DIHED = 3.1548 - SC_14NB= 0.1327 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 222000 TIME(PS) = 464.000 TEMP(K) = 298.20 PRESS = 0.0 - Etot = -15545.8528 EKtot = 3519.5955 EPtot = -19065.4482 - BOND = 17.3636 ANGLE = 21.1042 DIHED = 18.5299 - 1-4 NB = 13.6647 1-4 EEL = -644.0588 VDWAALS = 2815.4508 - EELEC = -21307.5027 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60021.6024 - Density = 0.9890 - DV/DL = 74.8903 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 222000 TIME(PS) = 464.000 TEMP(K) = 298.12 PRESS = 0.0 - Etot = -15540.5352 EKtot = 3524.9131 EPtot = -19065.4482 - BOND = 17.3636 ANGLE = 21.1042 DIHED = 18.5299 - 1-4 NB = 13.6647 1-4 EEL = -644.0588 VDWAALS = 2815.4508 - EELEC = -21307.5027 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60021.6024 - Density = 0.9902 - DV/DL = 74.8903 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 295.42 - SC_Etot= 6.1641 SC_EKtot= 6.1641 SC_EPtot = 0.0000 - SC_BOND= 1.7262 SC_ANGLE= 4.1023 SC_DIHED = 4.8193 - SC_14NB= 0.1004 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 223000 TIME(PS) = 466.000 TEMP(K) = 300.18 PRESS = 0.0 - Etot = -15547.1422 EKtot = 3543.0505 EPtot = -19090.1927 - BOND = 18.0279 ANGLE = 18.7786 DIHED = 14.8148 - 1-4 NB = 14.5540 1-4 EEL = -636.3323 VDWAALS = 2868.8307 - EELEC = -21388.8665 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59919.4267 - Density = 0.9907 - DV/DL = 67.0073 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 223000 TIME(PS) = 466.000 TEMP(K) = 300.14 PRESS = 0.0 - Etot = -15541.4161 EKtot = 3548.7766 EPtot = -19090.1927 - BOND = 18.0279 ANGLE = 18.7786 DIHED = 14.8148 - 1-4 NB = 14.5540 1-4 EEL = -636.3323 VDWAALS = 2868.8307 - EELEC = -21388.8665 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59919.4267 - Density = 0.9919 - DV/DL = 67.0073 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 279.17 - SC_Etot= 5.8250 SC_EKtot= 5.8250 SC_EPtot = 0.0000 - SC_BOND= 1.0045 SC_ANGLE= 2.6111 SC_DIHED = 4.9422 - SC_14NB= 0.5070 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 224000 TIME(PS) = 468.000 TEMP(K) = 299.18 PRESS = 0.0 - Etot = -15499.1080 EKtot = 3531.1907 EPtot = -19030.2987 - BOND = 19.6885 ANGLE = 20.8261 DIHED = 21.1505 - 1-4 NB = 12.3206 1-4 EEL = -635.2487 VDWAALS = 2743.0902 - EELEC = -21212.1261 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60224.6830 - Density = 0.9856 - DV/DL = 80.4942 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 224000 TIME(PS) = 468.000 TEMP(K) = 298.90 PRESS = 0.0 - Etot = -15496.1827 EKtot = 3534.1160 EPtot = -19030.2987 - BOND = 19.6885 ANGLE = 20.8261 DIHED = 21.1505 - 1-4 NB = 12.3206 1-4 EEL = -635.2487 VDWAALS = 2743.0902 - EELEC = -21212.1261 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60224.6830 - Density = 0.9869 - DV/DL = 80.4942 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 216.38 - SC_Etot= 4.5148 SC_EKtot= 4.5148 SC_EPtot = 0.0000 - SC_BOND= 0.6290 SC_ANGLE= 2.0604 SC_DIHED = 4.9154 - SC_14NB= 0.1467 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 225000 TIME(PS) = 470.000 TEMP(K) = 301.61 PRESS = 0.0 - Etot = -15345.1964 EKtot = 3559.8760 EPtot = -18905.0723 - BOND = 20.9177 ANGLE = 23.8266 DIHED = 13.8039 - 1-4 NB = 14.9260 1-4 EEL = -635.3203 VDWAALS = 2738.0825 - EELEC = -21081.3089 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60484.9580 - Density = 0.9814 - DV/DL = 49.0423 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 225000 TIME(PS) = 470.000 TEMP(K) = 301.60 PRESS = 0.0 - Etot = -15339.0035 EKtot = 3566.0688 EPtot = -18905.0723 - BOND = 20.9177 ANGLE = 23.8266 DIHED = 13.8039 - 1-4 NB = 14.9260 1-4 EEL = -635.3203 VDWAALS = 2738.0825 - EELEC = -21081.3089 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60484.9580 - Density = 0.9826 - DV/DL = 49.0423 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 358.80 - SC_Etot= 7.4865 SC_EKtot= 7.4865 SC_EPtot = 0.0000 - SC_BOND= 0.9659 SC_ANGLE= 1.5049 SC_DIHED = 2.8382 - SC_14NB= 0.1856 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 226000 TIME(PS) = 472.000 TEMP(K) = 302.72 PRESS = 0.0 - Etot = -15405.2901 EKtot = 3572.9814 EPtot = -18978.2715 - BOND = 23.8963 ANGLE = 27.4473 DIHED = 11.9052 - 1-4 NB = 16.0077 1-4 EEL = -638.4354 VDWAALS = 2712.0587 - EELEC = -21131.1513 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59987.0399 - Density = 0.9895 - DV/DL = 57.6937 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 226000 TIME(PS) = 472.000 TEMP(K) = 302.41 PRESS = 0.0 - Etot = -15402.5870 EKtot = 3575.6846 EPtot = -18978.2715 - BOND = 23.8963 ANGLE = 27.4473 DIHED = 11.9052 - 1-4 NB = 16.0077 1-4 EEL = -638.4354 VDWAALS = 2712.0587 - EELEC = -21131.1513 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59987.0399 - Density = 0.9908 - DV/DL = 57.6937 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 194.49 - SC_Etot= 4.0581 SC_EKtot= 4.0581 SC_EPtot = 0.0000 - SC_BOND= 2.8702 SC_ANGLE= 5.8088 SC_DIHED = 6.3306 - SC_14NB= 0.1546 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 227000 TIME(PS) = 474.000 TEMP(K) = 298.11 PRESS = 0.0 - Etot = -15378.3961 EKtot = 3518.5828 EPtot = -18896.9789 - BOND = 28.9348 ANGLE = 19.1299 DIHED = 15.6711 - 1-4 NB = 16.0209 1-4 EEL = -632.7421 VDWAALS = 2793.6635 - EELEC = -21137.6569 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60678.3741 - Density = 0.9783 - DV/DL = 41.5764 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 227000 TIME(PS) = 474.000 TEMP(K) = 297.94 PRESS = 0.0 - Etot = -15374.2506 EKtot = 3522.7283 EPtot = -18896.9789 - BOND = 28.9348 ANGLE = 19.1299 DIHED = 15.6711 - 1-4 NB = 16.0209 1-4 EEL = -632.7421 VDWAALS = 2793.6635 - EELEC = -21137.6569 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60678.3741 - Density = 0.9795 - DV/DL = 41.5764 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 199.97 - SC_Etot= 4.1725 SC_EKtot= 4.1725 SC_EPtot = 0.0000 - SC_BOND= 4.6590 SC_ANGLE= 3.6383 SC_DIHED = 5.4464 - SC_14NB= 0.3532 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 228000 TIME(PS) = 476.000 TEMP(K) = 296.45 PRESS = 0.0 - Etot = -15314.9995 EKtot = 3498.9536 EPtot = -18813.9531 - BOND = 19.6069 ANGLE = 16.5332 DIHED = 15.3267 - 1-4 NB = 14.4875 1-4 EEL = -636.2038 VDWAALS = 2633.0632 - EELEC = -20876.7669 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60134.6507 - Density = 0.9871 - DV/DL = 74.0918 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 228000 TIME(PS) = 476.000 TEMP(K) = 296.45 PRESS = 0.0 - Etot = -15308.7930 EKtot = 3505.1602 EPtot = -18813.9531 - BOND = 19.6069 ANGLE = 16.5332 DIHED = 15.3267 - 1-4 NB = 14.4875 1-4 EEL = -636.2038 VDWAALS = 2633.0632 - EELEC = -20876.7669 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60134.6507 - Density = 0.9883 - DV/DL = 74.0918 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 300.83 - SC_Etot= 6.2769 SC_EKtot= 6.2769 SC_EPtot = 0.0000 - SC_BOND= 0.9736 SC_ANGLE= 1.8162 SC_DIHED = 5.5315 - SC_14NB= 0.2816 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 229000 TIME(PS) = 478.000 TEMP(K) = 299.38 PRESS = 0.0 - Etot = -15542.9399 EKtot = 3533.5562 EPtot = -19076.4960 - BOND = 21.2530 ANGLE = 15.9499 DIHED = 17.5526 - 1-4 NB = 13.8180 1-4 EEL = -635.5152 VDWAALS = 2824.3573 - EELEC = -21333.9118 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60163.0400 - Density = 0.9866 - DV/DL = 48.3862 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 229000 TIME(PS) = 478.000 TEMP(K) = 299.17 PRESS = 0.0 - Etot = -15539.2277 EKtot = 3537.2683 EPtot = -19076.4960 - BOND = 21.2530 ANGLE = 15.9499 DIHED = 17.5526 - 1-4 NB = 13.8180 1-4 EEL = -635.5152 VDWAALS = 2824.3573 - EELEC = -21333.9118 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60163.0400 - Density = 0.9879 - DV/DL = 48.3862 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 242.35 - SC_Etot= 5.0567 SC_EKtot= 5.0567 SC_EPtot = 0.0000 - SC_BOND= 2.6365 SC_ANGLE= 5.3904 SC_DIHED = 3.8507 - SC_14NB= 0.4309 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.20012 - -| TI region 1 - - - NSTEP = 230000 TIME(PS) = 480.000 TEMP(K) = 299.28 PRESS = 0.0 - Etot = -15419.8528 EKtot = 3532.4058 EPtot = -18952.2586 - BOND = 24.1207 ANGLE = 24.9890 DIHED = 19.0228 - 1-4 NB = 14.8983 1-4 EEL = -646.3014 VDWAALS = 2756.5528 - EELEC = -21145.5408 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60395.4802 - Density = 0.9828 - DV/DL = 69.1401 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 230000 TIME(PS) = 480.000 TEMP(K) = 299.34 PRESS = 0.0 - Etot = -15412.9173 EKtot = 3539.3413 EPtot = -18952.2586 - BOND = 24.1207 ANGLE = 24.9890 DIHED = 19.0228 - 1-4 NB = 14.8983 1-4 EEL = -646.3014 VDWAALS = 2756.5528 - EELEC = -21145.5408 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60395.4802 - Density = 0.9841 - DV/DL = 69.1401 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 375.36 - SC_Etot= 7.8321 SC_EKtot= 7.8321 SC_EPtot = 0.0000 - SC_BOND= 1.3070 SC_ANGLE= 1.9832 SC_DIHED = 3.5133 - SC_14NB= 0.1239 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 231000 TIME(PS) = 482.000 TEMP(K) = 297.10 PRESS = 0.0 - Etot = -15519.3766 EKtot = 3506.6267 EPtot = -19026.0033 - BOND = 15.9662 ANGLE = 17.4080 DIHED = 15.6667 - 1-4 NB = 13.6797 1-4 EEL = -640.2784 VDWAALS = 2776.8742 - EELEC = -21225.3197 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59976.8702 - Density = 0.9897 - DV/DL = 52.2716 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 231000 TIME(PS) = 482.000 TEMP(K) = 297.01 PRESS = 0.0 - Etot = -15514.2042 EKtot = 3511.7991 EPtot = -19026.0033 - BOND = 15.9662 ANGLE = 17.4080 DIHED = 15.6667 - 1-4 NB = 13.6797 1-4 EEL = -640.2784 VDWAALS = 2776.8742 - EELEC = -21225.3197 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59976.8702 - Density = 0.9909 - DV/DL = 52.2716 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 291.04 - SC_Etot= 6.0727 SC_EKtot= 6.0727 SC_EPtot = 0.0000 - SC_BOND= 2.9373 SC_ANGLE= 2.6030 SC_DIHED = 5.3297 - SC_14NB= 0.2997 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 232000 TIME(PS) = 484.000 TEMP(K) = 290.52 PRESS = 0.0 - Etot = -15558.9589 EKtot = 3429.0171 EPtot = -18987.9760 - BOND = 13.3229 ANGLE = 20.8206 DIHED = 16.0490 - 1-4 NB = 17.3494 1-4 EEL = -642.9985 VDWAALS = 2852.4351 - EELEC = -21264.9546 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59886.7260 - Density = 0.9912 - DV/DL = 51.9362 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 232000 TIME(PS) = 484.000 TEMP(K) = 290.59 PRESS = 0.0 - Etot = -15552.1525 EKtot = 3435.8235 EPtot = -18987.9760 - BOND = 13.3229 ANGLE = 20.8206 DIHED = 16.0490 - 1-4 NB = 17.3494 1-4 EEL = -642.9985 VDWAALS = 2852.4351 - EELEC = -21264.9546 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59886.7260 - Density = 0.9924 - DV/DL = 51.9362 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 349.96 - SC_Etot= 7.3020 SC_EKtot= 7.3020 SC_EPtot = 0.0000 - SC_BOND= 1.4332 SC_ANGLE= 3.3942 SC_DIHED = 3.6368 - SC_14NB= 0.2807 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 233000 TIME(PS) = 486.000 TEMP(K) = 299.68 PRESS = 0.0 - Etot = -15558.8370 EKtot = 3537.0427 EPtot = -19095.8798 - BOND = 20.3532 ANGLE = 15.7385 DIHED = 12.0594 - 1-4 NB = 15.4522 1-4 EEL = -641.7516 VDWAALS = 2712.2340 - EELEC = -21229.9655 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60212.5184 - Density = 0.9858 - DV/DL = 62.4408 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 233000 TIME(PS) = 486.000 TEMP(K) = 299.68 PRESS = 0.0 - Etot = -15552.5834 EKtot = 3543.2964 EPtot = -19095.8798 - BOND = 20.3532 ANGLE = 15.7385 DIHED = 12.0594 - 1-4 NB = 15.4522 1-4 EEL = -641.7516 VDWAALS = 2712.2340 - EELEC = -21229.9655 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60212.5184 - Density = 0.9871 - DV/DL = 62.4408 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 320.31 - SC_Etot= 6.6834 SC_EKtot= 6.6834 SC_EPtot = 0.0000 - SC_BOND= 1.1225 SC_ANGLE= 3.6014 SC_DIHED = 2.7829 - SC_14NB= 0.2660 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 234000 TIME(PS) = 488.000 TEMP(K) = 293.46 PRESS = 0.0 - Etot = -15587.9094 EKtot = 3463.6450 EPtot = -19051.5545 - BOND = 22.1292 ANGLE = 20.1698 DIHED = 14.2814 - 1-4 NB = 14.8081 1-4 EEL = -640.4052 VDWAALS = 2765.6097 - EELEC = -21248.1475 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60678.1326 - Density = 0.9783 - DV/DL = 47.0911 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 234000 TIME(PS) = 488.000 TEMP(K) = 293.30 PRESS = 0.0 - Etot = -15583.6643 EKtot = 3467.8901 EPtot = -19051.5545 - BOND = 22.1292 ANGLE = 20.1698 DIHED = 14.2814 - 1-4 NB = 14.8081 1-4 EEL = -640.4052 VDWAALS = 2765.6097 - EELEC = -21248.1475 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60678.1326 - Density = 0.9795 - DV/DL = 47.0911 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 209.18 - SC_Etot= 4.3646 SC_EKtot= 4.3646 SC_EPtot = 0.0000 - SC_BOND= 2.2252 SC_ANGLE= 1.9152 SC_DIHED = 4.0967 - SC_14NB= 0.5669 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 235000 TIME(PS) = 490.000 TEMP(K) = 297.44 PRESS = 0.0 - Etot = -15531.8073 EKtot = 3510.6887 EPtot = -19042.4960 - BOND = 19.0553 ANGLE = 20.3644 DIHED = 21.6312 - 1-4 NB = 13.9551 1-4 EEL = -647.3597 VDWAALS = 2671.2951 - EELEC = -21141.4373 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60010.0667 - Density = 0.9892 - DV/DL = 50.8823 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 235000 TIME(PS) = 490.000 TEMP(K) = 297.16 PRESS = 0.0 - Etot = -15528.9950 EKtot = 3513.5010 EPtot = -19042.4960 - BOND = 19.0553 ANGLE = 20.3644 DIHED = 21.6312 - 1-4 NB = 13.9551 1-4 EEL = -647.3597 VDWAALS = 2671.2951 - EELEC = -21141.4373 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60010.0667 - Density = 0.9904 - DV/DL = 50.8823 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 182.59 - SC_Etot= 3.8099 SC_EKtot= 3.8099 SC_EPtot = 0.0000 - SC_BOND= 2.5986 SC_ANGLE= 1.8772 SC_DIHED = 3.2598 - SC_14NB= 0.0971 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 236000 TIME(PS) = 492.000 TEMP(K) = 298.54 PRESS = 0.0 - Etot = -15563.0912 EKtot = 3523.6667 EPtot = -19086.7580 - BOND = 24.9417 ANGLE = 24.7238 DIHED = 12.0206 - 1-4 NB = 17.3057 1-4 EEL = -647.6397 VDWAALS = 2656.2345 - EELEC = -21174.3446 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60161.5298 - Density = 0.9867 - DV/DL = 54.5211 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 236000 TIME(PS) = 492.000 TEMP(K) = 298.03 PRESS = 0.0 - Etot = -15562.9274 EKtot = 3523.8306 EPtot = -19086.7580 - BOND = 24.9417 ANGLE = 24.7238 DIHED = 12.0206 - 1-4 NB = 17.3057 1-4 EEL = -647.6397 VDWAALS = 2656.2345 - EELEC = -21174.3446 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60161.5298 - Density = 0.9879 - DV/DL = 54.5211 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 284.10 - SC_Etot= 5.9279 SC_EKtot= 5.9279 SC_EPtot = 0.0000 - SC_BOND= 1.5566 SC_ANGLE= 2.8546 SC_DIHED = 2.7028 - SC_14NB= 0.0405 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 237000 TIME(PS) = 494.000 TEMP(K) = 307.01 PRESS = 0.0 - Etot = -15520.4117 EKtot = 3623.6592 EPtot = -19144.0709 - BOND = 24.3943 ANGLE = 18.6230 DIHED = 15.6969 - 1-4 NB = 16.2366 1-4 EEL = -644.1639 VDWAALS = 2919.1161 - EELEC = -21493.9738 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60450.2578 - Density = 0.9820 - DV/DL = 69.4973 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 237000 TIME(PS) = 494.000 TEMP(K) = 307.16 PRESS = 0.0 - Etot = -15512.2223 EKtot = 3631.8486 EPtot = -19144.0709 - BOND = 24.3943 ANGLE = 18.6230 DIHED = 15.6969 - 1-4 NB = 16.2366 1-4 EEL = -644.1639 VDWAALS = 2919.1161 - EELEC = -21493.9738 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60450.2578 - Density = 0.9832 - DV/DL = 69.4973 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 441.32 - SC_Etot= 9.2085 SC_EKtot= 9.2085 SC_EPtot = 0.0000 - SC_BOND= 3.3968 SC_ANGLE= 1.9844 SC_DIHED = 4.6325 - SC_14NB= 0.3384 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 238000 TIME(PS) = 496.000 TEMP(K) = 297.53 PRESS = 0.0 - Etot = -15597.3928 EKtot = 3511.7007 EPtot = -19109.0935 - BOND = 18.5609 ANGLE = 22.6360 DIHED = 17.8637 - 1-4 NB = 14.3475 1-4 EEL = -644.7075 VDWAALS = 2934.6143 - EELEC = -21472.4083 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60092.8518 - Density = 0.9878 - DV/DL = 56.9502 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 238000 TIME(PS) = 496.000 TEMP(K) = 297.46 PRESS = 0.0 - Etot = -15591.9822 EKtot = 3517.1113 EPtot = -19109.0935 - BOND = 18.5609 ANGLE = 22.6360 DIHED = 17.8637 - 1-4 NB = 14.3475 1-4 EEL = -644.7075 VDWAALS = 2934.6143 - EELEC = -21472.4083 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60092.8518 - Density = 0.9890 - DV/DL = 56.9502 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 278.18 - SC_Etot= 5.8044 SC_EKtot= 5.8044 SC_EPtot = 0.0000 - SC_BOND= 7.9026 SC_ANGLE= 1.8153 SC_DIHED = 2.9213 - SC_14NB= 0.0803 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 239000 TIME(PS) = 498.000 TEMP(K) = 299.67 PRESS = 0.0 - Etot = -15491.4941 EKtot = 3537.0017 EPtot = -19028.4958 - BOND = 24.6813 ANGLE = 16.2248 DIHED = 16.6794 - 1-4 NB = 14.7853 1-4 EEL = -641.0691 VDWAALS = 2797.8563 - EELEC = -21257.6539 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59690.3701 - Density = 0.9945 - DV/DL = 57.2729 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 239000 TIME(PS) = 498.000 TEMP(K) = 299.67 PRESS = 0.0 - Etot = -15485.2053 EKtot = 3543.2905 EPtot = -19028.4958 - BOND = 24.6813 ANGLE = 16.2248 DIHED = 16.6794 - 1-4 NB = 14.7853 1-4 EEL = -641.0691 VDWAALS = 2797.8563 - EELEC = -21257.6539 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59690.3701 - Density = 0.9957 - DV/DL = 57.2729 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 321.68 - SC_Etot= 6.7119 SC_EKtot= 6.7119 SC_EPtot = 0.0000 - SC_BOND= 4.2922 SC_ANGLE= 3.2557 SC_DIHED = 3.9705 - SC_14NB= 0.2078 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.07857 - -| TI region 1 - - - NSTEP = 240000 TIME(PS) = 500.000 TEMP(K) = 294.47 PRESS = 0.0 - Etot = -15401.2134 EKtot = 3475.6111 EPtot = -18876.8245 - BOND = 22.4734 ANGLE = 21.4650 DIHED = 14.8130 - 1-4 NB = 15.2544 1-4 EEL = -636.9638 VDWAALS = 2799.9970 - EELEC = -21113.8636 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59753.8070 - Density = 0.9934 - DV/DL = 70.0787 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 240000 TIME(PS) = 500.000 TEMP(K) = 294.57 PRESS = 0.0 - Etot = -15393.8442 EKtot = 3482.9802 EPtot = -18876.8245 - BOND = 22.4734 ANGLE = 21.4650 DIHED = 14.8130 - 1-4 NB = 15.2544 1-4 EEL = -636.9638 VDWAALS = 2799.9970 - EELEC = -21113.8636 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59753.8070 - Density = 0.9946 - DV/DL = 70.0787 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 388.96 - SC_Etot= 8.1159 SC_EKtot= 8.1159 SC_EPtot = 0.0000 - SC_BOND= 2.1339 SC_ANGLE= 2.4503 SC_DIHED = 3.5068 - SC_14NB= 0.2088 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 241000 TIME(PS) = 502.000 TEMP(K) = 304.03 PRESS = 0.0 - Etot = -15429.3903 EKtot = 3588.4785 EPtot = -19017.8688 - BOND = 22.6737 ANGLE = 20.2516 DIHED = 19.8942 - 1-4 NB = 13.0747 1-4 EEL = -642.2916 VDWAALS = 2874.1738 - EELEC = -21325.6451 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60679.1009 - Density = 0.9783 - DV/DL = 80.0220 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 241000 TIME(PS) = 502.000 TEMP(K) = 303.64 PRESS = 0.0 - Etot = -15427.7365 EKtot = 3590.1323 EPtot = -19017.8688 - BOND = 22.6737 ANGLE = 20.2516 DIHED = 19.8942 - 1-4 NB = 13.0747 1-4 EEL = -642.2916 VDWAALS = 2874.1738 - EELEC = -21325.6451 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60679.1009 - Density = 0.9795 - DV/DL = 80.0220 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 157.40 - SC_Etot= 3.2843 SC_EKtot= 3.2843 SC_EPtot = 0.0000 - SC_BOND= 2.5018 SC_ANGLE= 2.6071 SC_DIHED = 5.8181 - SC_14NB= -0.0731 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 242000 TIME(PS) = 504.000 TEMP(K) = 301.82 PRESS = 0.0 - Etot = -15450.3435 EKtot = 3562.3582 EPtot = -19012.7017 - BOND = 25.1293 ANGLE = 23.1179 DIHED = 17.5362 - 1-4 NB = 13.5169 1-4 EEL = -641.1712 VDWAALS = 2816.2938 - EELEC = -21267.1246 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60141.6006 - Density = 0.9870 - DV/DL = 48.7040 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 242000 TIME(PS) = 504.000 TEMP(K) = 301.87 PRESS = 0.0 - Etot = -15443.4832 EKtot = 3569.2185 EPtot = -19012.7017 - BOND = 25.1293 ANGLE = 23.1179 DIHED = 17.5362 - 1-4 NB = 13.5169 1-4 EEL = -641.1712 VDWAALS = 2816.2938 - EELEC = -21267.1246 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60141.6006 - Density = 0.9882 - DV/DL = 48.7040 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 336.38 - SC_Etot= 7.0187 SC_EKtot= 7.0187 SC_EPtot = 0.0000 - SC_BOND= 2.3307 SC_ANGLE= 2.8244 SC_DIHED = 3.6307 - SC_14NB= 0.3561 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 243000 TIME(PS) = 506.000 TEMP(K) = 297.19 PRESS = 0.0 - Etot = -15530.5926 EKtot = 3507.6602 EPtot = -19038.2527 - BOND = 23.4385 ANGLE = 20.0884 DIHED = 20.4033 - 1-4 NB = 14.5220 1-4 EEL = -642.3444 VDWAALS = 2764.9392 - EELEC = -21239.2996 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59632.7100 - Density = 0.9954 - DV/DL = 75.1351 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 243000 TIME(PS) = 506.000 TEMP(K) = 297.18 PRESS = 0.0 - Etot = -15524.4119 EKtot = 3513.8408 EPtot = -19038.2527 - BOND = 23.4385 ANGLE = 20.0884 DIHED = 20.4033 - 1-4 NB = 14.5220 1-4 EEL = -642.3444 VDWAALS = 2764.9392 - EELEC = -21239.2996 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59632.7100 - Density = 0.9966 - DV/DL = 75.1351 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 297.84 - SC_Etot= 6.2146 SC_EKtot= 6.2146 SC_EPtot = 0.0000 - SC_BOND= 3.9863 SC_ANGLE= 2.5801 SC_DIHED = 3.9520 - SC_14NB= 0.1451 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 244000 TIME(PS) = 508.000 TEMP(K) = 300.29 PRESS = 0.0 - Etot = -15566.6587 EKtot = 3544.2681 EPtot = -19110.9267 - BOND = 25.4878 ANGLE = 22.7326 DIHED = 16.5505 - 1-4 NB = 15.4591 1-4 EEL = -644.8594 VDWAALS = 2840.0614 - EELEC = -21386.3586 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59680.0111 - Density = 0.9946 - DV/DL = 62.7216 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 244000 TIME(PS) = 508.000 TEMP(K) = 300.34 PRESS = 0.0 - Etot = -15559.7607 EKtot = 3551.1660 EPtot = -19110.9267 - BOND = 25.4878 ANGLE = 22.7326 DIHED = 16.5505 - 1-4 NB = 15.4591 1-4 EEL = -644.8594 VDWAALS = 2840.0614 - EELEC = -21386.3586 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59680.0111 - Density = 0.9959 - DV/DL = 62.7216 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 344.06 - SC_Etot= 7.1789 SC_EKtot= 7.1789 SC_EPtot = 0.0000 - SC_BOND= 2.2442 SC_ANGLE= 4.0240 SC_DIHED = 3.1487 - SC_14NB= 0.0802 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 245000 TIME(PS) = 510.000 TEMP(K) = 296.72 PRESS = 0.0 - Etot = -15462.7677 EKtot = 3502.1279 EPtot = -18964.8956 - BOND = 19.1538 ANGLE = 19.5241 DIHED = 19.7156 - 1-4 NB = 18.5719 1-4 EEL = -645.4782 VDWAALS = 2841.5261 - EELEC = -21237.9090 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60372.9821 - Density = 0.9832 - DV/DL = 42.8566 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 245000 TIME(PS) = 510.000 TEMP(K) = 296.78 PRESS = 0.0 - Etot = -15455.8344 EKtot = 3509.0613 EPtot = -18964.8956 - BOND = 19.1538 ANGLE = 19.5241 DIHED = 19.7156 - 1-4 NB = 18.5719 1-4 EEL = -645.4782 VDWAALS = 2841.5261 - EELEC = -21237.9090 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60372.9821 - Density = 0.9844 - DV/DL = 42.8566 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 333.76 - SC_Etot= 6.9640 SC_EKtot= 6.9640 SC_EPtot = 0.0000 - SC_BOND= 3.3053 SC_ANGLE= 3.5336 SC_DIHED = 4.0198 - SC_14NB= 0.6215 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 246000 TIME(PS) = 512.000 TEMP(K) = 305.72 PRESS = 0.0 - Etot = -15441.4512 EKtot = 3608.4106 EPtot = -19049.8618 - BOND = 34.0703 ANGLE = 19.4650 DIHED = 19.5174 - 1-4 NB = 14.8363 1-4 EEL = -641.6029 VDWAALS = 2693.8077 - EELEC = -21189.9556 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60077.6378 - Density = 0.9880 - DV/DL = 59.3180 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 246000 TIME(PS) = 512.000 TEMP(K) = 305.73 PRESS = 0.0 - Etot = -15434.9854 EKtot = 3614.8765 EPtot = -19049.8618 - BOND = 34.0703 ANGLE = 19.4650 DIHED = 19.5174 - 1-4 NB = 14.8363 1-4 EEL = -641.6029 VDWAALS = 2693.8077 - EELEC = -21189.9556 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60077.6378 - Density = 0.9893 - DV/DL = 59.3180 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 331.16 - SC_Etot= 6.9097 SC_EKtot= 6.9097 SC_EPtot = 0.0000 - SC_BOND= 2.5116 SC_ANGLE= 0.4144 SC_DIHED = 4.7972 - SC_14NB= 0.5799 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 247000 TIME(PS) = 514.000 TEMP(K) = 296.97 PRESS = 0.0 - Etot = -15514.2304 EKtot = 3505.1633 EPtot = -19019.3937 - BOND = 24.8544 ANGLE = 19.0858 DIHED = 12.7650 - 1-4 NB = 13.8834 1-4 EEL = -642.1133 VDWAALS = 2785.8840 - EELEC = -21233.7529 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60123.5269 - Density = 0.9873 - DV/DL = 82.4350 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 247000 TIME(PS) = 514.000 TEMP(K) = 296.92 PRESS = 0.0 - Etot = -15508.6737 EKtot = 3510.7200 EPtot = -19019.3937 - BOND = 24.8544 ANGLE = 19.0858 DIHED = 12.7650 - 1-4 NB = 13.8834 1-4 EEL = -642.1133 VDWAALS = 2785.8840 - EELEC = -21233.7529 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60123.5269 - Density = 0.9885 - DV/DL = 82.4350 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 284.86 - SC_Etot= 5.9438 SC_EKtot= 5.9438 SC_EPtot = 0.0000 - SC_BOND= 3.4606 SC_ANGLE= 3.1489 SC_DIHED = 3.5307 - SC_14NB= 0.0647 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 248000 TIME(PS) = 516.000 TEMP(K) = 297.16 PRESS = 0.0 - Etot = -15508.7213 EKtot = 3507.3357 EPtot = -19016.0570 - BOND = 23.8112 ANGLE = 18.7131 DIHED = 14.1874 - 1-4 NB = 14.6563 1-4 EEL = -645.1617 VDWAALS = 2844.7621 - EELEC = -21287.0253 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59591.8102 - Density = 0.9961 - DV/DL = 62.5729 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 248000 TIME(PS) = 516.000 TEMP(K) = 297.03 PRESS = 0.0 - Etot = -15503.9852 EKtot = 3512.0718 EPtot = -19016.0570 - BOND = 23.8112 ANGLE = 18.7131 DIHED = 14.1874 - 1-4 NB = 14.6563 1-4 EEL = -645.1617 VDWAALS = 2844.7621 - EELEC = -21287.0253 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59591.8102 - Density = 0.9973 - DV/DL = 62.5729 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 295.03 - SC_Etot= 6.1559 SC_EKtot= 6.1559 SC_EPtot = 0.0000 - SC_BOND= 2.6805 SC_ANGLE= 4.3066 SC_DIHED = 3.0363 - SC_14NB= 0.0911 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 249000 TIME(PS) = 518.000 TEMP(K) = 301.81 PRESS = 0.0 - Etot = -15529.9947 EKtot = 3562.2253 EPtot = -19092.2201 - BOND = 25.4318 ANGLE = 28.4910 DIHED = 23.2457 - 1-4 NB = 14.1464 1-4 EEL = -645.2133 VDWAALS = 2791.4288 - EELEC = -21329.7504 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59955.3422 - Density = 0.9901 - DV/DL = 80.3219 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 249000 TIME(PS) = 518.000 TEMP(K) = 301.57 PRESS = 0.0 - Etot = -15526.4801 EKtot = 3565.7400 EPtot = -19092.2201 - BOND = 25.4318 ANGLE = 28.4910 DIHED = 23.2457 - 1-4 NB = 14.1464 1-4 EEL = -645.2133 VDWAALS = 2791.4288 - EELEC = -21329.7504 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59955.3422 - Density = 0.9913 - DV/DL = 80.3219 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 250.56 - SC_Etot= 5.2280 SC_EKtot= 5.2280 SC_EPtot = 0.0000 - SC_BOND= 2.8940 SC_ANGLE= 2.9322 SC_DIHED = 3.3637 - SC_14NB= 0.4850 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.05418 -wrapping first mol.: 0.00000 0.00000 34.05418 - -| TI region 1 - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 308.09 PRESS = 0.0 - Etot = -15443.2735 EKtot = 3636.3411 EPtot = -19079.6146 - BOND = 18.6547 ANGLE = 17.7757 DIHED = 16.9593 - 1-4 NB = 14.5956 1-4 EEL = -642.7148 VDWAALS = 2816.8437 - EELEC = -21321.7287 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59625.5712 - Density = 0.9955 - DV/DL = 70.0413 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 308.01 PRESS = 0.0 - Etot = -15437.7361 EKtot = 3641.8784 EPtot = -19079.6146 - BOND = 18.6547 ANGLE = 17.7757 DIHED = 16.9593 - 1-4 NB = 14.5956 1-4 EEL = -642.7148 VDWAALS = 2816.8437 - EELEC = -21321.7287 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59625.5712 - Density = 0.9968 - DV/DL = 70.0413 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 298.37 - SC_Etot= 6.2256 SC_EKtot= 6.2256 SC_EPtot = 0.0000 - SC_BOND= 2.3880 SC_ANGLE= 3.3525 SC_DIHED = 2.9667 - SC_14NB= 0.3607 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 298.56 PRESS = 0.0 - Etot = -15497.3982 EKtot = 3523.8440 EPtot = -19021.2423 - BOND = 22.0522 ANGLE = 20.4527 DIHED = 17.3850 - 1-4 NB = 14.8249 1-4 EEL = -640.2315 VDWAALS = 2784.2560 - EELEC = -21239.9816 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60041.5027 - Density = 0.9887 - DV/DL = 65.4301 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.83 PRESS = 0.0 - Etot = 82.7580 EKtot = 45.2355 EPtot = 66.8396 - BOND = 3.8220 ANGLE = 3.6440 DIHED = 3.4681 - 1-4 NB = 1.4503 1-4 EEL = 4.3515 VDWAALS = 66.8993 - EELEC = 105.8427 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 333.0871 - Density = 0.0055 - DV/DL = 13.0411 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 298.50 PRESS = 0.0 - Etot = -15491.8030 EKtot = 3529.4393 EPtot = -19021.2423 - BOND = 22.0522 ANGLE = 20.4527 DIHED = 17.3850 - 1-4 NB = 14.8249 1-4 EEL = -640.2315 VDWAALS = 2784.2560 - EELEC = -21239.9816 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60041.5027 - Density = 0.9899 - DV/DL = 65.4301 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 304.11 - SC_Etot= 16.1599 SC_EKtot= 6.3455 SC_EPtot = 9.8145 - SC_BOND= 2.7481 SC_ANGLE= 3.0004 SC_DIHED = 3.9038 - SC_14NB= 0.2613 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.83 PRESS = 0.0 - Etot = 82.7314 EKtot = 45.2851 EPtot = 66.8396 - BOND = 3.8220 ANGLE = 3.6440 DIHED = 3.4681 - 1-4 NB = 1.4503 1-4 EEL = 4.3515 VDWAALS = 66.8993 - EELEC = 105.8427 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 333.0871 - Density = 0.0055 - DV/DL = 13.0411 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 94.80 - SC_Etot= 3.1338 SC_EKtot= 1.9781 SC_EPtot = 2.3979 - SC_BOND= 1.4659 SC_ANGLE= 1.3207 SC_DIHED = 0.8968 - SC_14NB= 0.2235 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.83 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 64.7698 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3360 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 64.7698 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 251000 TIME(PS) = 522.000 TEMP(K) = 301.87 PRESS = 0.0 - Etot = -15408.0314 EKtot = 3562.9688 EPtot = -18971.0002 - BOND = 21.4134 ANGLE = 33.4409 DIHED = 9.9773 - 1-4 NB = 14.8593 1-4 EEL = -645.5167 VDWAALS = 2737.8405 - EELEC = -21143.0150 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59667.7042 - Density = 0.9948 - DV/DL = 78.2936 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 251000 TIME(PS) = 522.000 TEMP(K) = 302.19 PRESS = 0.0 - Etot = -15397.9269 EKtot = 3573.0732 EPtot = -18971.0002 - BOND = 21.4134 ANGLE = 33.4409 DIHED = 9.9773 - 1-4 NB = 14.8593 1-4 EEL = -645.5167 VDWAALS = 2737.8405 - EELEC = -21143.0150 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59667.7042 - Density = 0.9961 - DV/DL = 78.2936 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 560.28 - SC_Etot= 11.6905 SC_EKtot= 11.6905 SC_EPtot = 0.0000 - SC_BOND= 3.7869 SC_ANGLE= 3.6476 SC_DIHED = 4.8643 - SC_14NB= 0.1249 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 252000 TIME(PS) = 524.000 TEMP(K) = 304.00 PRESS = 0.0 - Etot = -15525.2149 EKtot = 3588.0659 EPtot = -19113.2808 - BOND = 23.8309 ANGLE = 27.8158 DIHED = 17.6849 - 1-4 NB = 12.3775 1-4 EEL = -641.1747 VDWAALS = 2748.5115 - EELEC = -21302.3267 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59327.3319 - Density = 1.0005 - DV/DL = 72.3063 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 252000 TIME(PS) = 524.000 TEMP(K) = 303.71 PRESS = 0.0 - Etot = -15522.3013 EKtot = 3590.9795 EPtot = -19113.2808 - BOND = 23.8309 ANGLE = 27.8158 DIHED = 17.6849 - 1-4 NB = 12.3775 1-4 EEL = -641.1747 VDWAALS = 2748.5115 - EELEC = -21302.3267 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59327.3319 - Density = 1.0018 - DV/DL = 72.3063 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 161.55 - SC_Etot= 3.3707 SC_EKtot= 3.3707 SC_EPtot = 0.0000 - SC_BOND= 4.5422 SC_ANGLE= 1.4291 SC_DIHED = 5.0133 - SC_14NB= 0.1714 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 253000 TIME(PS) = 526.000 TEMP(K) = 299.10 PRESS = 0.0 - Etot = -15659.7428 EKtot = 3530.2649 EPtot = -19190.0077 - BOND = 26.1463 ANGLE = 21.7382 DIHED = 15.8259 - 1-4 NB = 15.6093 1-4 EEL = -644.8751 VDWAALS = 2796.2790 - EELEC = -21420.7313 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59683.7528 - Density = 0.9946 - DV/DL = 67.6606 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 253000 TIME(PS) = 526.000 TEMP(K) = 299.19 PRESS = 0.0 - Etot = -15652.5025 EKtot = 3537.5051 EPtot = -19190.0077 - BOND = 26.1463 ANGLE = 21.7382 DIHED = 15.8259 - 1-4 NB = 15.6093 1-4 EEL = -644.8751 VDWAALS = 2796.2790 - EELEC = -21420.7313 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59683.7528 - Density = 0.9958 - DV/DL = 67.6606 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 393.50 - SC_Etot= 8.2105 SC_EKtot= 8.2105 SC_EPtot = 0.0000 - SC_BOND= 5.0747 SC_ANGLE= 1.7305 SC_DIHED = 4.5259 - SC_14NB= 0.4023 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 254000 TIME(PS) = 528.000 TEMP(K) = 294.94 PRESS = 0.0 - Etot = -15547.7381 EKtot = 3481.1641 EPtot = -19028.9021 - BOND = 21.5139 ANGLE = 13.9427 DIHED = 13.9088 - 1-4 NB = 15.0465 1-4 EEL = -638.5708 VDWAALS = 2712.5607 - EELEC = -21167.3040 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60014.1791 - Density = 0.9891 - DV/DL = 66.9269 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 254000 TIME(PS) = 528.000 TEMP(K) = 294.93 PRESS = 0.0 - Etot = -15541.6736 EKtot = 3487.2285 EPtot = -19028.9021 - BOND = 21.5139 ANGLE = 13.9427 DIHED = 13.9088 - 1-4 NB = 15.0465 1-4 EEL = -638.5708 VDWAALS = 2712.5607 - EELEC = -21167.3040 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60014.1791 - Density = 0.9903 - DV/DL = 66.9269 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 304.86 - SC_Etot= 6.3611 SC_EKtot= 6.3611 SC_EPtot = 0.0000 - SC_BOND= 0.5377 SC_ANGLE= 1.5052 SC_DIHED = 3.8298 - SC_14NB= 0.3879 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 255000 TIME(PS) = 530.000 TEMP(K) = 296.44 PRESS = 0.0 - Etot = -15415.1874 EKtot = 3498.8459 EPtot = -18914.0333 - BOND = 19.9643 ANGLE = 21.1835 DIHED = 18.8607 - 1-4 NB = 11.7476 1-4 EEL = -637.0162 VDWAALS = 2759.9683 - EELEC = -21108.7415 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60332.7902 - Density = 0.9839 - DV/DL = 62.1789 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 255000 TIME(PS) = 530.000 TEMP(K) = 296.38 PRESS = 0.0 - Etot = -15409.6801 EKtot = 3504.3533 EPtot = -18914.0333 - BOND = 19.9643 ANGLE = 21.1835 DIHED = 18.8607 - 1-4 NB = 11.7476 1-4 EEL = -637.0162 VDWAALS = 2759.9683 - EELEC = -21108.7415 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60332.7902 - Density = 0.9851 - DV/DL = 62.1789 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 291.32 - SC_Etot= 6.0785 SC_EKtot= 6.0785 SC_EPtot = 0.0000 - SC_BOND= 4.4841 SC_ANGLE= 2.5064 SC_DIHED = 3.4556 - SC_14NB= 0.0619 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 256000 TIME(PS) = 532.000 TEMP(K) = 302.61 PRESS = 0.0 - Etot = -15374.8284 EKtot = 3571.7156 EPtot = -18946.5440 - BOND = 25.2238 ANGLE = 17.6564 DIHED = 21.2625 - 1-4 NB = 13.8845 1-4 EEL = -630.9637 VDWAALS = 2729.6137 - EELEC = -21123.2212 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60346.1972 - Density = 0.9837 - DV/DL = 62.6837 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 256000 TIME(PS) = 532.000 TEMP(K) = 302.68 PRESS = 0.0 - Etot = -15367.6663 EKtot = 3578.8777 EPtot = -18946.5440 - BOND = 25.2238 ANGLE = 17.6564 DIHED = 21.2625 - 1-4 NB = 13.8845 1-4 EEL = -630.9637 VDWAALS = 2729.6137 - EELEC = -21123.2212 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60346.1972 - Density = 0.9849 - DV/DL = 62.6837 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 350.63 - SC_Etot= 7.3160 SC_EKtot= 7.3160 SC_EPtot = 0.0000 - SC_BOND= 3.7253 SC_ANGLE= 4.3767 SC_DIHED = 3.0820 - SC_14NB= 0.1292 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 257000 TIME(PS) = 534.000 TEMP(K) = 299.80 PRESS = 0.0 - Etot = -15458.3891 EKtot = 3538.5210 EPtot = -18996.9101 - BOND = 33.0908 ANGLE = 23.1016 DIHED = 17.8362 - 1-4 NB = 13.3845 1-4 EEL = -648.1352 VDWAALS = 2759.6141 - EELEC = -21195.8021 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60272.1459 - Density = 0.9849 - DV/DL = 72.3425 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 257000 TIME(PS) = 534.000 TEMP(K) = 299.55 PRESS = 0.0 - Etot = -15455.0652 EKtot = 3541.8450 EPtot = -18996.9101 - BOND = 33.0908 ANGLE = 23.1016 DIHED = 17.8362 - 1-4 NB = 13.3845 1-4 EEL = -648.1352 VDWAALS = 2759.6141 - EELEC = -21195.8021 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60272.1459 - Density = 0.9861 - DV/DL = 72.3425 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 175.69 - SC_Etot= 3.6658 SC_EKtot= 3.6658 SC_EPtot = 0.0000 - SC_BOND= 0.6976 SC_ANGLE= 1.1267 SC_DIHED = 2.7789 - SC_14NB= -0.0172 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 258000 TIME(PS) = 536.000 TEMP(K) = 296.68 PRESS = 0.0 - Etot = -15417.7879 EKtot = 3501.7190 EPtot = -18919.5069 - BOND = 22.6336 ANGLE = 28.1433 DIHED = 19.9443 - 1-4 NB = 15.9182 1-4 EEL = -637.1318 VDWAALS = 2597.6420 - EELEC = -20966.6564 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60333.3385 - Density = 0.9839 - DV/DL = 87.7917 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 258000 TIME(PS) = 536.000 TEMP(K) = 296.33 PRESS = 0.0 - Etot = -15415.8075 EKtot = 3503.6995 EPtot = -18919.5069 - BOND = 22.6336 ANGLE = 28.1433 DIHED = 19.9443 - 1-4 NB = 15.9182 1-4 EEL = -637.1318 VDWAALS = 2597.6420 - EELEC = -20966.6564 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60333.3385 - Density = 0.9851 - DV/DL = 87.7917 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 241.46 - SC_Etot= 5.0382 SC_EKtot= 5.0382 SC_EPtot = 0.0000 - SC_BOND= 3.0030 SC_ANGLE= 3.1206 SC_DIHED = 4.0669 - SC_14NB= 0.1665 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 259000 TIME(PS) = 538.000 TEMP(K) = 302.31 PRESS = 0.0 - Etot = -15397.5380 EKtot = 3568.1907 EPtot = -18965.7287 - BOND = 29.6199 ANGLE = 20.0508 DIHED = 14.2811 - 1-4 NB = 17.4401 1-4 EEL = -639.6771 VDWAALS = 2722.2631 - EELEC = -21129.7066 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60245.6936 - Density = 0.9853 - DV/DL = 64.6230 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 259000 TIME(PS) = 538.000 TEMP(K) = 302.18 PRESS = 0.0 - Etot = -15392.7758 EKtot = 3572.9529 EPtot = -18965.7287 - BOND = 29.6199 ANGLE = 20.0508 DIHED = 14.2811 - 1-4 NB = 17.4401 1-4 EEL = -639.6771 VDWAALS = 2722.2631 - EELEC = -21129.7066 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60245.6936 - Density = 0.9865 - DV/DL = 64.6230 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 248.03 - SC_Etot= 5.1754 SC_EKtot= 5.1754 SC_EPtot = 0.0000 - SC_BOND= 2.1157 SC_ANGLE= 2.6090 SC_DIHED = 2.8865 - SC_14NB= 0.5558 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.20339 - -| TI region 1 - - - NSTEP = 260000 TIME(PS) = 540.000 TEMP(K) = 297.13 PRESS = 0.0 - Etot = -15529.3604 EKtot = 3507.0352 EPtot = -19036.3955 - BOND = 19.8969 ANGLE = 27.2200 DIHED = 14.5977 - 1-4 NB = 14.4548 1-4 EEL = -631.9231 VDWAALS = 2901.6425 - EELEC = -21382.2843 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60412.8081 - Density = 0.9826 - DV/DL = 57.4674 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 260000 TIME(PS) = 540.000 TEMP(K) = 297.25 PRESS = 0.0 - Etot = -15521.7476 EKtot = 3514.6479 EPtot = -19036.3955 - BOND = 19.8969 ANGLE = 27.2200 DIHED = 14.5977 - 1-4 NB = 14.4548 1-4 EEL = -631.9231 VDWAALS = 2901.6425 - EELEC = -21382.2843 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60412.8081 - Density = 0.9838 - DV/DL = 57.4674 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 417.72 - SC_Etot= 8.7159 SC_EKtot= 8.7159 SC_EPtot = 0.0000 - SC_BOND= 4.4734 SC_ANGLE= 4.2677 SC_DIHED = 3.8919 - SC_14NB= 0.5382 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 261000 TIME(PS) = 542.000 TEMP(K) = 295.63 PRESS = 0.0 - Etot = -15461.5640 EKtot = 3489.3303 EPtot = -18950.8943 - BOND = 19.2847 ANGLE = 18.9346 DIHED = 17.1699 - 1-4 NB = 17.3272 1-4 EEL = -645.9001 VDWAALS = 2669.1016 - EELEC = -21046.8122 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60454.3257 - Density = 0.9819 - DV/DL = 70.0016 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 261000 TIME(PS) = 542.000 TEMP(K) = 295.81 PRESS = 0.0 - Etot = -15453.3072 EKtot = 3497.5872 EPtot = -18950.8943 - BOND = 19.2847 ANGLE = 18.9346 DIHED = 17.1699 - 1-4 NB = 17.3272 1-4 EEL = -645.9001 VDWAALS = 2669.1016 - EELEC = -21046.8122 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60454.3257 - Density = 0.9831 - DV/DL = 70.0016 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 401.68 - SC_Etot= 8.3813 SC_EKtot= 8.3813 SC_EPtot = 0.0000 - SC_BOND= 4.2104 SC_ANGLE= 2.0311 SC_DIHED = 3.4818 - SC_14NB= 0.1112 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 262000 TIME(PS) = 544.000 TEMP(K) = 297.06 PRESS = 0.0 - Etot = -15476.6904 EKtot = 3506.2227 EPtot = -18982.9130 - BOND = 22.6181 ANGLE = 25.1927 DIHED = 19.1147 - 1-4 NB = 14.1502 1-4 EEL = -644.2881 VDWAALS = 2735.7507 - EELEC = -21155.4512 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60542.9818 - Density = 0.9805 - DV/DL = 62.7040 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 262000 TIME(PS) = 544.000 TEMP(K) = 296.74 PRESS = 0.0 - Etot = -15474.3517 EKtot = 3508.5613 EPtot = -18982.9130 - BOND = 22.6181 ANGLE = 25.1927 DIHED = 19.1147 - 1-4 NB = 14.1502 1-4 EEL = -644.2881 VDWAALS = 2735.7507 - EELEC = -21155.4512 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60542.9818 - Density = 0.9817 - DV/DL = 62.7040 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 156.90 - SC_Etot= 3.2739 SC_EKtot= 3.2739 SC_EPtot = 0.0000 - SC_BOND= 0.9340 SC_ANGLE= 4.8226 SC_DIHED = 3.1541 - SC_14NB= 0.0773 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 263000 TIME(PS) = 546.000 TEMP(K) = 294.23 PRESS = 0.0 - Etot = -15390.1746 EKtot = 3472.7168 EPtot = -18862.8914 - BOND = 18.2042 ANGLE = 22.2991 DIHED = 16.3897 - 1-4 NB = 15.2476 1-4 EEL = -641.7174 VDWAALS = 2732.4791 - EELEC = -21025.7936 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59992.8613 - Density = 0.9894 - DV/DL = 85.8168 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 263000 TIME(PS) = 546.000 TEMP(K) = 293.86 PRESS = 0.0 - Etot = -15388.3507 EKtot = 3474.5408 EPtot = -18862.8914 - BOND = 18.2042 ANGLE = 22.2991 DIHED = 16.3897 - 1-4 NB = 15.2476 1-4 EEL = -641.7174 VDWAALS = 2732.4791 - EELEC = -21025.7936 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59992.8613 - Density = 0.9907 - DV/DL = 85.8168 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 155.52 - SC_Etot= 3.2449 SC_EKtot= 3.2449 SC_EPtot = 0.0000 - SC_BOND= 3.4145 SC_ANGLE= 1.2240 SC_DIHED = 3.8938 - SC_14NB= 0.3322 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 264000 TIME(PS) = 548.000 TEMP(K) = 298.40 PRESS = 0.0 - Etot = -15515.3079 EKtot = 3522.0427 EPtot = -19037.3506 - BOND = 23.3968 ANGLE = 22.3720 DIHED = 12.4220 - 1-4 NB = 14.7759 1-4 EEL = -638.3907 VDWAALS = 2829.8372 - EELEC = -21301.7638 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59717.6160 - Density = 0.9940 - DV/DL = 46.2083 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 264000 TIME(PS) = 548.000 TEMP(K) = 298.37 PRESS = 0.0 - Etot = -15509.4514 EKtot = 3527.8992 EPtot = -19037.3506 - BOND = 23.3968 ANGLE = 22.3720 DIHED = 12.4220 - 1-4 NB = 14.7759 1-4 EEL = -638.3907 VDWAALS = 2829.8372 - EELEC = -21301.7638 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59717.6160 - Density = 0.9952 - DV/DL = 46.2083 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 322.40 - SC_Etot= 6.7270 SC_EKtot= 6.7270 SC_EPtot = 0.0000 - SC_BOND= 4.1446 SC_ANGLE= 5.2955 SC_DIHED = 4.6981 - SC_14NB= 0.4150 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 265000 TIME(PS) = 550.000 TEMP(K) = 304.23 PRESS = 0.0 - Etot = -15425.1681 EKtot = 3590.8528 EPtot = -19016.0209 - BOND = 23.4613 ANGLE = 18.6438 DIHED = 16.3980 - 1-4 NB = 15.7177 1-4 EEL = -646.9971 VDWAALS = 2729.1041 - EELEC = -21172.3488 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59562.9896 - Density = 0.9966 - DV/DL = 63.1058 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 265000 TIME(PS) = 550.000 TEMP(K) = 304.36 PRESS = 0.0 - Etot = -15417.2934 EKtot = 3598.7275 EPtot = -19016.0209 - BOND = 23.4613 ANGLE = 18.6438 DIHED = 16.3980 - 1-4 NB = 15.7177 1-4 EEL = -646.9971 VDWAALS = 2729.1041 - EELEC = -21172.3488 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59562.9896 - Density = 0.9978 - DV/DL = 63.1058 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 399.50 - SC_Etot= 8.3357 SC_EKtot= 8.3357 SC_EPtot = 0.0000 - SC_BOND= 1.7300 SC_ANGLE= 1.6350 SC_DIHED = 4.3578 - SC_14NB= 0.1209 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 266000 TIME(PS) = 552.000 TEMP(K) = 301.08 PRESS = 0.0 - Etot = -15450.2273 EKtot = 3553.6501 EPtot = -19003.8774 - BOND = 28.3471 ANGLE = 23.4519 DIHED = 16.5823 - 1-4 NB = 14.0134 1-4 EEL = -639.9508 VDWAALS = 2663.7026 - EELEC = -21110.0240 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60613.4403 - Density = 0.9793 - DV/DL = 59.9577 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 266000 TIME(PS) = 552.000 TEMP(K) = 300.88 PRESS = 0.0 - Etot = -15446.3559 EKtot = 3557.5215 EPtot = -19003.8774 - BOND = 28.3471 ANGLE = 23.4519 DIHED = 16.5823 - 1-4 NB = 14.0134 1-4 EEL = -639.9508 VDWAALS = 2663.7026 - EELEC = -21110.0240 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60613.4403 - Density = 0.9805 - DV/DL = 59.9577 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 200.06 - SC_Etot= 4.1744 SC_EKtot= 4.1744 SC_EPtot = 0.0000 - SC_BOND= 2.7349 SC_ANGLE= 2.1438 SC_DIHED = 3.4386 - SC_14NB= 0.0598 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 267000 TIME(PS) = 554.000 TEMP(K) = 302.70 PRESS = 0.0 - Etot = -15421.5878 EKtot = 3572.6885 EPtot = -18994.2763 - BOND = 21.3500 ANGLE = 12.4337 DIHED = 20.5213 - 1-4 NB = 16.4176 1-4 EEL = -640.1841 VDWAALS = 2761.2609 - EELEC = -21186.0757 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60410.2963 - Density = 0.9826 - DV/DL = 57.9633 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 267000 TIME(PS) = 554.000 TEMP(K) = 302.52 PRESS = 0.0 - Etot = -15417.3198 EKtot = 3576.9565 EPtot = -18994.2763 - BOND = 21.3500 ANGLE = 12.4337 DIHED = 20.5213 - 1-4 NB = 16.4176 1-4 EEL = -640.1841 VDWAALS = 2761.2609 - EELEC = -21186.0757 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60410.2963 - Density = 0.9838 - DV/DL = 57.9633 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 308.97 - SC_Etot= 6.4468 SC_EKtot= 6.4468 SC_EPtot = 0.0000 - SC_BOND= 1.6569 SC_ANGLE= 2.5834 SC_DIHED = 2.8086 - SC_14NB= 0.2292 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 268000 TIME(PS) = 556.000 TEMP(K) = 295.42 PRESS = 0.0 - Etot = -15468.3567 EKtot = 3486.8665 EPtot = -18955.2231 - BOND = 20.7473 ANGLE = 16.6265 DIHED = 21.0318 - 1-4 NB = 12.9180 1-4 EEL = -630.2780 VDWAALS = 2766.3389 - EELEC = -21162.6077 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60162.0791 - Density = 0.9867 - DV/DL = 72.4702 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 268000 TIME(PS) = 556.000 TEMP(K) = 295.14 PRESS = 0.0 - Etot = -15465.6018 EKtot = 3489.6213 EPtot = -18955.2231 - BOND = 20.7473 ANGLE = 16.6265 DIHED = 21.0318 - 1-4 NB = 12.9180 1-4 EEL = -630.2780 VDWAALS = 2766.3389 - EELEC = -21162.6077 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60162.0791 - Density = 0.9879 - DV/DL = 72.4702 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 225.87 - SC_Etot= 4.7129 SC_EKtot= 4.7129 SC_EPtot = 0.0000 - SC_BOND= 1.2502 SC_ANGLE= 2.1475 SC_DIHED = 2.8549 - SC_14NB= 0.0988 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 269000 TIME(PS) = 558.000 TEMP(K) = 298.23 PRESS = 0.0 - Etot = -15444.7623 EKtot = 3519.9609 EPtot = -18964.7232 - BOND = 21.1764 ANGLE = 18.6948 DIHED = 15.5060 - 1-4 NB = 12.5334 1-4 EEL = -635.3930 VDWAALS = 2718.6600 - EELEC = -21115.9009 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60451.1522 - Density = 0.9819 - DV/DL = 83.5714 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 269000 TIME(PS) = 558.000 TEMP(K) = 298.18 PRESS = 0.0 - Etot = -15439.1136 EKtot = 3525.6096 EPtot = -18964.7232 - BOND = 21.1764 ANGLE = 18.6948 DIHED = 15.5060 - 1-4 NB = 12.5334 1-4 EEL = -635.3930 VDWAALS = 2718.6600 - EELEC = -21115.9009 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60451.1522 - Density = 0.9832 - DV/DL = 83.5714 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 395.77 - SC_Etot= 8.2580 SC_EKtot= 8.2580 SC_EPtot = 0.0000 - SC_BOND= 1.8063 SC_ANGLE= 3.7193 SC_DIHED = 3.1634 - SC_14NB= 0.1054 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.06990 - -| TI region 1 - - - NSTEP = 270000 TIME(PS) = 560.000 TEMP(K) = 299.37 PRESS = 0.0 - Etot = -15490.8711 EKtot = 3533.4150 EPtot = -19024.2862 - BOND = 19.7888 ANGLE = 18.5842 DIHED = 19.4840 - 1-4 NB = 16.2800 1-4 EEL = -649.6774 VDWAALS = 2881.3465 - EELEC = -21330.0922 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59708.2117 - Density = 0.9942 - DV/DL = 82.4072 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 270000 TIME(PS) = 560.000 TEMP(K) = 299.29 PRESS = 0.0 - Etot = -15485.4922 EKtot = 3538.7939 EPtot = -19024.2862 - BOND = 19.7888 ANGLE = 18.5842 DIHED = 19.4840 - 1-4 NB = 16.2800 1-4 EEL = -649.6774 VDWAALS = 2881.3465 - EELEC = -21330.0922 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59708.2117 - Density = 0.9954 - DV/DL = 82.4072 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 296.03 - SC_Etot= 6.1768 SC_EKtot= 6.1768 SC_EPtot = 0.0000 - SC_BOND= 2.1379 SC_ANGLE= 4.1546 SC_DIHED = 2.8252 - SC_14NB= -0.0671 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 271000 TIME(PS) = 562.000 TEMP(K) = 303.93 PRESS = 0.0 - Etot = -15452.2101 EKtot = 3587.2510 EPtot = -19039.4611 - BOND = 22.1676 ANGLE = 21.4119 DIHED = 23.6423 - 1-4 NB = 15.3565 1-4 EEL = -640.5140 VDWAALS = 2759.7418 - EELEC = -21241.2672 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60734.9049 - Density = 0.9774 - DV/DL = 52.3813 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 271000 TIME(PS) = 562.000 TEMP(K) = 303.72 PRESS = 0.0 - Etot = -15448.3883 EKtot = 3591.0728 EPtot = -19039.4611 - BOND = 22.1676 ANGLE = 21.4119 DIHED = 23.6423 - 1-4 NB = 15.3565 1-4 EEL = -640.5140 VDWAALS = 2759.7418 - EELEC = -21241.2672 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60734.9049 - Density = 0.9786 - DV/DL = 52.3813 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 267.43 - SC_Etot= 5.5800 SC_EKtot= 5.5800 SC_EPtot = 0.0000 - SC_BOND= 3.3305 SC_ANGLE= 2.3961 SC_DIHED = 3.2955 - SC_14NB= 0.3085 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 272000 TIME(PS) = 564.000 TEMP(K) = 299.34 PRESS = 0.0 - Etot = -15438.7951 EKtot = 3533.0652 EPtot = -18971.8603 - BOND = 24.7071 ANGLE = 24.6351 DIHED = 24.7585 - 1-4 NB = 13.7435 1-4 EEL = -644.9694 VDWAALS = 2766.2091 - EELEC = -21180.9442 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61355.2171 - Density = 0.9675 - DV/DL = 60.5807 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 272000 TIME(PS) = 564.000 TEMP(K) = 299.13 PRESS = 0.0 - Etot = -15435.0617 EKtot = 3536.7986 EPtot = -18971.8603 - BOND = 24.7071 ANGLE = 24.6351 DIHED = 24.7585 - 1-4 NB = 13.7435 1-4 EEL = -644.9694 VDWAALS = 2766.2091 - EELEC = -21180.9442 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61355.2171 - Density = 0.9687 - DV/DL = 60.5807 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 235.36 - SC_Etot= 4.9108 SC_EKtot= 4.9108 SC_EPtot = 0.0000 - SC_BOND= 1.5505 SC_ANGLE= 3.9343 SC_DIHED = 3.0049 - SC_14NB= 0.0991 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 273000 TIME(PS) = 566.000 TEMP(K) = 298.16 PRESS = 0.0 - Etot = -15378.4185 EKtot = 3519.1736 EPtot = -18897.5921 - BOND = 20.7320 ANGLE = 20.4921 DIHED = 20.4288 - 1-4 NB = 15.1886 1-4 EEL = -638.9841 VDWAALS = 2854.1794 - EELEC = -21189.6289 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60494.6802 - Density = 0.9812 - DV/DL = 86.5468 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 273000 TIME(PS) = 566.000 TEMP(K) = 297.89 PRESS = 0.0 - Etot = -15375.4102 EKtot = 3522.1819 EPtot = -18897.5921 - BOND = 20.7320 ANGLE = 20.4921 DIHED = 20.4288 - 1-4 NB = 15.1886 1-4 EEL = -638.9841 VDWAALS = 2854.1794 - EELEC = -21189.6289 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60494.6802 - Density = 0.9824 - DV/DL = 86.5468 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 244.39 - SC_Etot= 5.0993 SC_EKtot= 5.0993 SC_EPtot = 0.0000 - SC_BOND= 2.3428 SC_ANGLE= 2.3207 SC_DIHED = 3.9260 - SC_14NB= 0.2122 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 274000 TIME(PS) = 568.000 TEMP(K) = 295.72 PRESS = 0.0 - Etot = -15535.7753 EKtot = 3490.3801 EPtot = -19026.1554 - BOND = 23.1962 ANGLE = 21.4533 DIHED = 14.7882 - 1-4 NB = 13.4071 1-4 EEL = -640.6477 VDWAALS = 2739.6756 - EELEC = -21198.0280 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60395.8232 - Density = 0.9828 - DV/DL = 75.5718 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 274000 TIME(PS) = 568.000 TEMP(K) = 295.54 PRESS = 0.0 - Etot = -15531.6937 EKtot = 3494.4617 EPtot = -19026.1554 - BOND = 23.1962 ANGLE = 21.4533 DIHED = 14.7882 - 1-4 NB = 13.4071 1-4 EEL = -640.6477 VDWAALS = 2739.6756 - EELEC = -21198.0280 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60395.8232 - Density = 0.9841 - DV/DL = 75.5718 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 266.05 - SC_Etot= 5.5514 SC_EKtot= 5.5514 SC_EPtot = 0.0000 - SC_BOND= 0.9799 SC_ANGLE= 2.1675 SC_DIHED = 4.1255 - SC_14NB= 0.1727 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 275000 TIME(PS) = 570.000 TEMP(K) = 295.96 PRESS = 0.0 - Etot = -15594.0442 EKtot = 3493.1970 EPtot = -19087.2412 - BOND = 26.0165 ANGLE = 24.7872 DIHED = 18.6013 - 1-4 NB = 12.6818 1-4 EEL = -640.5576 VDWAALS = 2788.6959 - EELEC = -21317.4661 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59915.5968 - Density = 0.9907 - DV/DL = 73.2300 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 275000 TIME(PS) = 570.000 TEMP(K) = 295.67 PRESS = 0.0 - Etot = -15591.3364 EKtot = 3495.9048 EPtot = -19087.2412 - BOND = 26.0165 ANGLE = 24.7872 DIHED = 18.6013 - 1-4 NB = 12.6818 1-4 EEL = -640.5576 VDWAALS = 2788.6959 - EELEC = -21317.4661 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59915.5968 - Density = 0.9919 - DV/DL = 73.2300 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 146.68 - SC_Etot= 3.0605 SC_EKtot= 3.0605 SC_EPtot = 0.0000 - SC_BOND= 1.7823 SC_ANGLE= 3.2327 SC_DIHED = 3.8896 - SC_14NB= 0.1884 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 276000 TIME(PS) = 572.000 TEMP(K) = 303.32 PRESS = 0.0 - Etot = -15452.2744 EKtot = 3580.1167 EPtot = -19032.3911 - BOND = 24.0582 ANGLE = 15.5648 DIHED = 17.3646 - 1-4 NB = 14.7653 1-4 EEL = -647.6503 VDWAALS = 2781.5950 - EELEC = -21238.0888 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59904.8225 - Density = 0.9909 - DV/DL = 65.6008 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 276000 TIME(PS) = 572.000 TEMP(K) = 303.39 PRESS = 0.0 - Etot = -15445.1982 EKtot = 3587.1929 EPtot = -19032.3911 - BOND = 24.0582 ANGLE = 15.5648 DIHED = 17.3646 - 1-4 NB = 14.7653 1-4 EEL = -647.6503 VDWAALS = 2781.5950 - EELEC = -21238.0888 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59904.8225 - Density = 0.9921 - DV/DL = 65.6008 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 364.49 - SC_Etot= 7.6052 SC_EKtot= 7.6052 SC_EPtot = 0.0000 - SC_BOND= 8.0143 SC_ANGLE= 4.4269 SC_DIHED = 3.9766 - SC_14NB= 0.0559 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 277000 TIME(PS) = 574.000 TEMP(K) = 300.50 PRESS = 0.0 - Etot = -15482.9761 EKtot = 3546.7815 EPtot = -19029.7576 - BOND = 18.9748 ANGLE = 17.1046 DIHED = 22.8216 - 1-4 NB = 15.5315 1-4 EEL = -643.0037 VDWAALS = 2813.2470 - EELEC = -21274.4335 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59924.7961 - Density = 0.9906 - DV/DL = 60.3915 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 277000 TIME(PS) = 574.000 TEMP(K) = 300.28 PRESS = 0.0 - Etot = -15479.2730 EKtot = 3550.4846 EPtot = -19029.7576 - BOND = 18.9748 ANGLE = 17.1046 DIHED = 22.8216 - 1-4 NB = 15.5315 1-4 EEL = -643.0037 VDWAALS = 2813.2470 - EELEC = -21274.4335 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59924.7961 - Density = 0.9918 - DV/DL = 60.3915 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 183.30 - SC_Etot= 3.8247 SC_EKtot= 3.8247 SC_EPtot = 0.0000 - SC_BOND= 2.3860 SC_ANGLE= 2.0485 SC_DIHED = 3.3148 - SC_14NB= 0.1222 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 278000 TIME(PS) = 576.000 TEMP(K) = 295.75 PRESS = 0.0 - Etot = -15545.0569 EKtot = 3490.6848 EPtot = -19035.7417 - BOND = 22.7475 ANGLE = 20.3739 DIHED = 18.0557 - 1-4 NB = 13.6467 1-4 EEL = -639.5169 VDWAALS = 2872.9886 - EELEC = -21344.0373 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60106.7485 - Density = 0.9876 - DV/DL = 76.5351 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 278000 TIME(PS) = 576.000 TEMP(K) = 295.56 PRESS = 0.0 - Etot = -15541.0686 EKtot = 3494.6731 EPtot = -19035.7417 - BOND = 22.7475 ANGLE = 20.3739 DIHED = 18.0557 - 1-4 NB = 13.6467 1-4 EEL = -639.5169 VDWAALS = 2872.9886 - EELEC = -21344.0373 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60106.7485 - Density = 0.9888 - DV/DL = 76.5351 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 195.82 - SC_Etot= 4.0859 SC_EKtot= 4.0859 SC_EPtot = 0.0000 - SC_BOND= 1.3524 SC_ANGLE= 3.5348 SC_DIHED = 4.7265 - SC_14NB= 0.3777 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 279000 TIME(PS) = 578.000 TEMP(K) = 303.81 PRESS = 0.0 - Etot = -15406.6165 EKtot = 3585.8633 EPtot = -18992.4798 - BOND = 16.3435 ANGLE = 20.8861 DIHED = 14.3120 - 1-4 NB = 13.9450 1-4 EEL = -635.0569 VDWAALS = 2707.5962 - EELEC = -21130.5058 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60071.4394 - Density = 0.9882 - DV/DL = 64.2138 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 279000 TIME(PS) = 578.000 TEMP(K) = 303.57 PRESS = 0.0 - Etot = -15403.1419 EKtot = 3589.3379 EPtot = -18992.4798 - BOND = 16.3435 ANGLE = 20.8861 DIHED = 14.3120 - 1-4 NB = 13.9450 1-4 EEL = -635.0569 VDWAALS = 2707.5962 - EELEC = -21130.5058 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60071.4394 - Density = 0.9894 - DV/DL = 64.2138 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 192.82 - SC_Etot= 4.0234 SC_EKtot= 4.0234 SC_EPtot = 0.0000 - SC_BOND= 2.0477 SC_ANGLE= 3.6433 SC_DIHED = 5.0677 - SC_14NB= 0.4655 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.09193 - -| TI region 1 - - - NSTEP = 280000 TIME(PS) = 580.000 TEMP(K) = 296.95 PRESS = 0.0 - Etot = -15545.0523 EKtot = 3504.8306 EPtot = -19049.8828 - BOND = 23.4801 ANGLE = 16.8686 DIHED = 22.1177 - 1-4 NB = 13.1000 1-4 EEL = -638.6303 VDWAALS = 2877.7884 - EELEC = -21364.6074 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59824.1216 - Density = 0.9922 - DV/DL = 86.4423 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 280000 TIME(PS) = 580.000 TEMP(K) = 296.92 PRESS = 0.0 - Etot = -15539.1978 EKtot = 3510.6851 EPtot = -19049.8828 - BOND = 23.4801 ANGLE = 16.8686 DIHED = 22.1177 - 1-4 NB = 13.1000 1-4 EEL = -638.6303 VDWAALS = 2877.7884 - EELEC = -21364.6074 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59824.1216 - Density = 0.9935 - DV/DL = 86.4423 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 289.42 - SC_Etot= 6.0388 SC_EKtot= 6.0388 SC_EPtot = 0.0000 - SC_BOND= 1.3073 SC_ANGLE= 1.4079 SC_DIHED = 3.8785 - SC_14NB= 0.3080 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 281000 TIME(PS) = 582.000 TEMP(K) = 297.38 PRESS = 0.0 - Etot = -15547.2981 EKtot = 3509.9934 EPtot = -19057.2915 - BOND = 24.7967 ANGLE = 18.7490 DIHED = 18.9892 - 1-4 NB = 14.8722 1-4 EEL = -641.7706 VDWAALS = 2750.1703 - EELEC = -21243.0982 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59311.6431 - Density = 1.0008 - DV/DL = 59.5717 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 281000 TIME(PS) = 582.000 TEMP(K) = 297.33 PRESS = 0.0 - Etot = -15541.7700 EKtot = 3515.5215 EPtot = -19057.2915 - BOND = 24.7967 ANGLE = 18.7490 DIHED = 18.9892 - 1-4 NB = 14.8722 1-4 EEL = -641.7706 VDWAALS = 2750.1703 - EELEC = -21243.0982 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59311.6431 - Density = 1.0020 - DV/DL = 59.5717 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 314.01 - SC_Etot= 6.5520 SC_EKtot= 6.5520 SC_EPtot = 0.0000 - SC_BOND= 4.0473 SC_ANGLE= 3.1810 SC_DIHED = 3.7492 - SC_14NB= 0.2258 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 282000 TIME(PS) = 584.000 TEMP(K) = 302.58 PRESS = 0.0 - Etot = -15412.4972 EKtot = 3571.2827 EPtot = -18983.7799 - BOND = 22.6359 ANGLE = 23.1703 DIHED = 24.9650 - 1-4 NB = 12.3474 1-4 EEL = -636.6794 VDWAALS = 2734.2693 - EELEC = -21164.4883 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60213.3840 - Density = 0.9858 - DV/DL = 81.7361 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 282000 TIME(PS) = 584.000 TEMP(K) = 302.41 PRESS = 0.0 - Etot = -15408.1300 EKtot = 3575.6499 EPtot = -18983.7799 - BOND = 22.6359 ANGLE = 23.1703 DIHED = 24.9650 - 1-4 NB = 12.3474 1-4 EEL = -636.6794 VDWAALS = 2734.2693 - EELEC = -21164.4883 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60213.3840 - Density = 0.9870 - DV/DL = 81.7361 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 232.28 - SC_Etot= 4.8467 SC_EKtot= 4.8467 SC_EPtot = 0.0000 - SC_BOND= 3.2721 SC_ANGLE= 2.8082 SC_DIHED = 4.2560 - SC_14NB= 0.1063 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 283000 TIME(PS) = 586.000 TEMP(K) = 302.38 PRESS = 0.0 - Etot = -15485.4682 EKtot = 3568.9146 EPtot = -19054.3828 - BOND = 27.5484 ANGLE = 20.1165 DIHED = 10.1396 - 1-4 NB = 13.4137 1-4 EEL = -637.0408 VDWAALS = 2942.3428 - EELEC = -21430.9028 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60203.9720 - Density = 0.9860 - DV/DL = 66.7879 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 283000 TIME(PS) = 586.000 TEMP(K) = 302.11 PRESS = 0.0 - Etot = -15482.2465 EKtot = 3572.1362 EPtot = -19054.3828 - BOND = 27.5484 ANGLE = 20.1165 DIHED = 10.1396 - 1-4 NB = 13.4137 1-4 EEL = -637.0408 VDWAALS = 2942.3428 - EELEC = -21430.9028 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60203.9720 - Density = 0.9872 - DV/DL = 66.7879 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 222.42 - SC_Etot= 4.6409 SC_EKtot= 4.6409 SC_EPtot = 0.0000 - SC_BOND= 2.8433 SC_ANGLE= 4.7707 SC_DIHED = 3.8823 - SC_14NB= 0.2030 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 284000 TIME(PS) = 588.000 TEMP(K) = 300.45 PRESS = 0.0 - Etot = -15453.5102 EKtot = 3546.1636 EPtot = -18999.6738 - BOND = 23.7018 ANGLE = 20.7666 DIHED = 16.0733 - 1-4 NB = 14.4238 1-4 EEL = -642.2300 VDWAALS = 2863.1450 - EELEC = -21295.5543 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60210.0692 - Density = 0.9859 - DV/DL = 73.4304 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 284000 TIME(PS) = 588.000 TEMP(K) = 300.32 PRESS = 0.0 - Etot = -15448.7099 EKtot = 3550.9639 EPtot = -18999.6738 - BOND = 23.7018 ANGLE = 20.7666 DIHED = 16.0733 - 1-4 NB = 14.4238 1-4 EEL = -642.2300 VDWAALS = 2863.1450 - EELEC = -21295.5543 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60210.0692 - Density = 0.9871 - DV/DL = 73.4304 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 251.06 - SC_Etot= 5.2385 SC_EKtot= 5.2385 SC_EPtot = 0.0000 - SC_BOND= 1.4358 SC_ANGLE= 7.9239 SC_DIHED = 3.3721 - SC_14NB= 1.2853 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 285000 TIME(PS) = 590.000 TEMP(K) = 305.46 PRESS = 0.0 - Etot = -15360.4091 EKtot = 3605.2917 EPtot = -18965.7008 - BOND = 27.0101 ANGLE = 16.8880 DIHED = 14.5684 - 1-4 NB = 15.8619 1-4 EEL = -642.0733 VDWAALS = 2762.0613 - EELEC = -21160.0172 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60125.4602 - Density = 0.9873 - DV/DL = 81.7999 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 285000 TIME(PS) = 590.000 TEMP(K) = 305.18 PRESS = 0.0 - Etot = -15357.3287 EKtot = 3608.3721 EPtot = -18965.7008 - BOND = 27.0101 ANGLE = 16.8880 DIHED = 14.5684 - 1-4 NB = 15.8619 1-4 EEL = -642.0733 VDWAALS = 2762.0613 - EELEC = -21160.0172 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60125.4602 - Density = 0.9885 - DV/DL = 81.7999 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 195.34 - SC_Etot= 4.0759 SC_EKtot= 4.0759 SC_EPtot = 0.0000 - SC_BOND= 3.0424 SC_ANGLE= 2.0560 SC_DIHED = 3.6975 - SC_14NB= 0.5090 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 286000 TIME(PS) = 592.000 TEMP(K) = 301.44 PRESS = 0.0 - Etot = -15470.1104 EKtot = 3557.8354 EPtot = -19027.9458 - BOND = 17.6438 ANGLE = 14.7835 DIHED = 20.5685 - 1-4 NB = 15.1259 1-4 EEL = -644.5998 VDWAALS = 2807.1656 - EELEC = -21258.6333 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59684.1079 - Density = 0.9946 - DV/DL = 65.1765 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 286000 TIME(PS) = 592.000 TEMP(K) = 301.36 PRESS = 0.0 - Etot = -15464.7266 EKtot = 3563.2192 EPtot = -19027.9458 - BOND = 17.6438 ANGLE = 14.7835 DIHED = 20.5685 - 1-4 NB = 15.1259 1-4 EEL = -644.5998 VDWAALS = 2807.1656 - EELEC = -21258.6333 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59684.1079 - Density = 0.9958 - DV/DL = 65.1765 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 282.49 - SC_Etot= 5.8943 SC_EKtot= 5.8943 SC_EPtot = 0.0000 - SC_BOND= 1.7021 SC_ANGLE= 2.7566 SC_DIHED = 2.6864 - SC_14NB= 0.2090 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 287000 TIME(PS) = 594.000 TEMP(K) = 294.89 PRESS = 0.0 - Etot = -15495.5792 EKtot = 3480.5952 EPtot = -18976.1744 - BOND = 23.7913 ANGLE = 17.1572 DIHED = 23.2369 - 1-4 NB = 15.0525 1-4 EEL = -646.7485 VDWAALS = 2745.2913 - EELEC = -21153.9552 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59864.5849 - Density = 0.9916 - DV/DL = 44.9153 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 287000 TIME(PS) = 594.000 TEMP(K) = 294.98 PRESS = 0.0 - Etot = -15488.3756 EKtot = 3487.7988 EPtot = -18976.1744 - BOND = 23.7913 ANGLE = 17.1572 DIHED = 23.2369 - 1-4 NB = 15.0525 1-4 EEL = -646.7485 VDWAALS = 2745.2913 - EELEC = -21153.9552 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59864.5849 - Density = 0.9928 - DV/DL = 44.9153 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 357.54 - SC_Etot= 7.4602 SC_EKtot= 7.4602 SC_EPtot = 0.0000 - SC_BOND= 2.7440 SC_ANGLE= 1.9675 SC_DIHED = 4.5462 - SC_14NB= 0.5788 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 288000 TIME(PS) = 596.000 TEMP(K) = 302.73 PRESS = 0.0 - Etot = -15585.3653 EKtot = 3573.1365 EPtot = -19158.5017 - BOND = 16.8994 ANGLE = 15.3775 DIHED = 11.8597 - 1-4 NB = 15.3297 1-4 EEL = -642.9022 VDWAALS = 2878.0775 - EELEC = -21453.1435 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60208.8421 - Density = 0.9859 - DV/DL = 64.7973 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 288000 TIME(PS) = 596.000 TEMP(K) = 302.82 PRESS = 0.0 - Etot = -15578.0735 EKtot = 3580.4282 EPtot = -19158.5017 - BOND = 16.8994 ANGLE = 15.3775 DIHED = 11.8597 - 1-4 NB = 15.3297 1-4 EEL = -642.9022 VDWAALS = 2878.0775 - EELEC = -21453.1435 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60208.8421 - Density = 0.9871 - DV/DL = 64.7973 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 375.80 - SC_Etot= 7.8413 SC_EKtot= 7.8413 SC_EPtot = 0.0000 - SC_BOND= 2.6420 SC_ANGLE= 2.0112 SC_DIHED = 4.1857 - SC_14NB= 0.5946 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 289000 TIME(PS) = 598.000 TEMP(K) = 297.79 PRESS = 0.0 - Etot = -15573.8379 EKtot = 3514.7419 EPtot = -19088.5799 - BOND = 21.3472 ANGLE = 18.1783 DIHED = 17.4551 - 1-4 NB = 15.7085 1-4 EEL = -644.4465 VDWAALS = 2847.8895 - EELEC = -21364.7121 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60032.5909 - Density = 0.9888 - DV/DL = 72.7352 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 289000 TIME(PS) = 598.000 TEMP(K) = 297.63 PRESS = 0.0 - Etot = -15569.5113 EKtot = 3519.0686 EPtot = -19088.5799 - BOND = 21.3472 ANGLE = 18.1783 DIHED = 17.4551 - 1-4 NB = 15.7085 1-4 EEL = -644.4465 VDWAALS = 2847.8895 - EELEC = -21364.7121 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60032.5909 - Density = 0.9900 - DV/DL = 72.7352 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 258.17 - SC_Etot= 5.3869 SC_EKtot= 5.3869 SC_EPtot = 0.0000 - SC_BOND= 2.8962 SC_ANGLE= 3.5560 SC_DIHED = 3.3868 - SC_14NB= 0.0654 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.12454 - -| TI region 1 - - - NSTEP = 290000 TIME(PS) = 600.000 TEMP(K) = 292.55 PRESS = 0.0 - Etot = -15625.6053 EKtot = 3452.9321 EPtot = -19078.5374 - BOND = 15.9272 ANGLE = 20.8146 DIHED = 20.6311 - 1-4 NB = 17.2784 1-4 EEL = -643.4581 VDWAALS = 2751.4081 - EELEC = -21261.1386 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59995.9066 - Density = 0.9894 - DV/DL = 78.4165 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 290000 TIME(PS) = 600.000 TEMP(K) = 292.58 PRESS = 0.0 - Etot = -15619.0913 EKtot = 3459.4460 EPtot = -19078.5374 - BOND = 15.9272 ANGLE = 20.8146 DIHED = 20.6311 - 1-4 NB = 17.2784 1-4 EEL = -643.4581 VDWAALS = 2751.4081 - EELEC = -21261.1386 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59995.9066 - Density = 0.9906 - DV/DL = 78.4165 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 342.70 - SC_Etot= 7.1507 SC_EKtot= 7.1507 SC_EPtot = 0.0000 - SC_BOND= 4.0708 SC_ANGLE= 5.3023 SC_DIHED = 2.8546 - SC_14NB= -0.1199 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 291000 TIME(PS) = 602.000 TEMP(K) = 301.41 PRESS = 0.0 - Etot = -15316.2718 EKtot = 3557.5688 EPtot = -18873.8407 - BOND = 19.3342 ANGLE = 24.2399 DIHED = 17.5958 - 1-4 NB = 15.9394 1-4 EEL = -639.3894 VDWAALS = 2864.3555 - EELEC = -21175.9161 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60224.8013 - Density = 0.9856 - DV/DL = 48.7169 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 291000 TIME(PS) = 602.000 TEMP(K) = 301.40 PRESS = 0.0 - Etot = -15310.1102 EKtot = 3563.7305 EPtot = -18873.8407 - BOND = 19.3342 ANGLE = 24.2399 DIHED = 17.5958 - 1-4 NB = 15.9394 1-4 EEL = -639.3894 VDWAALS = 2864.3555 - EELEC = -21175.9161 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60224.8013 - Density = 0.9868 - DV/DL = 48.7169 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 311.86 - SC_Etot= 6.5072 SC_EKtot= 6.5072 SC_EPtot = 0.0000 - SC_BOND= 0.7432 SC_ANGLE= 1.0705 SC_DIHED = 4.7590 - SC_14NB= 0.0579 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 292000 TIME(PS) = 604.000 TEMP(K) = 297.35 PRESS = 0.0 - Etot = -15486.3365 EKtot = 3509.5767 EPtot = -18995.9132 - BOND = 35.0051 ANGLE = 20.1039 DIHED = 14.6026 - 1-4 NB = 15.1734 1-4 EEL = -639.1832 VDWAALS = 2823.5241 - EELEC = -21265.1392 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59859.7649 - Density = 0.9916 - DV/DL = 69.7153 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 292000 TIME(PS) = 604.000 TEMP(K) = 297.37 PRESS = 0.0 - Etot = -15479.9312 EKtot = 3515.9819 EPtot = -18995.9132 - BOND = 35.0051 ANGLE = 20.1039 DIHED = 14.6026 - 1-4 NB = 15.1734 1-4 EEL = -639.1832 VDWAALS = 2823.5241 - EELEC = -21265.1392 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59859.7649 - Density = 0.9929 - DV/DL = 69.7153 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 380.15 - SC_Etot= 7.9321 SC_EKtot= 7.9321 SC_EPtot = 0.0000 - SC_BOND= 3.3711 SC_ANGLE= 1.3321 SC_DIHED = 4.9915 - SC_14NB= 0.0280 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 293000 TIME(PS) = 606.000 TEMP(K) = 291.97 PRESS = 0.0 - Etot = -15616.0087 EKtot = 3446.1167 EPtot = -19062.1254 - BOND = 19.5208 ANGLE = 16.2484 DIHED = 16.2952 - 1-4 NB = 12.1203 1-4 EEL = -635.6767 VDWAALS = 2802.3150 - EELEC = -21292.9485 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60578.3208 - Density = 0.9799 - DV/DL = 62.9480 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 293000 TIME(PS) = 606.000 TEMP(K) = 291.91 PRESS = 0.0 - Etot = -15610.6425 EKtot = 3451.4829 EPtot = -19062.1254 - BOND = 19.5208 ANGLE = 16.2484 DIHED = 16.2952 - 1-4 NB = 12.1203 1-4 EEL = -635.6767 VDWAALS = 2802.3150 - EELEC = -21292.9485 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60578.3208 - Density = 0.9811 - DV/DL = 62.9480 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 391.90 - SC_Etot= 8.1773 SC_EKtot= 8.1773 SC_EPtot = 0.0000 - SC_BOND= 5.0157 SC_ANGLE= 4.8799 SC_DIHED = 7.4746 - SC_14NB= 0.0303 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 294000 TIME(PS) = 608.000 TEMP(K) = 300.82 PRESS = 0.0 - Etot = -15427.3043 EKtot = 3550.5195 EPtot = -18977.8238 - BOND = 21.4893 ANGLE = 20.3156 DIHED = 17.5058 - 1-4 NB = 16.8252 1-4 EEL = -644.9688 VDWAALS = 2678.7721 - EELEC = -21087.7631 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60406.8721 - Density = 0.9827 - DV/DL = 82.5219 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 294000 TIME(PS) = 608.000 TEMP(K) = 300.88 PRESS = 0.0 - Etot = -15420.2413 EKtot = 3557.5825 EPtot = -18977.8238 - BOND = 21.4893 ANGLE = 20.3156 DIHED = 17.5058 - 1-4 NB = 16.8252 1-4 EEL = -644.9688 VDWAALS = 2678.7721 - EELEC = -21087.7631 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60406.8721 - Density = 0.9839 - DV/DL = 82.5219 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 360.69 - SC_Etot= 7.5260 SC_EKtot= 7.5260 SC_EPtot = 0.0000 - SC_BOND= 1.0333 SC_ANGLE= 1.6573 SC_DIHED = 3.7228 - SC_14NB= 0.5353 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 295000 TIME(PS) = 610.000 TEMP(K) = 292.74 PRESS = 0.0 - Etot = -15575.0647 EKtot = 3455.2068 EPtot = -19030.2715 - BOND = 20.6664 ANGLE = 23.5965 DIHED = 10.7707 - 1-4 NB = 14.0336 1-4 EEL = -640.2592 VDWAALS = 2822.2407 - EELEC = -21281.3203 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60209.1018 - Density = 0.9859 - DV/DL = 68.0352 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 295000 TIME(PS) = 610.000 TEMP(K) = 292.46 PRESS = 0.0 - Etot = -15572.2786 EKtot = 3457.9929 EPtot = -19030.2715 - BOND = 20.6664 ANGLE = 23.5965 DIHED = 10.7707 - 1-4 NB = 14.0336 1-4 EEL = -640.2592 VDWAALS = 2822.2407 - EELEC = -21281.3203 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60209.1018 - Density = 0.9871 - DV/DL = 68.0352 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 220.70 - SC_Etot= 4.6050 SC_EKtot= 4.6050 SC_EPtot = 0.0000 - SC_BOND= 3.5422 SC_ANGLE= 3.5847 SC_DIHED = 3.2866 - SC_14NB= 0.2116 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 296000 TIME(PS) = 612.000 TEMP(K) = 299.65 PRESS = 0.0 - Etot = -15467.7467 EKtot = 3536.7151 EPtot = -19004.4618 - BOND = 28.1668 ANGLE = 17.4120 DIHED = 20.4255 - 1-4 NB = 14.3207 1-4 EEL = -640.3842 VDWAALS = 2743.9652 - EELEC = -21188.3678 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60086.7804 - Density = 0.9879 - DV/DL = 51.8301 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 296000 TIME(PS) = 612.000 TEMP(K) = 299.43 PRESS = 0.0 - Etot = -15464.0499 EKtot = 3540.4119 EPtot = -19004.4618 - BOND = 28.1668 ANGLE = 17.4120 DIHED = 20.4255 - 1-4 NB = 14.3207 1-4 EEL = -640.3842 VDWAALS = 2743.9652 - EELEC = -21188.3678 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60086.7804 - Density = 0.9891 - DV/DL = 51.8301 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 209.71 - SC_Etot= 4.3758 SC_EKtot= 4.3758 SC_EPtot = 0.0000 - SC_BOND= 3.3166 SC_ANGLE= 3.3198 SC_DIHED = 3.3304 - SC_14NB= 0.6508 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 297000 TIME(PS) = 614.000 TEMP(K) = 298.05 PRESS = 0.0 - Etot = -15485.4003 EKtot = 3517.9092 EPtot = -19003.3095 - BOND = 19.9833 ANGLE = 19.0527 DIHED = 16.6850 - 1-4 NB = 17.1972 1-4 EEL = -644.2601 VDWAALS = 2738.6067 - EELEC = -21170.5743 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59846.0252 - Density = 0.9919 - DV/DL = 75.9195 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 297000 TIME(PS) = 614.000 TEMP(K) = 297.81 PRESS = 0.0 - Etot = -15482.0688 EKtot = 3521.2407 EPtot = -19003.3095 - BOND = 19.9833 ANGLE = 19.0527 DIHED = 16.6850 - 1-4 NB = 17.1972 1-4 EEL = -644.2601 VDWAALS = 2738.6067 - EELEC = -21170.5743 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59846.0252 - Density = 0.9931 - DV/DL = 75.9195 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 226.55 - SC_Etot= 4.7271 SC_EKtot= 4.7271 SC_EPtot = 0.0000 - SC_BOND= 1.8665 SC_ANGLE= 2.6683 SC_DIHED = 3.6509 - SC_14NB= 0.3407 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 298000 TIME(PS) = 616.000 TEMP(K) = 297.39 PRESS = 0.0 - Etot = -15549.7805 EKtot = 3510.0684 EPtot = -19059.8489 - BOND = 19.1590 ANGLE = 15.6184 DIHED = 19.1213 - 1-4 NB = 15.8328 1-4 EEL = -639.0014 VDWAALS = 2842.2523 - EELEC = -21332.8312 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60172.2351 - Density = 0.9865 - DV/DL = 60.8382 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 298000 TIME(PS) = 616.000 TEMP(K) = 297.32 PRESS = 0.0 - Etot = -15544.4263 EKtot = 3515.4226 EPtot = -19059.8489 - BOND = 19.1590 ANGLE = 15.6184 DIHED = 19.1213 - 1-4 NB = 15.8328 1-4 EEL = -639.0014 VDWAALS = 2842.2523 - EELEC = -21332.8312 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60172.2351 - Density = 0.9877 - DV/DL = 60.8382 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 261.71 - SC_Etot= 5.4607 SC_EKtot= 5.4607 SC_EPtot = 0.0000 - SC_BOND= 1.4739 SC_ANGLE= 2.1390 SC_DIHED = 4.2328 - SC_14NB= 0.9508 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 299000 TIME(PS) = 618.000 TEMP(K) = 305.74 PRESS = 0.0 - Etot = -15463.8078 EKtot = 3608.5920 EPtot = -19072.3999 - BOND = 19.1425 ANGLE = 20.1417 DIHED = 22.1514 - 1-4 NB = 14.4144 1-4 EEL = -638.3583 VDWAALS = 2702.9667 - EELEC = -21212.8582 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60132.1193 - Density = 0.9872 - DV/DL = 82.2540 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 299000 TIME(PS) = 618.000 TEMP(K) = 305.69 PRESS = 0.0 - Etot = -15457.9743 EKtot = 3614.4255 EPtot = -19072.3999 - BOND = 19.1425 ANGLE = 20.1417 DIHED = 22.1514 - 1-4 NB = 14.4144 1-4 EEL = -638.3583 VDWAALS = 2702.9667 - EELEC = -21212.8582 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60132.1193 - Density = 0.9884 - DV/DL = 82.2540 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 297.53 - SC_Etot= 6.2080 SC_EKtot= 6.2080 SC_EPtot = 0.0000 - SC_BOND= 1.6165 SC_ANGLE= 4.8473 SC_DIHED = 3.2588 - SC_14NB= 0.2043 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.18268 -wrapping first mol.: 0.00000 0.00000 34.18268 - -| TI region 1 - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 300.09 PRESS = 0.0 - Etot = -15481.9374 EKtot = 3541.9062 EPtot = -19023.8437 - BOND = 22.4854 ANGLE = 17.5488 DIHED = 22.6884 - 1-4 NB = 14.8476 1-4 EEL = -640.8820 VDWAALS = 2746.0465 - EELEC = -21206.5783 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60303.1214 - Density = 0.9844 - DV/DL = 59.9278 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 300.02 PRESS = 0.0 - Etot = -15476.4252 EKtot = 3547.4185 EPtot = -19023.8437 - BOND = 22.4854 ANGLE = 17.5488 DIHED = 22.6884 - 1-4 NB = 14.8476 1-4 EEL = -640.8820 VDWAALS = 2746.0465 - EELEC = -21206.5783 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60303.1214 - Density = 0.9856 - DV/DL = 59.9278 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 306.18 - SC_Etot= 6.3886 SC_EKtot= 6.3886 SC_EPtot = 0.0000 - SC_BOND= 1.0864 SC_ANGLE= 2.4701 SC_DIHED = 3.9382 - SC_14NB= 0.2524 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 298.95 PRESS = 0.0 - Etot = -15483.1586 EKtot = 3528.5088 EPtot = -19011.6674 - BOND = 21.6233 ANGLE = 20.1957 DIHED = 17.3607 - 1-4 NB = 14.6844 1-4 EEL = -640.2914 VDWAALS = 2780.8435 - EELEC = -21226.0837 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60117.7207 - Density = 0.9874 - DV/DL = 65.9731 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.73 PRESS = 0.0 - Etot = 76.6773 EKtot = 44.0206 EPtot = 65.8873 - BOND = 3.7503 ANGLE = 3.5550 DIHED = 3.4843 - 1-4 NB = 1.4094 1-4 EEL = 4.4058 VDWAALS = 69.6214 - EELEC = 109.2178 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 386.6902 - Density = 0.0063 - DV/DL = 12.8693 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 298.88 PRESS = 0.0 - Etot = -15477.7480 EKtot = 3533.9194 EPtot = -19011.6674 - BOND = 21.6233 ANGLE = 20.1957 DIHED = 17.3607 - 1-4 NB = 14.6844 1-4 EEL = -640.2914 VDWAALS = 2780.8435 - EELEC = -21226.0837 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60117.7207 - Density = 0.9886 - DV/DL = 65.9731 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 295.29 - SC_Etot= 15.7904 SC_EKtot= 6.1615 SC_EPtot = 9.6290 - SC_BOND= 2.6258 SC_ANGLE= 2.9834 SC_DIHED = 3.8510 - SC_14NB= 0.2664 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.72 PRESS = 0.0 - Etot = 76.4581 EKtot = 43.9690 EPtot = 65.8873 - BOND = 3.7503 ANGLE = 3.5550 DIHED = 3.4843 - 1-4 NB = 1.4094 1-4 EEL = 4.4058 VDWAALS = 69.6214 - EELEC = 109.2178 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 386.6902 - Density = 0.0064 - DV/DL = 12.8693 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 92.53 - SC_Etot= 3.1359 SC_EKtot= 1.9307 SC_EPtot = 2.3848 - SC_BOND= 1.3908 SC_ANGLE= 1.3409 SC_DIHED = 0.9069 - SC_14NB= 0.2279 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.72 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 65.3152 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3355 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 65.3152 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 301000 TIME(PS) = 622.000 TEMP(K) = 295.15 PRESS = 0.0 - Etot = -15546.5392 EKtot = 3483.5916 EPtot = -19030.1307 - BOND = 20.7986 ANGLE = 19.0864 DIHED = 21.4666 - 1-4 NB = 14.0018 1-4 EEL = -636.3951 VDWAALS = 2824.2815 - EELEC = -21293.3705 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59396.6958 - Density = 0.9994 - DV/DL = 103.5540 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 301000 TIME(PS) = 622.000 TEMP(K) = 295.04 PRESS = 0.0 - Etot = -15541.6788 EKtot = 3488.4519 EPtot = -19030.1307 - BOND = 20.7986 ANGLE = 19.0864 DIHED = 21.4666 - 1-4 NB = 14.0018 1-4 EEL = -636.3951 VDWAALS = 2824.2815 - EELEC = -21293.3705 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59396.6958 - Density = 1.0006 - DV/DL = 103.5540 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 281.08 - SC_Etot= 5.8648 SC_EKtot= 5.8648 SC_EPtot = 0.0000 - SC_BOND= 3.5459 SC_ANGLE= 2.9026 SC_DIHED = 2.9192 - SC_14NB= 0.0883 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 302000 TIME(PS) = 624.000 TEMP(K) = 297.62 PRESS = 0.0 - Etot = -15480.3134 EKtot = 3512.8396 EPtot = -18993.1530 - BOND = 22.8648 ANGLE = 15.5141 DIHED = 27.1913 - 1-4 NB = 13.5195 1-4 EEL = -637.3262 VDWAALS = 2696.3305 - EELEC = -21131.2470 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59901.2229 - Density = 0.9910 - DV/DL = 46.6172 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 302000 TIME(PS) = 624.000 TEMP(K) = 297.56 PRESS = 0.0 - Etot = -15474.8361 EKtot = 3518.3169 EPtot = -18993.1530 - BOND = 22.8648 ANGLE = 15.5141 DIHED = 27.1913 - 1-4 NB = 13.5195 1-4 EEL = -637.3262 VDWAALS = 2696.3305 - EELEC = -21131.2470 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59901.2229 - Density = 0.9922 - DV/DL = 46.6172 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 306.78 - SC_Etot= 6.4010 SC_EKtot= 6.4010 SC_EPtot = 0.0000 - SC_BOND= 2.4680 SC_ANGLE= 1.7265 SC_DIHED = 4.4685 - SC_14NB= 0.2405 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 303000 TIME(PS) = 626.000 TEMP(K) = 300.34 PRESS = 0.0 - Etot = -15373.3501 EKtot = 3544.9331 EPtot = -18918.2832 - BOND = 19.5296 ANGLE = 23.8351 DIHED = 18.3524 - 1-4 NB = 14.4833 1-4 EEL = -637.6133 VDWAALS = 2791.5829 - EELEC = -21148.4532 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60222.9329 - Density = 0.9857 - DV/DL = 66.6544 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 303000 TIME(PS) = 626.000 TEMP(K) = 300.39 PRESS = 0.0 - Etot = -15366.5069 EKtot = 3551.7764 EPtot = -18918.2832 - BOND = 19.5296 ANGLE = 23.8351 DIHED = 18.3524 - 1-4 NB = 14.4833 1-4 EEL = -637.6133 VDWAALS = 2791.5829 - EELEC = -21148.4532 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60222.9329 - Density = 0.9869 - DV/DL = 66.6544 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 345.78 - SC_Etot= 7.2149 SC_EKtot= 7.2149 SC_EPtot = 0.0000 - SC_BOND= 2.6962 SC_ANGLE= 4.2352 SC_DIHED = 4.4861 - SC_14NB= 0.4040 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 304000 TIME(PS) = 628.000 TEMP(K) = 299.61 PRESS = 0.0 - Etot = -15487.4302 EKtot = 3536.2598 EPtot = -19023.6900 - BOND = 20.2818 ANGLE = 16.8992 DIHED = 25.5982 - 1-4 NB = 15.2934 1-4 EEL = -638.8653 VDWAALS = 2695.9642 - EELEC = -21158.8615 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59926.7678 - Density = 0.9905 - DV/DL = 70.1755 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 304000 TIME(PS) = 628.000 TEMP(K) = 299.51 PRESS = 0.0 - Etot = -15482.2876 EKtot = 3541.4023 EPtot = -19023.6900 - BOND = 20.2818 ANGLE = 16.8992 DIHED = 25.5982 - 1-4 NB = 15.2934 1-4 EEL = -638.8653 VDWAALS = 2695.9642 - EELEC = -21158.8615 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59926.7678 - Density = 0.9918 - DV/DL = 70.1755 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 257.78 - SC_Etot= 5.3788 SC_EKtot= 5.3788 SC_EPtot = 0.0000 - SC_BOND= 3.5437 SC_ANGLE= 6.5533 SC_DIHED = 2.7941 - SC_14NB= 0.2662 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 305000 TIME(PS) = 630.000 TEMP(K) = 302.58 PRESS = 0.0 - Etot = -15478.6639 EKtot = 3571.2778 EPtot = -19049.9418 - BOND = 16.4480 ANGLE = 19.6521 DIHED = 15.0283 - 1-4 NB = 17.1651 1-4 EEL = -646.7211 VDWAALS = 2681.2965 - EELEC = -21152.8108 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60212.2471 - Density = 0.9858 - DV/DL = 62.7510 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 305000 TIME(PS) = 630.000 TEMP(K) = 302.48 PRESS = 0.0 - Etot = -15473.5228 EKtot = 3576.4189 EPtot = -19049.9418 - BOND = 16.4480 ANGLE = 19.6521 DIHED = 15.0283 - 1-4 NB = 17.1651 1-4 EEL = -646.7211 VDWAALS = 2681.2965 - EELEC = -21152.8108 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60212.2471 - Density = 0.9871 - DV/DL = 62.7510 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 258.78 - SC_Etot= 5.3996 SC_EKtot= 5.3996 SC_EPtot = 0.0000 - SC_BOND= 2.1214 SC_ANGLE= 4.1889 SC_DIHED = 3.8774 - SC_14NB= -0.0685 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 306000 TIME(PS) = 632.000 TEMP(K) = 299.00 PRESS = 0.0 - Etot = -15443.0046 EKtot = 3529.0977 EPtot = -18972.1022 - BOND = 23.7248 ANGLE = 19.5126 DIHED = 17.7739 - 1-4 NB = 14.3290 1-4 EEL = -641.3103 VDWAALS = 2771.6609 - EELEC = -21177.7930 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60445.7952 - Density = 0.9820 - DV/DL = 42.5115 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 306000 TIME(PS) = 632.000 TEMP(K) = 299.16 PRESS = 0.0 - Etot = -15434.9499 EKtot = 3537.1523 EPtot = -18972.1022 - BOND = 23.7248 ANGLE = 19.5126 DIHED = 17.7739 - 1-4 NB = 14.3290 1-4 EEL = -641.3103 VDWAALS = 2771.6609 - EELEC = -21177.7930 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60445.7952 - Density = 0.9832 - DV/DL = 42.5115 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 405.07 - SC_Etot= 8.4520 SC_EKtot= 8.4520 SC_EPtot = 0.0000 - SC_BOND= 0.4636 SC_ANGLE= 4.0000 SC_DIHED = 5.8604 - SC_14NB= 0.0711 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 307000 TIME(PS) = 634.000 TEMP(K) = 295.27 PRESS = 0.0 - Etot = -15473.6218 EKtot = 3485.0127 EPtot = -18958.6345 - BOND = 20.6991 ANGLE = 19.6705 DIHED = 18.9412 - 1-4 NB = 14.1294 1-4 EEL = -639.9249 VDWAALS = 2813.7009 - EELEC = -21205.8506 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60150.1428 - Density = 0.9869 - DV/DL = 51.8102 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 307000 TIME(PS) = 634.000 TEMP(K) = 295.14 PRESS = 0.0 - Etot = -15468.9934 EKtot = 3489.6411 EPtot = -18958.6345 - BOND = 20.6991 ANGLE = 19.6705 DIHED = 18.9412 - 1-4 NB = 14.1294 1-4 EEL = -639.9249 VDWAALS = 2813.7009 - EELEC = -21205.8506 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60150.1428 - Density = 0.9881 - DV/DL = 51.8102 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 283.12 - SC_Etot= 5.9074 SC_EKtot= 5.9074 SC_EPtot = 0.0000 - SC_BOND= 1.0132 SC_ANGLE= 3.6734 SC_DIHED = 3.7394 - SC_14NB= 0.2877 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 308000 TIME(PS) = 636.000 TEMP(K) = 304.67 PRESS = 0.0 - Etot = -15504.5896 EKtot = 3596.0542 EPtot = -19100.6438 - BOND = 20.2428 ANGLE = 14.1603 DIHED = 17.3655 - 1-4 NB = 16.9372 1-4 EEL = -646.5077 VDWAALS = 2836.5075 - EELEC = -21359.3494 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60398.0833 - Density = 0.9828 - DV/DL = 79.7663 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 308000 TIME(PS) = 636.000 TEMP(K) = 304.72 PRESS = 0.0 - Etot = -15497.6917 EKtot = 3602.9521 EPtot = -19100.6438 - BOND = 20.2428 ANGLE = 14.1603 DIHED = 17.3655 - 1-4 NB = 16.9372 1-4 EEL = -646.5077 VDWAALS = 2836.5075 - EELEC = -21359.3494 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60398.0833 - Density = 0.9840 - DV/DL = 79.7663 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 369.01 - SC_Etot= 7.6995 SC_EKtot= 7.6995 SC_EPtot = 0.0000 - SC_BOND= 1.5796 SC_ANGLE= 1.4782 SC_DIHED = 6.1189 - SC_14NB= 0.2858 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 309000 TIME(PS) = 638.000 TEMP(K) = 300.21 PRESS = 0.0 - Etot = -15445.3428 EKtot = 3543.3394 EPtot = -18988.6822 - BOND = 22.1806 ANGLE = 14.7303 DIHED = 18.9734 - 1-4 NB = 14.1643 1-4 EEL = -638.8790 VDWAALS = 2782.2031 - EELEC = -21202.0548 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60700.9047 - Density = 0.9779 - DV/DL = 84.0590 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 309000 TIME(PS) = 638.000 TEMP(K) = 300.29 PRESS = 0.0 - Etot = -15438.1126 EKtot = 3550.5696 EPtot = -18988.6822 - BOND = 22.1806 ANGLE = 14.7303 DIHED = 18.9734 - 1-4 NB = 14.1643 1-4 EEL = -638.8790 VDWAALS = 2782.2031 - EELEC = -21202.0548 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60700.9047 - Density = 0.9791 - DV/DL = 84.0590 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 355.20 - SC_Etot= 7.4114 SC_EKtot= 7.4114 SC_EPtot = 0.0000 - SC_BOND= 1.2463 SC_ANGLE= 2.5656 SC_DIHED = 4.4567 - SC_14NB= 0.1821 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 310000 TIME(PS) = 640.000 TEMP(K) = 300.69 PRESS = 0.0 - Etot = -15462.2390 EKtot = 3549.0498 EPtot = -19011.2888 - BOND = 18.6693 ANGLE = 14.8967 DIHED = 13.3713 - 1-4 NB = 16.4345 1-4 EEL = -643.7101 VDWAALS = 2785.5483 - EELEC = -21216.4987 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60741.9379 - Density = 0.9772 - DV/DL = 72.1304 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 310000 TIME(PS) = 640.000 TEMP(K) = 300.73 PRESS = 0.0 - Etot = -15455.5119 EKtot = 3555.7769 EPtot = -19011.2888 - BOND = 18.6693 ANGLE = 14.8967 DIHED = 13.3713 - 1-4 NB = 16.4345 1-4 EEL = -643.7101 VDWAALS = 2785.5483 - EELEC = -21216.4987 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60741.9379 - Density = 0.9784 - DV/DL = 72.1304 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 333.17 - SC_Etot= 6.9518 SC_EKtot= 6.9518 SC_EPtot = 0.0000 - SC_BOND= 8.3556 SC_ANGLE= 4.9980 SC_DIHED = 2.9656 - SC_14NB= 0.5584 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 311000 TIME(PS) = 642.000 TEMP(K) = 293.91 PRESS = 0.0 - Etot = -15628.7939 EKtot = 3469.0410 EPtot = -19097.8349 - BOND = 26.7375 ANGLE = 27.4849 DIHED = 15.2983 - 1-4 NB = 12.8081 1-4 EEL = -634.9719 VDWAALS = 2807.0750 - EELEC = -21352.2668 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60425.0501 - Density = 0.9824 - DV/DL = 83.8558 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 311000 TIME(PS) = 642.000 TEMP(K) = 293.66 PRESS = 0.0 - Etot = -15625.6606 EKtot = 3472.1743 EPtot = -19097.8349 - BOND = 26.7375 ANGLE = 27.4849 DIHED = 15.2983 - 1-4 NB = 12.8081 1-4 EEL = -634.9719 VDWAALS = 2807.0750 - EELEC = -21352.2668 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60425.0501 - Density = 0.9836 - DV/DL = 83.8558 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 177.03 - SC_Etot= 3.6939 SC_EKtot= 3.6939 SC_EPtot = 0.0000 - SC_BOND= 1.3548 SC_ANGLE= 1.5799 SC_DIHED = 2.8286 - SC_14NB= 0.0111 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 312000 TIME(PS) = 644.000 TEMP(K) = 296.64 PRESS = 0.0 - Etot = -15520.6859 EKtot = 3501.2495 EPtot = -19021.9354 - BOND = 19.2994 ANGLE = 23.3261 DIHED = 15.3057 - 1-4 NB = 16.7084 1-4 EEL = -640.1600 VDWAALS = 2744.8120 - EELEC = -21201.2271 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59743.0615 - Density = 0.9936 - DV/DL = 54.4050 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 312000 TIME(PS) = 644.000 TEMP(K) = 296.63 PRESS = 0.0 - Etot = -15514.6678 EKtot = 3507.2676 EPtot = -19021.9354 - BOND = 19.2994 ANGLE = 23.3261 DIHED = 15.3057 - 1-4 NB = 16.7084 1-4 EEL = -640.1600 VDWAALS = 2744.8120 - EELEC = -21201.2271 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59743.0615 - Density = 0.9948 - DV/DL = 54.4050 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 307.39 - SC_Etot= 6.4138 SC_EKtot= 6.4138 SC_EPtot = 0.0000 - SC_BOND= 1.7303 SC_ANGLE= 2.5721 SC_DIHED = 5.6155 - SC_14NB= 0.5986 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 313000 TIME(PS) = 646.000 TEMP(K) = 304.22 PRESS = 0.0 - Etot = -15394.6596 EKtot = 3590.7366 EPtot = -18985.3962 - BOND = 15.8801 ANGLE = 24.5938 DIHED = 15.3393 - 1-4 NB = 14.9936 1-4 EEL = -632.8773 VDWAALS = 2682.1099 - EELEC = -21105.4357 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60275.5391 - Density = 0.9848 - DV/DL = 55.7317 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 313000 TIME(PS) = 646.000 TEMP(K) = 304.03 PRESS = 0.0 - Etot = -15390.5986 EKtot = 3594.7976 EPtot = -18985.3962 - BOND = 15.8801 ANGLE = 24.5938 DIHED = 15.3393 - 1-4 NB = 14.9936 1-4 EEL = -632.8773 VDWAALS = 2682.1099 - EELEC = -21105.4357 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60275.5391 - Density = 0.9860 - DV/DL = 55.7317 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 201.03 - SC_Etot= 4.1947 SC_EKtot= 4.1947 SC_EPtot = 0.0000 - SC_BOND= 3.2377 SC_ANGLE= 1.7387 SC_DIHED = 3.8678 - SC_14NB= 0.3223 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 314000 TIME(PS) = 648.000 TEMP(K) = 290.26 PRESS = 0.0 - Etot = -15599.3300 EKtot = 3425.8928 EPtot = -19025.2228 - BOND = 19.3093 ANGLE = 19.4069 DIHED = 12.7411 - 1-4 NB = 14.8459 1-4 EEL = -638.0096 VDWAALS = 2766.5476 - EELEC = -21220.0641 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60487.6815 - Density = 0.9814 - DV/DL = 61.2965 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 314000 TIME(PS) = 648.000 TEMP(K) = 290.09 PRESS = 0.0 - Etot = -15595.2509 EKtot = 3429.9719 EPtot = -19025.2228 - BOND = 19.3093 ANGLE = 19.4069 DIHED = 12.7411 - 1-4 NB = 14.8459 1-4 EEL = -638.0096 VDWAALS = 2766.5476 - EELEC = -21220.0641 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60487.6815 - Density = 0.9826 - DV/DL = 61.2965 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 278.73 - SC_Etot= 5.8158 SC_EKtot= 5.8158 SC_EPtot = 0.0000 - SC_BOND= 2.7024 SC_ANGLE= 1.7319 SC_DIHED = 4.3461 - SC_14NB= 0.3648 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 315000 TIME(PS) = 650.000 TEMP(K) = 302.77 PRESS = 0.0 - Etot = -15545.8126 EKtot = 3573.6079 EPtot = -19119.4205 - BOND = 29.1700 ANGLE = 21.5367 DIHED = 15.0568 - 1-4 NB = 12.8493 1-4 EEL = -637.5620 VDWAALS = 2802.8082 - EELEC = -21363.2794 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59602.0364 - Density = 0.9959 - DV/DL = 82.1334 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 315000 TIME(PS) = 650.000 TEMP(K) = 302.44 PRESS = 0.0 - Etot = -15543.4498 EKtot = 3575.9707 EPtot = -19119.4205 - BOND = 29.1700 ANGLE = 21.5367 DIHED = 15.0568 - 1-4 NB = 12.8493 1-4 EEL = -637.5620 VDWAALS = 2802.8082 - EELEC = -21363.2794 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59602.0364 - Density = 0.9972 - DV/DL = 82.1334 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 132.42 - SC_Etot= 2.7629 SC_EKtot= 2.7629 SC_EPtot = 0.0000 - SC_BOND= 2.8730 SC_ANGLE= 4.8209 SC_DIHED = 3.2776 - SC_14NB= -0.0740 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 316000 TIME(PS) = 652.000 TEMP(K) = 292.20 PRESS = 0.0 - Etot = -15651.1196 EKtot = 3448.8257 EPtot = -19099.9453 - BOND = 26.6981 ANGLE = 15.8349 DIHED = 14.1098 - 1-4 NB = 15.7191 1-4 EEL = -641.5970 VDWAALS = 2781.9243 - EELEC = -21312.6344 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59593.5159 - Density = 0.9961 - DV/DL = 67.8900 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 316000 TIME(PS) = 652.000 TEMP(K) = 292.02 PRESS = 0.0 - Etot = -15647.1928 EKtot = 3452.7524 EPtot = -19099.9453 - BOND = 26.6981 ANGLE = 15.8349 DIHED = 14.1098 - 1-4 NB = 15.7191 1-4 EEL = -641.5970 VDWAALS = 2781.9243 - EELEC = -21312.6344 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59593.5159 - Density = 0.9973 - DV/DL = 67.8900 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 238.82 - SC_Etot= 4.9832 SC_EKtot= 4.9832 SC_EPtot = 0.0000 - SC_BOND= 4.1087 SC_ANGLE= 2.5048 SC_DIHED = 3.0693 - SC_14NB= 0.2126 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 317000 TIME(PS) = 654.000 TEMP(K) = 297.46 PRESS = 0.0 - Etot = -15424.6676 EKtot = 3510.8643 EPtot = -18935.5319 - BOND = 19.5778 ANGLE = 17.2911 DIHED = 20.9025 - 1-4 NB = 13.6003 1-4 EEL = -634.4904 VDWAALS = 2736.3693 - EELEC = -21108.7824 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60100.4322 - Density = 0.9877 - DV/DL = 61.5871 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 317000 TIME(PS) = 654.000 TEMP(K) = 297.34 PRESS = 0.0 - Etot = -15419.7936 EKtot = 3515.7383 EPtot = -18935.5319 - BOND = 19.5778 ANGLE = 17.2911 DIHED = 20.9025 - 1-4 NB = 13.6003 1-4 EEL = -634.4904 VDWAALS = 2736.3693 - EELEC = -21108.7824 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60100.4322 - Density = 0.9889 - DV/DL = 61.5871 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 305.10 - SC_Etot= 6.3661 SC_EKtot= 6.3661 SC_EPtot = 0.0000 - SC_BOND= 2.4255 SC_ANGLE= 3.0862 SC_DIHED = 3.8535 - SC_14NB= -0.0081 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 318000 TIME(PS) = 656.000 TEMP(K) = 298.52 PRESS = 0.0 - Etot = -15438.3345 EKtot = 3523.3816 EPtot = -18961.7161 - BOND = 19.6092 ANGLE = 14.2463 DIHED = 17.7737 - 1-4 NB = 15.4117 1-4 EEL = -639.9209 VDWAALS = 2852.6534 - EELEC = -21241.4895 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59874.2380 - Density = 0.9914 - DV/DL = 43.1018 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 318000 TIME(PS) = 656.000 TEMP(K) = 298.26 PRESS = 0.0 - Etot = -15435.1819 EKtot = 3526.5342 EPtot = -18961.7161 - BOND = 19.6092 ANGLE = 14.2463 DIHED = 17.7737 - 1-4 NB = 15.4117 1-4 EEL = -639.9209 VDWAALS = 2852.6534 - EELEC = -21241.4895 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59874.2380 - Density = 0.9926 - DV/DL = 43.1018 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 255.07 - SC_Etot= 5.3222 SC_EKtot= 5.3222 SC_EPtot = 0.0000 - SC_BOND= 1.4832 SC_ANGLE= 1.3396 SC_DIHED = 5.6390 - SC_14NB= 0.8324 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 319000 TIME(PS) = 658.000 TEMP(K) = 297.92 PRESS = 0.0 - Etot = -15472.9905 EKtot = 3516.3381 EPtot = -18989.3286 - BOND = 22.6957 ANGLE = 18.0775 DIHED = 31.9540 - 1-4 NB = 15.1276 1-4 EEL = -638.8696 VDWAALS = 2786.5564 - EELEC = -21224.8702 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60025.4902 - Density = 0.9889 - DV/DL = 36.2683 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 319000 TIME(PS) = 658.000 TEMP(K) = 297.67 PRESS = 0.0 - Etot = -15469.7141 EKtot = 3519.6145 EPtot = -18989.3286 - BOND = 22.6957 ANGLE = 18.0775 DIHED = 31.9540 - 1-4 NB = 15.1276 1-4 EEL = -638.8696 VDWAALS = 2786.5564 - EELEC = -21224.8702 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60025.4902 - Density = 0.9901 - DV/DL = 36.2683 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 191.15 - SC_Etot= 3.9885 SC_EKtot= 3.9885 SC_EPtot = 0.0000 - SC_BOND= 0.6815 SC_ANGLE= 2.3653 SC_DIHED = 3.5617 - SC_14NB= 0.2372 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.11204 - -| TI region 1 - - - NSTEP = 320000 TIME(PS) = 660.000 TEMP(K) = 301.82 PRESS = 0.0 - Etot = -15525.0715 EKtot = 3562.3000 EPtot = -19087.3716 - BOND = 20.0379 ANGLE = 18.6567 DIHED = 16.3292 - 1-4 NB = 14.0307 1-4 EEL = -637.8220 VDWAALS = 2909.7682 - EELEC = -21428.3723 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59930.0088 - Density = 0.9905 - DV/DL = 73.3088 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 320000 TIME(PS) = 660.000 TEMP(K) = 301.75 PRESS = 0.0 - Etot = -15519.5007 EKtot = 3567.8708 EPtot = -19087.3716 - BOND = 20.0379 ANGLE = 18.6567 DIHED = 16.3292 - 1-4 NB = 14.0307 1-4 EEL = -637.8220 VDWAALS = 2909.7682 - EELEC = -21428.3723 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59930.0088 - Density = 0.9917 - DV/DL = 73.3088 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 281.20 - SC_Etot= 5.8675 SC_EKtot= 5.8675 SC_EPtot = 0.0000 - SC_BOND= 1.7309 SC_ANGLE= 3.0127 SC_DIHED = 3.1947 - SC_14NB= -0.0022 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 321000 TIME(PS) = 662.000 TEMP(K) = 302.06 PRESS = 0.0 - Etot = -15506.6314 EKtot = 3565.1333 EPtot = -19071.7647 - BOND = 19.4386 ANGLE = 20.3980 DIHED = 10.3353 - 1-4 NB = 12.2139 1-4 EEL = -637.5779 VDWAALS = 2750.9959 - EELEC = -21247.5686 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60368.9207 - Density = 0.9833 - DV/DL = 36.3435 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 321000 TIME(PS) = 662.000 TEMP(K) = 302.03 PRESS = 0.0 - Etot = -15500.5940 EKtot = 3571.1707 EPtot = -19071.7647 - BOND = 19.4386 ANGLE = 20.3980 DIHED = 10.3353 - 1-4 NB = 12.2139 1-4 EEL = -637.5779 VDWAALS = 2750.9959 - EELEC = -21247.5686 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60368.9207 - Density = 0.9845 - DV/DL = 36.3435 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 361.27 - SC_Etot= 7.5381 SC_EKtot= 7.5381 SC_EPtot = 0.0000 - SC_BOND= 3.5177 SC_ANGLE= 2.7546 SC_DIHED = 3.1448 - SC_14NB= 0.4735 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 322000 TIME(PS) = 664.000 TEMP(K) = 298.09 PRESS = 0.0 - Etot = -15654.9529 EKtot = 3518.2793 EPtot = -19173.2322 - BOND = 22.3980 ANGLE = 26.3718 DIHED = 14.7720 - 1-4 NB = 14.5034 1-4 EEL = -639.8416 VDWAALS = 2836.3309 - EELEC = -21447.7667 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59931.7156 - Density = 0.9905 - DV/DL = 54.9896 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 322000 TIME(PS) = 664.000 TEMP(K) = 297.98 PRESS = 0.0 - Etot = -15649.9402 EKtot = 3523.2920 EPtot = -19173.2322 - BOND = 22.3980 ANGLE = 26.3718 DIHED = 14.7720 - 1-4 NB = 14.5034 1-4 EEL = -639.8416 VDWAALS = 2836.3309 - EELEC = -21447.7667 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59931.7156 - Density = 0.9917 - DV/DL = 54.9896 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 261.13 - SC_Etot= 5.4485 SC_EKtot= 5.4485 SC_EPtot = 0.0000 - SC_BOND= 1.2552 SC_ANGLE= 4.1819 SC_DIHED = 3.9030 - SC_14NB= 0.2744 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 323000 TIME(PS) = 666.000 TEMP(K) = 292.75 PRESS = 0.0 - Etot = -15481.0244 EKtot = 3455.2947 EPtot = -18936.3190 - BOND = 18.1708 ANGLE = 25.2273 DIHED = 16.6530 - 1-4 NB = 15.9555 1-4 EEL = -635.0429 VDWAALS = 2733.2111 - EELEC = -21110.4938 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60659.9778 - Density = 0.9786 - DV/DL = 55.9509 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 323000 TIME(PS) = 666.000 TEMP(K) = 292.64 PRESS = 0.0 - Etot = -15476.1621 EKtot = 3460.1570 EPtot = -18936.3190 - BOND = 18.1708 ANGLE = 25.2273 DIHED = 16.6530 - 1-4 NB = 15.9555 1-4 EEL = -635.0429 VDWAALS = 2733.2111 - EELEC = -21110.4938 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60659.9778 - Density = 0.9798 - DV/DL = 55.9509 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 242.69 - SC_Etot= 5.0639 SC_EKtot= 5.0639 SC_EPtot = 0.0000 - SC_BOND= 0.7389 SC_ANGLE= 1.1052 SC_DIHED = 3.8016 - SC_14NB= 0.5662 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 324000 TIME(PS) = 668.000 TEMP(K) = 298.56 PRESS = 0.0 - Etot = -15515.0833 EKtot = 3523.8613 EPtot = -19038.9447 - BOND = 20.4476 ANGLE = 18.9857 DIHED = 18.9176 - 1-4 NB = 14.2346 1-4 EEL = -635.2194 VDWAALS = 2839.2535 - EELEC = -21315.5643 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60368.3095 - Density = 0.9833 - DV/DL = 64.6629 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 324000 TIME(PS) = 668.000 TEMP(K) = 298.65 PRESS = 0.0 - Etot = -15507.7445 EKtot = 3531.2002 EPtot = -19038.9447 - BOND = 20.4476 ANGLE = 18.9857 DIHED = 18.9176 - 1-4 NB = 14.2346 1-4 EEL = -635.2194 VDWAALS = 2839.2535 - EELEC = -21315.5643 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60368.3095 - Density = 0.9845 - DV/DL = 64.6629 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 379.56 - SC_Etot= 7.9197 SC_EKtot= 7.9197 SC_EPtot = 0.0000 - SC_BOND= 3.4623 SC_ANGLE= 2.4159 SC_DIHED = 3.7219 - SC_14NB= 0.5197 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 325000 TIME(PS) = 670.000 TEMP(K) = 292.98 PRESS = 0.0 - Etot = -15632.5837 EKtot = 3457.9827 EPtot = -19090.5664 - BOND = 24.3365 ANGLE = 16.0419 DIHED = 18.3965 - 1-4 NB = 14.6922 1-4 EEL = -640.4568 VDWAALS = 2982.6337 - EELEC = -21506.2104 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59989.8639 - Density = 0.9895 - DV/DL = 51.3899 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 325000 TIME(PS) = 670.000 TEMP(K) = 292.70 PRESS = 0.0 - Etot = -15629.7839 EKtot = 3460.7825 EPtot = -19090.5664 - BOND = 24.3365 ANGLE = 16.0419 DIHED = 18.3965 - 1-4 NB = 14.6922 1-4 EEL = -640.4568 VDWAALS = 2982.6337 - EELEC = -21506.2104 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59989.8639 - Density = 0.9907 - DV/DL = 51.3899 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 144.48 - SC_Etot= 3.0147 SC_EKtot= 3.0147 SC_EPtot = 0.0000 - SC_BOND= 2.6742 SC_ANGLE= 2.6703 SC_DIHED = 3.9264 - SC_14NB= 0.3939 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 326000 TIME(PS) = 672.000 TEMP(K) = 290.09 PRESS = 0.0 - Etot = -15600.2148 EKtot = 3423.9543 EPtot = -19024.1692 - BOND = 25.0932 ANGLE = 26.4916 DIHED = 9.5287 - 1-4 NB = 15.6070 1-4 EEL = -646.9308 VDWAALS = 2682.1688 - EELEC = -21136.1277 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60129.5101 - Density = 0.9872 - DV/DL = 63.3618 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 326000 TIME(PS) = 672.000 TEMP(K) = 289.89 PRESS = 0.0 - Etot = -15596.5654 EKtot = 3427.6038 EPtot = -19024.1692 - BOND = 25.0932 ANGLE = 26.4916 DIHED = 9.5287 - 1-4 NB = 15.6070 1-4 EEL = -646.9308 VDWAALS = 2682.1688 - EELEC = -21136.1277 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60129.5101 - Density = 0.9884 - DV/DL = 63.3618 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 274.27 - SC_Etot= 5.7228 SC_EKtot= 5.7228 SC_EPtot = 0.0000 - SC_BOND= 4.9502 SC_ANGLE= 2.1846 SC_DIHED = 3.0522 - SC_14NB= 0.6027 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 327000 TIME(PS) = 674.000 TEMP(K) = 294.53 PRESS = 0.0 - Etot = -15620.7427 EKtot = 3476.3352 EPtot = -19097.0779 - BOND = 19.5983 ANGLE = 20.9819 DIHED = 17.8941 - 1-4 NB = 15.3519 1-4 EEL = -642.6170 VDWAALS = 2863.9017 - EELEC = -21392.1887 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59578.9123 - Density = 0.9963 - DV/DL = 62.6719 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 327000 TIME(PS) = 674.000 TEMP(K) = 294.38 PRESS = 0.0 - Etot = -15616.4165 EKtot = 3480.6614 EPtot = -19097.0779 - BOND = 19.5983 ANGLE = 20.9819 DIHED = 17.8941 - 1-4 NB = 15.3519 1-4 EEL = -642.6170 VDWAALS = 2863.9017 - EELEC = -21392.1887 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59578.9123 - Density = 0.9975 - DV/DL = 62.6719 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 258.60 - SC_Etot= 5.3958 SC_EKtot= 5.3958 SC_EPtot = 0.0000 - SC_BOND= 0.4789 SC_ANGLE= 6.0116 SC_DIHED = 4.2758 - SC_14NB= 0.2581 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 328000 TIME(PS) = 676.000 TEMP(K) = 297.73 PRESS = 0.0 - Etot = -15538.9555 EKtot = 3514.0981 EPtot = -19053.0536 - BOND = 22.4709 ANGLE = 18.2974 DIHED = 21.3042 - 1-4 NB = 12.7388 1-4 EEL = -640.0644 VDWAALS = 2725.5341 - EELEC = -21213.3346 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59196.0570 - Density = 1.0028 - DV/DL = 74.8572 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 328000 TIME(PS) = 676.000 TEMP(K) = 297.33 PRESS = 0.0 - Etot = -15537.4525 EKtot = 3515.6011 EPtot = -19053.0536 - BOND = 22.4709 ANGLE = 18.2974 DIHED = 21.3042 - 1-4 NB = 12.7388 1-4 EEL = -640.0644 VDWAALS = 2725.5341 - EELEC = -21213.3346 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59196.0570 - Density = 1.0040 - DV/DL = 74.8572 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 208.01 - SC_Etot= 4.3401 SC_EKtot= 4.3401 SC_EPtot = 0.0000 - SC_BOND= 4.3095 SC_ANGLE= 4.0921 SC_DIHED = 5.1130 - SC_14NB= 0.0628 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 329000 TIME(PS) = 678.000 TEMP(K) = 297.16 PRESS = 0.0 - Etot = -15558.2016 EKtot = 3507.4102 EPtot = -19065.6118 - BOND = 20.9206 ANGLE = 18.7236 DIHED = 12.2223 - 1-4 NB = 18.4012 1-4 EEL = -645.4297 VDWAALS = 2837.8176 - EELEC = -21328.2673 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59850.7144 - Density = 0.9918 - DV/DL = 72.6690 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 329000 TIME(PS) = 678.000 TEMP(K) = 297.25 PRESS = 0.0 - Etot = -15551.0439 EKtot = 3514.5679 EPtot = -19065.6118 - BOND = 20.9206 ANGLE = 18.7236 DIHED = 12.2223 - 1-4 NB = 18.4012 1-4 EEL = -645.4297 VDWAALS = 2837.8176 - EELEC = -21328.2673 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59850.7144 - Density = 0.9930 - DV/DL = 72.6690 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 379.62 - SC_Etot= 7.9209 SC_EKtot= 7.9209 SC_EPtot = 0.0000 - SC_BOND= 4.1250 SC_ANGLE= 3.0297 SC_DIHED = 4.3012 - SC_14NB= -0.0461 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.11604 - -| TI region 1 - - - NSTEP = 330000 TIME(PS) = 680.000 TEMP(K) = 295.37 PRESS = 0.0 - Etot = -15532.4322 EKtot = 3486.2715 EPtot = -19018.7036 - BOND = 22.7968 ANGLE = 17.0472 DIHED = 16.1208 - 1-4 NB = 14.0753 1-4 EEL = -642.5252 VDWAALS = 2799.1236 - EELEC = -21245.3422 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59951.1317 - Density = 0.9901 - DV/DL = 55.5122 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 330000 TIME(PS) = 680.000 TEMP(K) = 295.39 PRESS = 0.0 - Etot = -15526.0855 EKtot = 3492.6182 EPtot = -19018.7036 - BOND = 22.7968 ANGLE = 17.0472 DIHED = 16.1208 - 1-4 NB = 14.0753 1-4 EEL = -642.5252 VDWAALS = 2799.1236 - EELEC = -21245.3422 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59951.1317 - Density = 0.9914 - DV/DL = 55.5122 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 374.69 - SC_Etot= 7.8180 SC_EKtot= 7.8180 SC_EPtot = 0.0000 - SC_BOND= 0.9356 SC_ANGLE= 3.0886 SC_DIHED = 8.0065 - SC_14NB= 0.0761 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 331000 TIME(PS) = 682.000 TEMP(K) = 296.61 PRESS = 0.0 - Etot = -15584.8788 EKtot = 3500.8311 EPtot = -19085.7098 - BOND = 19.1807 ANGLE = 20.0392 DIHED = 12.9905 - 1-4 NB = 14.9100 1-4 EEL = -639.3391 VDWAALS = 2828.9475 - EELEC = -21342.4387 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59982.3271 - Density = 0.9896 - DV/DL = 69.5391 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 331000 TIME(PS) = 682.000 TEMP(K) = 296.33 PRESS = 0.0 - Etot = -15582.0104 EKtot = 3503.6995 EPtot = -19085.7098 - BOND = 19.1807 ANGLE = 20.0392 DIHED = 12.9905 - 1-4 NB = 14.9100 1-4 EEL = -639.3391 VDWAALS = 2828.9475 - EELEC = -21342.4387 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59982.3271 - Density = 0.9908 - DV/DL = 69.5391 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 181.19 - SC_Etot= 3.7807 SC_EKtot= 3.7807 SC_EPtot = 0.0000 - SC_BOND= 3.2817 SC_ANGLE= 3.0613 SC_DIHED = 3.8972 - SC_14NB= 0.2736 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 332000 TIME(PS) = 684.000 TEMP(K) = 296.61 PRESS = 0.0 - Etot = -15474.2980 EKtot = 3500.8911 EPtot = -18975.1891 - BOND = 20.3691 ANGLE = 24.8248 DIHED = 12.7661 - 1-4 NB = 14.5384 1-4 EEL = -638.1788 VDWAALS = 2751.9954 - EELEC = -21161.5041 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60085.5253 - Density = 0.9879 - DV/DL = 73.1077 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 332000 TIME(PS) = 684.000 TEMP(K) = 296.33 PRESS = 0.0 - Etot = -15471.4772 EKtot = 3503.7119 EPtot = -18975.1891 - BOND = 20.3691 ANGLE = 24.8248 DIHED = 12.7661 - 1-4 NB = 14.5384 1-4 EEL = -638.1788 VDWAALS = 2751.9954 - EELEC = -21161.5041 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60085.5253 - Density = 0.9891 - DV/DL = 73.1077 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 187.54 - SC_Etot= 3.9131 SC_EKtot= 3.9131 SC_EPtot = 0.0000 - SC_BOND= 4.2642 SC_ANGLE= 3.3373 SC_DIHED = 3.0778 - SC_14NB= 0.3253 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 333000 TIME(PS) = 686.000 TEMP(K) = 295.78 PRESS = 0.0 - Etot = -15598.5744 EKtot = 3491.0857 EPtot = -19089.6601 - BOND = 25.7098 ANGLE = 20.3896 DIHED = 18.5133 - 1-4 NB = 16.0410 1-4 EEL = -644.7129 VDWAALS = 2931.0487 - EELEC = -21456.6496 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59964.7737 - Density = 0.9899 - DV/DL = 64.3764 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 333000 TIME(PS) = 686.000 TEMP(K) = 295.63 PRESS = 0.0 - Etot = -15594.2082 EKtot = 3495.4519 EPtot = -19089.6601 - BOND = 25.7098 ANGLE = 20.3896 DIHED = 18.5133 - 1-4 NB = 16.0410 1-4 EEL = -644.7129 VDWAALS = 2931.0487 - EELEC = -21456.6496 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59964.7737 - Density = 0.9911 - DV/DL = 64.3764 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 270.49 - SC_Etot= 5.6439 SC_EKtot= 5.6439 SC_EPtot = 0.0000 - SC_BOND= 2.6293 SC_ANGLE= 2.3017 SC_DIHED = 3.9557 - SC_14NB= 0.1580 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 334000 TIME(PS) = 688.000 TEMP(K) = 299.23 PRESS = 0.0 - Etot = -15512.0056 EKtot = 3531.7922 EPtot = -19043.7978 - BOND = 24.9315 ANGLE = 12.3706 DIHED = 13.8976 - 1-4 NB = 14.7018 1-4 EEL = -644.6331 VDWAALS = 2778.3051 - EELEC = -21243.3714 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60368.7405 - Density = 0.9833 - DV/DL = 72.1607 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 334000 TIME(PS) = 688.000 TEMP(K) = 299.21 PRESS = 0.0 - Etot = -15505.9856 EKtot = 3537.8123 EPtot = -19043.7978 - BOND = 24.9315 ANGLE = 12.3706 DIHED = 13.8976 - 1-4 NB = 14.7018 1-4 EEL = -644.6331 VDWAALS = 2778.3051 - EELEC = -21243.3714 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60368.7405 - Density = 0.9845 - DV/DL = 72.1607 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 327.42 - SC_Etot= 6.8319 SC_EKtot= 6.8319 SC_EPtot = 0.0000 - SC_BOND= 4.1115 SC_ANGLE= 3.2519 SC_DIHED = 3.3085 - SC_14NB= 0.3306 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 335000 TIME(PS) = 690.000 TEMP(K) = 300.22 PRESS = 0.0 - Etot = -15518.3533 EKtot = 3543.4636 EPtot = -19061.8169 - BOND = 23.4553 ANGLE = 19.6670 DIHED = 14.8247 - 1-4 NB = 16.2411 1-4 EEL = -642.8212 VDWAALS = 2813.8097 - EELEC = -21306.9935 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60098.3050 - Density = 0.9877 - DV/DL = 96.6043 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 335000 TIME(PS) = 690.000 TEMP(K) = 300.30 PRESS = 0.0 - Etot = -15511.1511 EKtot = 3550.6658 EPtot = -19061.8169 - BOND = 23.4553 ANGLE = 19.6670 DIHED = 14.8247 - 1-4 NB = 16.2411 1-4 EEL = -642.8212 VDWAALS = 2813.8097 - EELEC = -21306.9935 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60098.3050 - Density = 0.9889 - DV/DL = 96.6043 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 357.00 - SC_Etot= 7.4490 SC_EKtot= 7.4490 SC_EPtot = 0.0000 - SC_BOND= 1.9263 SC_ANGLE= 5.4112 SC_DIHED = 3.7507 - SC_14NB= 0.1833 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 336000 TIME(PS) = 692.000 TEMP(K) = 298.91 PRESS = 0.0 - Etot = -15594.2741 EKtot = 3527.9836 EPtot = -19122.2578 - BOND = 19.5085 ANGLE = 22.3267 DIHED = 14.2475 - 1-4 NB = 13.8384 1-4 EEL = -637.2628 VDWAALS = 2794.7863 - EELEC = -21349.7024 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59732.8152 - Density = 0.9938 - DV/DL = 74.6413 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 336000 TIME(PS) = 692.000 TEMP(K) = 298.82 PRESS = 0.0 - Etot = -15589.1315 EKtot = 3533.1262 EPtot = -19122.2578 - BOND = 19.5085 ANGLE = 22.3267 DIHED = 14.2475 - 1-4 NB = 13.8384 1-4 EEL = -637.2628 VDWAALS = 2794.7863 - EELEC = -21349.7024 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59732.8152 - Density = 0.9950 - DV/DL = 74.6413 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 266.61 - SC_Etot= 5.5630 SC_EKtot= 5.5630 SC_EPtot = 0.0000 - SC_BOND= 2.8752 SC_ANGLE= 1.0881 SC_DIHED = 3.1348 - SC_14NB= 0.0158 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 337000 TIME(PS) = 694.000 TEMP(K) = 299.62 PRESS = 0.0 - Etot = -15530.4249 EKtot = 3536.3435 EPtot = -19066.7684 - BOND = 25.2356 ANGLE = 20.2230 DIHED = 12.9821 - 1-4 NB = 16.1744 1-4 EEL = -644.1943 VDWAALS = 2848.8864 - EELEC = -21346.0756 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59778.9745 - Density = 0.9930 - DV/DL = 67.5735 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 337000 TIME(PS) = 694.000 TEMP(K) = 299.43 PRESS = 0.0 - Etot = -15526.4136 EKtot = 3540.3547 EPtot = -19066.7684 - BOND = 25.2356 ANGLE = 20.2230 DIHED = 12.9821 - 1-4 NB = 16.1744 1-4 EEL = -644.1943 VDWAALS = 2848.8864 - EELEC = -21346.0756 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59778.9745 - Density = 0.9942 - DV/DL = 67.5735 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 272.36 - SC_Etot= 5.6830 SC_EKtot= 5.6830 SC_EPtot = 0.0000 - SC_BOND= 3.5335 SC_ANGLE= 2.7766 SC_DIHED = 3.0954 - SC_14NB= -0.1052 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 338000 TIME(PS) = 696.000 TEMP(K) = 309.47 PRESS = 0.0 - Etot = -15466.5953 EKtot = 3652.6199 EPtot = -19119.2152 - BOND = 16.9141 ANGLE = 23.1889 DIHED = 13.5731 - 1-4 NB = 15.0460 1-4 EEL = -638.6943 VDWAALS = 2717.1017 - EELEC = -21266.3447 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59574.0660 - Density = 0.9964 - DV/DL = 67.2956 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 338000 TIME(PS) = 696.000 TEMP(K) = 309.46 PRESS = 0.0 - Etot = -15460.2228 EKtot = 3658.9924 EPtot = -19119.2152 - BOND = 16.9141 ANGLE = 23.1889 DIHED = 13.5731 - 1-4 NB = 15.0460 1-4 EEL = -638.6943 VDWAALS = 2717.1017 - EELEC = -21266.3447 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59574.0660 - Density = 0.9976 - DV/DL = 67.2956 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 305.50 - SC_Etot= 6.3743 SC_EKtot= 6.3743 SC_EPtot = 0.0000 - SC_BOND= 1.0883 SC_ANGLE= 5.5307 SC_DIHED = 3.9837 - SC_14NB= 0.0096 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 339000 TIME(PS) = 698.000 TEMP(K) = 300.11 PRESS = 0.0 - Etot = -15541.1374 EKtot = 3542.1589 EPtot = -19083.2963 - BOND = 17.9441 ANGLE = 20.5637 DIHED = 17.8556 - 1-4 NB = 14.0036 1-4 EEL = -642.6997 VDWAALS = 2916.6128 - EELEC = -21427.5764 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60225.4197 - Density = 0.9856 - DV/DL = 61.5858 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 339000 TIME(PS) = 698.000 TEMP(K) = 300.07 PRESS = 0.0 - Etot = -15535.3395 EKtot = 3547.9568 EPtot = -19083.2963 - BOND = 17.9441 ANGLE = 20.5637 DIHED = 17.8556 - 1-4 NB = 14.0036 1-4 EEL = -642.6997 VDWAALS = 2916.6128 - EELEC = -21427.5764 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60225.4197 - Density = 0.9868 - DV/DL = 61.5858 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 318.57 - SC_Etot= 6.6472 SC_EKtot= 6.6472 SC_EPtot = 0.0000 - SC_BOND= 1.7031 SC_ANGLE= 8.3884 SC_DIHED = 3.2114 - SC_14NB= 1.1200 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.07376 - -| TI region 1 - - - NSTEP = 340000 TIME(PS) = 700.000 TEMP(K) = 297.15 PRESS = 0.0 - Etot = -15624.8788 EKtot = 3507.2822 EPtot = -19132.1610 - BOND = 22.3526 ANGLE = 16.9524 DIHED = 21.0170 - 1-4 NB = 14.4448 1-4 EEL = -637.8472 VDWAALS = 2732.3331 - EELEC = -21301.4138 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59728.4792 - Density = 0.9938 - DV/DL = 48.2707 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 340000 TIME(PS) = 700.000 TEMP(K) = 297.20 PRESS = 0.0 - Etot = -15618.1571 EKtot = 3514.0039 EPtot = -19132.1610 - BOND = 22.3526 ANGLE = 16.9524 DIHED = 21.0170 - 1-4 NB = 14.4448 1-4 EEL = -637.8472 VDWAALS = 2732.3331 - EELEC = -21301.4138 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59728.4792 - Density = 0.9951 - DV/DL = 48.2707 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 347.56 - SC_Etot= 7.2520 SC_EKtot= 7.2520 SC_EPtot = 0.0000 - SC_BOND= 2.5284 SC_ANGLE= 3.2271 SC_DIHED = 5.5910 - SC_14NB= 0.1254 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 341000 TIME(PS) = 702.000 TEMP(K) = 295.59 PRESS = 0.0 - Etot = -15672.1527 EKtot = 3488.8228 EPtot = -19160.9754 - BOND = 24.4626 ANGLE = 14.0574 DIHED = 11.7526 - 1-4 NB = 14.7018 1-4 EEL = -638.3127 VDWAALS = 2878.4359 - EELEC = -21466.0729 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59271.1777 - Density = 1.0015 - DV/DL = 77.1169 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 341000 TIME(PS) = 702.000 TEMP(K) = 295.51 PRESS = 0.0 - Etot = -15666.9037 EKtot = 3494.0718 EPtot = -19160.9754 - BOND = 24.4626 ANGLE = 14.0574 DIHED = 11.7526 - 1-4 NB = 14.7018 1-4 EEL = -638.3127 VDWAALS = 2878.4359 - EELEC = -21466.0729 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59271.1777 - Density = 1.0027 - DV/DL = 77.1169 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 260.64 - SC_Etot= 5.4383 SC_EKtot= 5.4383 SC_EPtot = 0.0000 - SC_BOND= 4.7903 SC_ANGLE= 4.3938 SC_DIHED = 2.9314 - SC_14NB= 0.4638 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 342000 TIME(PS) = 704.000 TEMP(K) = 300.82 PRESS = 0.0 - Etot = -15415.5077 EKtot = 3550.5977 EPtot = -18966.1054 - BOND = 21.7468 ANGLE = 23.1815 DIHED = 14.6699 - 1-4 NB = 13.8570 1-4 EEL = -644.0367 VDWAALS = 2614.7842 - EELEC = -21010.3080 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59817.9186 - Density = 0.9923 - DV/DL = 57.2937 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 342000 TIME(PS) = 704.000 TEMP(K) = 300.98 PRESS = 0.0 - Etot = -15407.3402 EKtot = 3558.7651 EPtot = -18966.1054 - BOND = 21.7468 ANGLE = 23.1815 DIHED = 14.6699 - 1-4 NB = 13.8570 1-4 EEL = -644.0367 VDWAALS = 2614.7842 - EELEC = -21010.3080 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59817.9186 - Density = 0.9936 - DV/DL = 57.2937 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 408.94 - SC_Etot= 8.5327 SC_EKtot= 8.5327 SC_EPtot = 0.0000 - SC_BOND= 1.8261 SC_ANGLE= 3.1422 SC_DIHED = 3.8114 - SC_14NB= 0.2027 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 343000 TIME(PS) = 706.000 TEMP(K) = 294.49 PRESS = 0.0 - Etot = -15515.4508 EKtot = 3475.7856 EPtot = -18991.2365 - BOND = 20.1085 ANGLE = 13.3412 DIHED = 18.4391 - 1-4 NB = 16.7618 1-4 EEL = -648.0539 VDWAALS = 2819.9826 - EELEC = -21231.8158 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59650.4801 - Density = 0.9951 - DV/DL = 51.5235 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 343000 TIME(PS) = 706.000 TEMP(K) = 294.07 PRESS = 0.0 - Etot = -15514.1984 EKtot = 3477.0381 EPtot = -18991.2365 - BOND = 20.1085 ANGLE = 13.3412 DIHED = 18.4391 - 1-4 NB = 16.7618 1-4 EEL = -648.0539 VDWAALS = 2819.9826 - EELEC = -21231.8158 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59650.4801 - Density = 0.9964 - DV/DL = 51.5235 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 170.58 - SC_Etot= 3.5591 SC_EKtot= 3.5591 SC_EPtot = 0.0000 - SC_BOND= 2.5343 SC_ANGLE= 3.3209 SC_DIHED = 2.6516 - SC_14NB= 0.3575 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 344000 TIME(PS) = 708.000 TEMP(K) = 297.22 PRESS = 0.0 - Etot = -15510.4149 EKtot = 3508.0481 EPtot = -19018.4630 - BOND = 24.7671 ANGLE = 22.5394 DIHED = 16.6261 - 1-4 NB = 17.0291 1-4 EEL = -649.3596 VDWAALS = 2695.2290 - EELEC = -21145.2942 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59712.8420 - Density = 0.9941 - DV/DL = 56.8965 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 344000 TIME(PS) = 708.000 TEMP(K) = 296.85 PRESS = 0.0 - Etot = -15508.5145 EKtot = 3509.9485 EPtot = -19018.4630 - BOND = 24.7671 ANGLE = 22.5394 DIHED = 16.6261 - 1-4 NB = 17.0291 1-4 EEL = -649.3596 VDWAALS = 2695.2290 - EELEC = -21145.2942 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59712.8420 - Density = 0.9953 - DV/DL = 56.8965 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 147.84 - SC_Etot= 3.0848 SC_EKtot= 3.0848 SC_EPtot = 0.0000 - SC_BOND= 5.1428 SC_ANGLE= 0.9535 SC_DIHED = 4.0469 - SC_14NB= 0.0351 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 345000 TIME(PS) = 710.000 TEMP(K) = 301.06 PRESS = 0.0 - Etot = -15534.0627 EKtot = 3553.4385 EPtot = -19087.5012 - BOND = 16.7371 ANGLE = 18.0787 DIHED = 17.5068 - 1-4 NB = 15.3496 1-4 EEL = -639.7989 VDWAALS = 2788.8590 - EELEC = -21304.2337 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59358.5811 - Density = 1.0000 - DV/DL = 85.2640 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 345000 TIME(PS) = 710.000 TEMP(K) = 301.05 PRESS = 0.0 - Etot = -15527.8933 EKtot = 3559.6079 EPtot = -19087.5012 - BOND = 16.7371 ANGLE = 18.0787 DIHED = 17.5068 - 1-4 NB = 15.3496 1-4 EEL = -639.7989 VDWAALS = 2788.8590 - EELEC = -21304.2337 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59358.5811 - Density = 1.0013 - DV/DL = 85.2640 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 332.89 - SC_Etot= 6.9459 SC_EKtot= 6.9459 SC_EPtot = 0.0000 - SC_BOND= 1.7426 SC_ANGLE= 4.4757 SC_DIHED = 4.3326 - SC_14NB= -0.0620 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 346000 TIME(PS) = 712.000 TEMP(K) = 301.65 PRESS = 0.0 - Etot = -15506.6787 EKtot = 3560.3604 EPtot = -19067.0391 - BOND = 19.7202 ANGLE = 29.2167 DIHED = 12.3343 - 1-4 NB = 17.1533 1-4 EEL = -643.1114 VDWAALS = 2779.2291 - EELEC = -21281.5812 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59377.3646 - Density = 0.9997 - DV/DL = 53.9014 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 346000 TIME(PS) = 712.000 TEMP(K) = 301.74 PRESS = 0.0 - Etot = -15499.3081 EKtot = 3567.7310 EPtot = -19067.0391 - BOND = 19.7202 ANGLE = 29.2167 DIHED = 12.3343 - 1-4 NB = 17.1533 1-4 EEL = -643.1114 VDWAALS = 2779.2291 - EELEC = -21281.5812 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59377.3646 - Density = 1.0009 - DV/DL = 53.9014 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 369.24 - SC_Etot= 7.7044 SC_EKtot= 7.7044 SC_EPtot = 0.0000 - SC_BOND= 3.0653 SC_ANGLE= 2.1234 SC_DIHED = 3.7364 - SC_14NB= -0.0619 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 347000 TIME(PS) = 714.000 TEMP(K) = 297.98 PRESS = 0.0 - Etot = -15630.6811 EKtot = 3517.0552 EPtot = -19147.7362 - BOND = 16.8977 ANGLE = 15.5239 DIHED = 14.0427 - 1-4 NB = 13.5053 1-4 EEL = -637.9646 VDWAALS = 2825.7499 - EELEC = -21395.4911 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59228.5162 - Density = 1.0022 - DV/DL = 62.3597 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 347000 TIME(PS) = 714.000 TEMP(K) = 297.69 PRESS = 0.0 - Etot = -15627.9181 EKtot = 3519.8181 EPtot = -19147.7362 - BOND = 16.8977 ANGLE = 15.5239 DIHED = 14.0427 - 1-4 NB = 13.5053 1-4 EEL = -637.9646 VDWAALS = 2825.7499 - EELEC = -21395.4911 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59228.5162 - Density = 1.0034 - DV/DL = 62.3597 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 199.82 - SC_Etot= 4.1693 SC_EKtot= 4.1693 SC_EPtot = 0.0000 - SC_BOND= 0.1871 SC_ANGLE= 6.8893 SC_DIHED = 6.6402 - SC_14NB= 0.0828 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 348000 TIME(PS) = 716.000 TEMP(K) = 299.71 PRESS = 0.0 - Etot = -15556.0653 EKtot = 3537.4819 EPtot = -19093.5472 - BOND = 17.9208 ANGLE = 13.7320 DIHED = 20.0106 - 1-4 NB = 15.0514 1-4 EEL = -635.1011 VDWAALS = 2683.0487 - EELEC = -21208.2097 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58899.4967 - Density = 1.0078 - DV/DL = 45.7982 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 348000 TIME(PS) = 716.000 TEMP(K) = 299.61 PRESS = 0.0 - Etot = -15551.0170 EKtot = 3542.5303 EPtot = -19093.5472 - BOND = 17.9208 ANGLE = 13.7320 DIHED = 20.0106 - 1-4 NB = 15.0514 1-4 EEL = -635.1011 VDWAALS = 2683.0487 - EELEC = -21208.2097 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58899.4967 - Density = 1.0091 - DV/DL = 45.7982 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 281.31 - SC_Etot= 5.8697 SC_EKtot= 5.8697 SC_EPtot = 0.0000 - SC_BOND= 2.1715 SC_ANGLE= 4.4577 SC_DIHED = 5.6469 - SC_14NB= 0.5896 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 349000 TIME(PS) = 718.000 TEMP(K) = 293.61 PRESS = 0.0 - Etot = -15625.7813 EKtot = 3465.4233 EPtot = -19091.2047 - BOND = 22.5385 ANGLE = 22.6486 DIHED = 16.2189 - 1-4 NB = 15.2500 1-4 EEL = -642.2586 VDWAALS = 2793.7793 - EELEC = -21319.3814 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59734.6224 - Density = 0.9937 - DV/DL = 86.1089 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 349000 TIME(PS) = 718.000 TEMP(K) = 293.52 PRESS = 0.0 - Etot = -15620.7310 EKtot = 3470.4736 EPtot = -19091.2047 - BOND = 22.5385 ANGLE = 22.6486 DIHED = 16.2189 - 1-4 NB = 15.2500 1-4 EEL = -642.2586 VDWAALS = 2793.7793 - EELEC = -21319.3814 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59734.6224 - Density = 0.9949 - DV/DL = 86.1089 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 261.45 - SC_Etot= 5.4553 SC_EKtot= 5.4553 SC_EPtot = 0.0000 - SC_BOND= 4.2220 SC_ANGLE= 2.2401 SC_DIHED = 5.1307 - SC_14NB= 0.1850 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.01389 -wrapping first mol.: 0.00000 0.00000 34.01389 - -| TI region 1 - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 293.04 PRESS = 0.0 - Etot = -15614.6245 EKtot = 3458.7666 EPtot = -19073.3911 - BOND = 15.5982 ANGLE = 20.5505 DIHED = 17.5543 - 1-4 NB = 15.5145 1-4 EEL = -640.2116 VDWAALS = 2758.2199 - EELEC = -21260.6168 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59414.2122 - Density = 0.9991 - DV/DL = 79.8366 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 293.23 PRESS = 0.0 - Etot = -15606.2915 EKtot = 3467.0996 EPtot = -19073.3911 - BOND = 15.5982 ANGLE = 20.5505 DIHED = 17.5543 - 1-4 NB = 15.5145 1-4 EEL = -640.2116 VDWAALS = 2758.2199 - EELEC = -21260.6168 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59414.2122 - Density = 1.0003 - DV/DL = 79.8366 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 436.51 - SC_Etot= 9.1079 SC_EKtot= 9.1079 SC_EPtot = 0.0000 - SC_BOND= 2.7460 SC_ANGLE= 5.5657 SC_DIHED = 3.9350 - SC_14NB= 0.1134 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 298.46 PRESS = 0.0 - Etot = -15510.5999 EKtot = 3522.6842 EPtot = -19033.2841 - BOND = 22.0542 ANGLE = 20.6439 DIHED = 16.9835 - 1-4 NB = 14.6356 1-4 EEL = -639.9352 VDWAALS = 2786.7194 - EELEC = -21254.3855 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59942.2911 - Density = 0.9903 - DV/DL = 65.9448 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.80 PRESS = 0.0 - Etot = 73.9600 EKtot = 44.8356 EPtot = 63.3507 - BOND = 3.8083 ANGLE = 3.6810 DIHED = 3.4796 - 1-4 NB = 1.4156 1-4 EEL = 4.3360 VDWAALS = 68.2473 - EELEC = 104.1259 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 384.0021 - Density = 0.0063 - DV/DL = 12.6761 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 298.40 PRESS = 0.0 - Etot = -15505.0415 EKtot = 3528.2425 EPtot = -19033.2841 - BOND = 22.0542 ANGLE = 20.6439 DIHED = 16.9835 - 1-4 NB = 14.6356 1-4 EEL = -639.9352 VDWAALS = 2786.7194 - EELEC = -21254.3855 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59942.2911 - Density = 0.9915 - DV/DL = 65.9448 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 300.96 - SC_Etot= 16.0579 SC_EKtot= 6.2797 SC_EPtot = 9.7782 - SC_BOND= 2.6793 SC_ANGLE= 2.9895 SC_DIHED = 3.9430 - SC_14NB= 0.2668 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.80 PRESS = 0.0 - Etot = 73.9995 EKtot = 44.9286 EPtot = 63.3507 - BOND = 3.8083 ANGLE = 3.6810 DIHED = 3.4796 - 1-4 NB = 1.4156 1-4 EEL = 4.3360 VDWAALS = 68.2473 - EELEC = 104.1259 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 384.0021 - Density = 0.0064 - DV/DL = 12.6761 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 90.37 - SC_Etot= 2.9197 SC_EKtot= 1.8855 SC_EPtot = 2.3269 - SC_BOND= 1.4552 SC_ANGLE= 1.3066 SC_DIHED = 0.9152 - SC_14NB= 0.2246 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.80 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 65.2886 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3365 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 65.2886 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 351000 TIME(PS) = 722.000 TEMP(K) = 298.37 PRESS = 0.0 - Etot = -15681.0529 EKtot = 3521.6787 EPtot = -19202.7316 - BOND = 26.2407 ANGLE = 24.2973 DIHED = 10.0537 - 1-4 NB = 17.2866 1-4 EEL = -652.0619 VDWAALS = 2992.1648 - EELEC = -21620.7128 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59226.1534 - Density = 1.0023 - DV/DL = 50.1383 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 351000 TIME(PS) = 722.000 TEMP(K) = 298.11 PRESS = 0.0 - Etot = -15677.8883 EKtot = 3524.8433 EPtot = -19202.7316 - BOND = 26.2407 ANGLE = 24.2973 DIHED = 10.0537 - 1-4 NB = 17.2866 1-4 EEL = -652.0619 VDWAALS = 2992.1648 - EELEC = -21620.7128 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59226.1534 - Density = 1.0035 - DV/DL = 50.1383 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 173.30 - SC_Etot= 3.6159 SC_EKtot= 3.6159 SC_EPtot = 0.0000 - SC_BOND= 2.9581 SC_ANGLE= 5.1090 SC_DIHED = 2.8386 - SC_14NB= 0.9643 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 352000 TIME(PS) = 724.000 TEMP(K) = 297.66 PRESS = 0.0 - Etot = -15545.7269 EKtot = 3513.2634 EPtot = -19058.9903 - BOND = 16.2199 ANGLE = 14.7998 DIHED = 17.4613 - 1-4 NB = 16.2942 1-4 EEL = -639.2425 VDWAALS = 2799.8757 - EELEC = -21284.3987 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59917.7763 - Density = 0.9907 - DV/DL = 52.4742 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 352000 TIME(PS) = 724.000 TEMP(K) = 297.44 PRESS = 0.0 - Etot = -15542.1190 EKtot = 3516.8713 EPtot = -19058.9903 - BOND = 16.2199 ANGLE = 14.7998 DIHED = 17.4613 - 1-4 NB = 16.2942 1-4 EEL = -639.2425 VDWAALS = 2799.8757 - EELEC = -21284.3987 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59917.7763 - Density = 0.9919 - DV/DL = 52.4742 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 212.83 - SC_Etot= 4.4408 SC_EKtot= 4.4408 SC_EPtot = 0.0000 - SC_BOND= 2.3733 SC_ANGLE= 4.5269 SC_DIHED = 5.8743 - SC_14NB= 0.5810 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 353000 TIME(PS) = 726.000 TEMP(K) = 301.58 PRESS = 0.0 - Etot = -15469.0380 EKtot = 3559.4824 EPtot = -19028.5204 - BOND = 19.3796 ANGLE = 19.3802 DIHED = 15.6033 - 1-4 NB = 12.9322 1-4 EEL = -632.1205 VDWAALS = 2786.5507 - EELEC = -21250.2458 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60105.7340 - Density = 0.9876 - DV/DL = 79.2240 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 353000 TIME(PS) = 726.000 TEMP(K) = 301.42 PRESS = 0.0 - Etot = -15464.6171 EKtot = 3563.9033 EPtot = -19028.5204 - BOND = 19.3796 ANGLE = 19.3802 DIHED = 15.6033 - 1-4 NB = 12.9322 1-4 EEL = -632.1205 VDWAALS = 2786.5507 - EELEC = -21250.2458 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60105.7340 - Density = 0.9888 - DV/DL = 79.2240 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 223.07 - SC_Etot= 4.6546 SC_EKtot= 4.6546 SC_EPtot = 0.0000 - SC_BOND= 0.6111 SC_ANGLE= 3.6271 SC_DIHED = 5.1674 - SC_14NB= -0.0135 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 354000 TIME(PS) = 728.000 TEMP(K) = 297.76 PRESS = 0.0 - Etot = -15460.7268 EKtot = 3514.4856 EPtot = -18975.2124 - BOND = 15.8019 ANGLE = 21.7237 DIHED = 14.4103 - 1-4 NB = 14.1037 1-4 EEL = -641.0284 VDWAALS = 2794.0792 - EELEC = -21194.3027 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60338.3799 - Density = 0.9838 - DV/DL = 70.6888 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 354000 TIME(PS) = 728.000 TEMP(K) = 297.55 PRESS = 0.0 - Etot = -15456.9920 EKtot = 3518.2205 EPtot = -18975.2124 - BOND = 15.8019 ANGLE = 21.7237 DIHED = 14.4103 - 1-4 NB = 14.1037 1-4 EEL = -641.0284 VDWAALS = 2794.0792 - EELEC = -21194.3027 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60338.3799 - Density = 0.9850 - DV/DL = 70.6888 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 184.47 - SC_Etot= 3.8491 SC_EKtot= 3.8491 SC_EPtot = 0.0000 - SC_BOND= 5.8776 SC_ANGLE= 2.4648 SC_DIHED = 3.8616 - SC_14NB= 0.1097 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 355000 TIME(PS) = 730.000 TEMP(K) = 309.36 PRESS = 0.0 - Etot = -15465.3188 EKtot = 3651.3308 EPtot = -19116.6496 - BOND = 21.4030 ANGLE = 18.1785 DIHED = 17.7221 - 1-4 NB = 15.2074 1-4 EEL = -639.6111 VDWAALS = 2871.3532 - EELEC = -21420.9027 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60242.8495 - Density = 0.9853 - DV/DL = 67.3415 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 355000 TIME(PS) = 730.000 TEMP(K) = 309.21 PRESS = 0.0 - Etot = -15460.6694 EKtot = 3655.9802 EPtot = -19116.6496 - BOND = 21.4030 ANGLE = 18.1785 DIHED = 17.7221 - 1-4 NB = 15.2074 1-4 EEL = -639.6111 VDWAALS = 2871.3532 - EELEC = -21420.9027 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60242.8495 - Density = 0.9866 - DV/DL = 67.3415 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 251.90 - SC_Etot= 5.2559 SC_EKtot= 5.2559 SC_EPtot = 0.0000 - SC_BOND= 4.9651 SC_ANGLE= 2.1595 SC_DIHED = 4.2356 - SC_14NB= -0.1032 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 356000 TIME(PS) = 732.000 TEMP(K) = 294.82 PRESS = 0.0 - Etot = -15538.1806 EKtot = 3479.7898 EPtot = -19017.9703 - BOND = 31.6231 ANGLE = 20.7437 DIHED = 21.2525 - 1-4 NB = 14.6451 1-4 EEL = -644.3256 VDWAALS = 2727.1785 - EELEC = -21189.0876 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60592.9237 - Density = 0.9796 - DV/DL = 90.5442 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 356000 TIME(PS) = 732.000 TEMP(K) = 294.89 PRESS = 0.0 - Etot = -15531.2426 EKtot = 3486.7278 EPtot = -19017.9703 - BOND = 31.6231 ANGLE = 20.7437 DIHED = 21.2525 - 1-4 NB = 14.6451 1-4 EEL = -644.3256 VDWAALS = 2727.1785 - EELEC = -21189.0876 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60592.9237 - Density = 0.9809 - DV/DL = 90.5442 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 342.73 - SC_Etot= 7.1512 SC_EKtot= 7.1512 SC_EPtot = 0.0000 - SC_BOND= 0.8173 SC_ANGLE= 2.6342 SC_DIHED = 3.5746 - SC_14NB= 0.2366 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 357000 TIME(PS) = 734.000 TEMP(K) = 291.39 PRESS = 0.0 - Etot = -15510.0776 EKtot = 3439.2874 EPtot = -18949.3649 - BOND = 20.4710 ANGLE = 22.2665 DIHED = 23.2421 - 1-4 NB = 15.5378 1-4 EEL = -641.7262 VDWAALS = 2796.6582 - EELEC = -21185.8143 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60719.6075 - Density = 0.9776 - DV/DL = 72.9989 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 357000 TIME(PS) = 734.000 TEMP(K) = 291.57 PRESS = 0.0 - Etot = -15501.8979 EKtot = 3447.4670 EPtot = -18949.3649 - BOND = 20.4710 ANGLE = 22.2665 DIHED = 23.2421 - 1-4 NB = 15.5378 1-4 EEL = -641.7262 VDWAALS = 2796.6582 - EELEC = -21185.8143 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60719.6075 - Density = 0.9788 - DV/DL = 72.9989 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 414.43 - SC_Etot= 8.6474 SC_EKtot= 8.6474 SC_EPtot = 0.0000 - SC_BOND= 1.5131 SC_ANGLE= 2.9891 SC_DIHED = 4.3787 - SC_14NB= 0.1221 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 358000 TIME(PS) = 736.000 TEMP(K) = 290.63 PRESS = 0.0 - Etot = -15551.5841 EKtot = 3430.3118 EPtot = -18981.8959 - BOND = 17.4058 ANGLE = 28.4237 DIHED = 15.3888 - 1-4 NB = 15.8938 1-4 EEL = -641.7221 VDWAALS = 2793.2248 - EELEC = -21210.5107 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60603.5780 - Density = 0.9795 - DV/DL = 72.7817 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 358000 TIME(PS) = 736.000 TEMP(K) = 290.76 PRESS = 0.0 - Etot = -15544.0587 EKtot = 3437.8372 EPtot = -18981.8959 - BOND = 17.4058 ANGLE = 28.4237 DIHED = 15.3888 - 1-4 NB = 15.8938 1-4 EEL = -641.7221 VDWAALS = 2793.2248 - EELEC = -21210.5107 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60603.5780 - Density = 0.9807 - DV/DL = 72.7817 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 375.63 - SC_Etot= 7.8377 SC_EKtot= 7.8377 SC_EPtot = 0.0000 - SC_BOND= 2.7893 SC_ANGLE= 1.3409 SC_DIHED = 3.8363 - SC_14NB= 0.1664 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 359000 TIME(PS) = 738.000 TEMP(K) = 299.21 PRESS = 0.0 - Etot = -15474.1745 EKtot = 3531.5762 EPtot = -19005.7507 - BOND = 29.6929 ANGLE = 12.4127 DIHED = 15.5878 - 1-4 NB = 16.8245 1-4 EEL = -643.6224 VDWAALS = 2786.1432 - EELEC = -21222.7894 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60355.2068 - Density = 0.9835 - DV/DL = 80.8300 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 359000 TIME(PS) = 738.000 TEMP(K) = 299.24 PRESS = 0.0 - Etot = -15467.6430 EKtot = 3538.1077 EPtot = -19005.7507 - BOND = 29.6929 ANGLE = 12.4127 DIHED = 15.5878 - 1-4 NB = 16.8245 1-4 EEL = -643.6224 VDWAALS = 2786.1432 - EELEC = -21222.7894 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60355.2068 - Density = 0.9847 - DV/DL = 80.8300 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 339.99 - SC_Etot= 7.0940 SC_EKtot= 7.0940 SC_EPtot = 0.0000 - SC_BOND= 2.2084 SC_ANGLE= 2.6141 SC_DIHED = 3.6797 - SC_14NB= 0.2678 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.16768 - -| TI region 1 - - - NSTEP = 360000 TIME(PS) = 740.000 TEMP(K) = 297.01 PRESS = 0.0 - Etot = -15437.4426 EKtot = 3505.6174 EPtot = -18943.0600 - BOND = 24.8955 ANGLE = 16.8808 DIHED = 15.0105 - 1-4 NB = 17.4110 1-4 EEL = -643.6847 VDWAALS = 2728.4392 - EELEC = -21102.0123 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60223.7720 - Density = 0.9857 - DV/DL = 51.2128 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 360000 TIME(PS) = 740.000 TEMP(K) = 296.91 PRESS = 0.0 - Etot = -15432.4150 EKtot = 3510.6450 EPtot = -18943.0600 - BOND = 24.8955 ANGLE = 16.8808 DIHED = 15.0105 - 1-4 NB = 17.4110 1-4 EEL = -643.6847 VDWAALS = 2728.4392 - EELEC = -21102.0123 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60223.7720 - Density = 0.9869 - DV/DL = 51.2128 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 277.37 - SC_Etot= 5.7874 SC_EKtot= 5.7874 SC_EPtot = 0.0000 - SC_BOND= 4.4914 SC_ANGLE= 2.1169 SC_DIHED = 4.4539 - SC_14NB= 0.3767 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 361000 TIME(PS) = 742.000 TEMP(K) = 295.33 PRESS = 0.0 - Etot = -15477.1693 EKtot = 3485.7263 EPtot = -18962.8956 - BOND = 20.1126 ANGLE = 15.5145 DIHED = 20.3967 - 1-4 NB = 13.5188 1-4 EEL = -633.1326 VDWAALS = 2698.9026 - EELEC = -21098.2082 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59648.9567 - Density = 0.9952 - DV/DL = 50.3412 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 361000 TIME(PS) = 742.000 TEMP(K) = 295.12 PRESS = 0.0 - Etot = -15473.4847 EKtot = 3489.4109 EPtot = -18962.8956 - BOND = 20.1126 ANGLE = 15.5145 DIHED = 20.3967 - 1-4 NB = 13.5188 1-4 EEL = -633.1326 VDWAALS = 2698.9026 - EELEC = -21098.2082 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59648.9567 - Density = 0.9964 - DV/DL = 50.3412 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 199.11 - SC_Etot= 4.1546 SC_EKtot= 4.1546 SC_EPtot = 0.0000 - SC_BOND= 2.0997 SC_ANGLE= 3.2101 SC_DIHED = 3.7618 - SC_14NB= 0.4158 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 362000 TIME(PS) = 744.000 TEMP(K) = 303.55 PRESS = 0.0 - Etot = -15425.0969 EKtot = 3582.8066 EPtot = -19007.9035 - BOND = 20.3304 ANGLE = 22.1475 DIHED = 14.3650 - 1-4 NB = 14.2693 1-4 EEL = -637.6824 VDWAALS = 2782.2568 - EELEC = -21223.5901 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60150.9420 - Density = 0.9868 - DV/DL = 64.9811 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 362000 TIME(PS) = 744.000 TEMP(K) = 303.66 PRESS = 0.0 - Etot = -15417.4817 EKtot = 3590.4219 EPtot = -19007.9035 - BOND = 20.3304 ANGLE = 22.1475 DIHED = 14.3650 - 1-4 NB = 14.2693 1-4 EEL = -637.6824 VDWAALS = 2782.2568 - EELEC = -21223.5901 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60150.9420 - Density = 0.9881 - DV/DL = 64.9811 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 404.94 - SC_Etot= 8.4494 SC_EKtot= 8.4494 SC_EPtot = 0.0000 - SC_BOND= 1.9873 SC_ANGLE= 2.9755 SC_DIHED = 4.3044 - SC_14NB= 0.4271 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 363000 TIME(PS) = 746.000 TEMP(K) = 293.05 PRESS = 0.0 - Etot = -15612.9946 EKtot = 3458.8828 EPtot = -19071.8774 - BOND = 19.9361 ANGLE = 17.1975 DIHED = 23.4610 - 1-4 NB = 15.9402 1-4 EEL = -634.8586 VDWAALS = 2812.8841 - EELEC = -21326.4377 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60296.1791 - Density = 0.9845 - DV/DL = 81.5878 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 363000 TIME(PS) = 746.000 TEMP(K) = 292.80 PRESS = 0.0 - Etot = -15609.8577 EKtot = 3462.0198 EPtot = -19071.8774 - BOND = 19.9361 ANGLE = 17.1975 DIHED = 23.4610 - 1-4 NB = 15.9402 1-4 EEL = -634.8586 VDWAALS = 2812.8841 - EELEC = -21326.4377 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60296.1791 - Density = 0.9857 - DV/DL = 81.5878 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 223.14 - SC_Etot= 4.6560 SC_EKtot= 4.6560 SC_EPtot = 0.0000 - SC_BOND= 1.9525 SC_ANGLE= 1.4487 SC_DIHED = 3.7647 - SC_14NB= 0.4051 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 364000 TIME(PS) = 748.000 TEMP(K) = 300.72 PRESS = 0.0 - Etot = -15481.0153 EKtot = 3549.4082 EPtot = -19030.4235 - BOND = 23.9904 ANGLE = 15.4811 DIHED = 14.0514 - 1-4 NB = 14.9538 1-4 EEL = -639.4259 VDWAALS = 2708.8972 - EELEC = -21168.3715 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59865.0695 - Density = 0.9916 - DV/DL = 59.4125 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 364000 TIME(PS) = 748.000 TEMP(K) = 300.94 PRESS = 0.0 - Etot = -15472.2116 EKtot = 3558.2119 EPtot = -19030.4235 - BOND = 23.9904 ANGLE = 15.4811 DIHED = 14.0514 - 1-4 NB = 14.9538 1-4 EEL = -639.4259 VDWAALS = 2708.8972 - EELEC = -21168.3715 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59865.0695 - Density = 0.9928 - DV/DL = 59.4125 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 424.61 - SC_Etot= 8.8596 SC_EKtot= 8.8596 SC_EPtot = 0.0000 - SC_BOND= 5.4828 SC_ANGLE= 3.8369 SC_DIHED = 3.4872 - SC_14NB= 0.5336 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 365000 TIME(PS) = 750.000 TEMP(K) = 299.98 PRESS = 0.0 - Etot = -15481.5627 EKtot = 3540.5889 EPtot = -19022.1516 - BOND = 18.8866 ANGLE = 20.2075 DIHED = 20.4665 - 1-4 NB = 14.9717 1-4 EEL = -638.8192 VDWAALS = 2785.8106 - EELEC = -21243.6752 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60526.3175 - Density = 0.9807 - DV/DL = 65.7483 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 365000 TIME(PS) = 750.000 TEMP(K) = 300.03 PRESS = 0.0 - Etot = -15474.6899 EKtot = 3547.4617 EPtot = -19022.1516 - BOND = 18.8866 ANGLE = 20.2075 DIHED = 20.4665 - 1-4 NB = 14.9717 1-4 EEL = -638.8192 VDWAALS = 2785.8106 - EELEC = -21243.6752 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60526.3175 - Density = 0.9819 - DV/DL = 65.7483 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 339.20 - SC_Etot= 7.0776 SC_EKtot= 7.0776 SC_EPtot = 0.0000 - SC_BOND= 1.7376 SC_ANGLE= 3.6831 SC_DIHED = 3.6365 - SC_14NB= 0.0986 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 366000 TIME(PS) = 752.000 TEMP(K) = 298.13 PRESS = 0.0 - Etot = -15506.4267 EKtot = 3518.7795 EPtot = -19025.2062 - BOND = 18.7776 ANGLE = 14.8786 DIHED = 21.0309 - 1-4 NB = 14.2538 1-4 EEL = -641.1474 VDWAALS = 2740.7834 - EELEC = -21193.7831 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60153.8436 - Density = 0.9868 - DV/DL = 68.1572 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 366000 TIME(PS) = 752.000 TEMP(K) = 298.00 PRESS = 0.0 - Etot = -15501.7421 EKtot = 3523.4641 EPtot = -19025.2062 - BOND = 18.7776 ANGLE = 14.8786 DIHED = 21.0309 - 1-4 NB = 14.2538 1-4 EEL = -641.1474 VDWAALS = 2740.7834 - EELEC = -21193.7831 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60153.8436 - Density = 0.9880 - DV/DL = 68.1572 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 309.11 - SC_Etot= 6.4498 SC_EKtot= 6.4498 SC_EPtot = 0.0000 - SC_BOND= 3.5314 SC_ANGLE= 3.1571 SC_DIHED = 3.9100 - SC_14NB= 0.0893 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 367000 TIME(PS) = 754.000 TEMP(K) = 297.51 PRESS = 0.0 - Etot = -15442.8770 EKtot = 3511.5349 EPtot = -18954.4119 - BOND = 20.3771 ANGLE = 21.9506 DIHED = 18.5917 - 1-4 NB = 16.0608 1-4 EEL = -644.2904 VDWAALS = 2810.4494 - EELEC = -21197.5511 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60053.1479 - Density = 0.9885 - DV/DL = 69.2694 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 367000 TIME(PS) = 754.000 TEMP(K) = 297.17 PRESS = 0.0 - Etot = -15440.6963 EKtot = 3513.7156 EPtot = -18954.4119 - BOND = 20.3771 ANGLE = 21.9506 DIHED = 18.5917 - 1-4 NB = 16.0608 1-4 EEL = -644.2904 VDWAALS = 2810.4494 - EELEC = -21197.5511 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60053.1479 - Density = 0.9897 - DV/DL = 69.2694 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 152.18 - SC_Etot= 3.1752 SC_EKtot= 3.1752 SC_EPtot = 0.0000 - SC_BOND= 3.0907 SC_ANGLE= 3.0116 SC_DIHED = 5.0739 - SC_14NB= 0.1644 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 368000 TIME(PS) = 756.000 TEMP(K) = 293.96 PRESS = 0.0 - Etot = -15697.0712 EKtot = 3469.6069 EPtot = -19166.6781 - BOND = 18.9507 ANGLE = 16.6085 DIHED = 14.2563 - 1-4 NB = 16.9395 1-4 EEL = -642.1516 VDWAALS = 2934.2471 - EELEC = -21525.5286 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59630.7591 - Density = 0.9955 - DV/DL = 59.0026 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 368000 TIME(PS) = 756.000 TEMP(K) = 293.72 PRESS = 0.0 - Etot = -15693.8134 EKtot = 3472.8647 EPtot = -19166.6781 - BOND = 18.9507 ANGLE = 16.6085 DIHED = 14.2563 - 1-4 NB = 16.9395 1-4 EEL = -642.1516 VDWAALS = 2934.2471 - EELEC = -21525.5286 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59630.7591 - Density = 0.9967 - DV/DL = 59.0026 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 231.83 - SC_Etot= 4.8372 SC_EKtot= 4.8372 SC_EPtot = 0.0000 - SC_BOND= 1.5981 SC_ANGLE= 4.3114 SC_DIHED = 3.9628 - SC_14NB= 0.4023 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 369000 TIME(PS) = 758.000 TEMP(K) = 311.28 PRESS = 0.0 - Etot = -15313.6756 EKtot = 3674.0356 EPtot = -18987.7112 - BOND = 17.8279 ANGLE = 26.1443 DIHED = 19.5616 - 1-4 NB = 14.4488 1-4 EEL = -638.6168 VDWAALS = 2766.4853 - EELEC = -21193.5623 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59962.3140 - Density = 0.9899 - DV/DL = 74.2533 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 369000 TIME(PS) = 758.000 TEMP(K) = 311.16 PRESS = 0.0 - Etot = -15308.5813 EKtot = 3679.1299 EPtot = -18987.7112 - BOND = 17.8279 ANGLE = 26.1443 DIHED = 19.5616 - 1-4 NB = 14.4488 1-4 EEL = -638.6168 VDWAALS = 2766.4853 - EELEC = -21193.5623 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59962.3140 - Density = 0.9912 - DV/DL = 74.2533 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 279.19 - SC_Etot= 5.8255 SC_EKtot= 5.8255 SC_EPtot = 0.0000 - SC_BOND= 4.1867 SC_ANGLE= 1.4585 SC_DIHED = 2.8394 - SC_14NB= 0.1568 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.15366 - -| TI region 1 - - - NSTEP = 370000 TIME(PS) = 760.000 TEMP(K) = 295.11 PRESS = 0.0 - Etot = -15588.0376 EKtot = 3483.1206 EPtot = -19071.1582 - BOND = 24.3195 ANGLE = 21.5505 DIHED = 14.2318 - 1-4 NB = 12.4793 1-4 EEL = -636.0147 VDWAALS = 2683.5599 - EELEC = -21191.2844 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60149.6580 - Density = 0.9869 - DV/DL = 74.3823 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 370000 TIME(PS) = 760.000 TEMP(K) = 294.97 PRESS = 0.0 - Etot = -15583.5137 EKtot = 3487.6445 EPtot = -19071.1582 - BOND = 24.3195 ANGLE = 21.5505 DIHED = 14.2318 - 1-4 NB = 12.4793 1-4 EEL = -636.0147 VDWAALS = 2683.5599 - EELEC = -21191.2844 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60149.6580 - Density = 0.9881 - DV/DL = 74.3823 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 239.35 - SC_Etot= 4.9941 SC_EKtot= 4.9941 SC_EPtot = 0.0000 - SC_BOND= 2.2551 SC_ANGLE= 2.6960 SC_DIHED = 3.3105 - SC_14NB= 0.2917 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 371000 TIME(PS) = 762.000 TEMP(K) = 302.29 PRESS = 0.0 - Etot = -15327.5889 EKtot = 3567.9524 EPtot = -18895.5413 - BOND = 18.7412 ANGLE = 21.4063 DIHED = 17.0742 - 1-4 NB = 17.7175 1-4 EEL = -652.7818 VDWAALS = 2775.8530 - EELEC = -21093.5517 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60429.7329 - Density = 0.9823 - DV/DL = 71.8166 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 371000 TIME(PS) = 762.000 TEMP(K) = 302.25 PRESS = 0.0 - Etot = -15321.7593 EKtot = 3573.7820 EPtot = -18895.5413 - BOND = 18.7412 ANGLE = 21.4063 DIHED = 17.0742 - 1-4 NB = 17.7175 1-4 EEL = -652.7818 VDWAALS = 2775.8530 - EELEC = -21093.5517 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60429.7329 - Density = 0.9835 - DV/DL = 71.8166 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 312.46 - SC_Etot= 6.5196 SC_EKtot= 6.5196 SC_EPtot = 0.0000 - SC_BOND= 7.6674 SC_ANGLE= 1.9472 SC_DIHED = 2.8081 - SC_14NB= 0.3326 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 372000 TIME(PS) = 764.000 TEMP(K) = 295.46 PRESS = 0.0 - Etot = -15603.6260 EKtot = 3487.2502 EPtot = -19090.8762 - BOND = 18.1224 ANGLE = 21.2204 DIHED = 14.7797 - 1-4 NB = 14.5383 1-4 EEL = -640.5112 VDWAALS = 2832.6089 - EELEC = -21351.6346 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60079.0525 - Density = 0.9880 - DV/DL = 85.1216 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 372000 TIME(PS) = 764.000 TEMP(K) = 295.87 PRESS = 0.0 - Etot = -15592.5845 EKtot = 3498.2917 EPtot = -19090.8762 - BOND = 18.1224 ANGLE = 21.2204 DIHED = 14.7797 - 1-4 NB = 14.5383 1-4 EEL = -640.5112 VDWAALS = 2832.6089 - EELEC = -21351.6346 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60079.0525 - Density = 0.9892 - DV/DL = 85.1216 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 582.67 - SC_Etot= 12.1578 SC_EKtot= 12.1578 SC_EPtot = 0.0000 - SC_BOND= 2.1708 SC_ANGLE= 3.6538 SC_DIHED = 4.4375 - SC_14NB= 0.0092 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 373000 TIME(PS) = 766.000 TEMP(K) = 296.96 PRESS = 0.0 - Etot = -15455.8520 EKtot = 3504.9670 EPtot = -18960.8191 - BOND = 21.8709 ANGLE = 16.1073 DIHED = 12.6562 - 1-4 NB = 13.9441 1-4 EEL = -635.1231 VDWAALS = 2739.9080 - EELEC = -21130.1825 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60296.1715 - Density = 0.9845 - DV/DL = 75.5051 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 373000 TIME(PS) = 766.000 TEMP(K) = 296.68 PRESS = 0.0 - Etot = -15452.8926 EKtot = 3507.9265 EPtot = -18960.8191 - BOND = 21.8709 ANGLE = 16.1073 DIHED = 12.6562 - 1-4 NB = 13.9441 1-4 EEL = -635.1231 VDWAALS = 2739.9080 - EELEC = -21130.1825 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60296.1715 - Density = 0.9857 - DV/DL = 75.5051 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 233.88 - SC_Etot= 4.8800 SC_EKtot= 4.8800 SC_EPtot = 0.0000 - SC_BOND= 2.0625 SC_ANGLE= 1.9281 SC_DIHED = 5.5691 - SC_14NB= 0.3904 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 374000 TIME(PS) = 768.000 TEMP(K) = 300.47 PRESS = 0.0 - Etot = -15441.4866 EKtot = 3546.4438 EPtot = -18987.9304 - BOND = 22.1825 ANGLE = 28.1036 DIHED = 17.2687 - 1-4 NB = 13.7857 1-4 EEL = -642.9226 VDWAALS = 2730.6933 - EELEC = -21157.0416 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60356.0526 - Density = 0.9835 - DV/DL = 82.5984 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 374000 TIME(PS) = 768.000 TEMP(K) = 300.43 PRESS = 0.0 - Etot = -15435.6877 EKtot = 3552.2427 EPtot = -18987.9304 - BOND = 22.1825 ANGLE = 28.1036 DIHED = 17.2687 - 1-4 NB = 13.7857 1-4 EEL = -642.9226 VDWAALS = 2730.6933 - EELEC = -21157.0416 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60356.0526 - Density = 0.9847 - DV/DL = 82.5984 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 376.36 - SC_Etot= 7.8530 SC_EKtot= 7.8530 SC_EPtot = 0.0000 - SC_BOND= 3.3709 SC_ANGLE= 1.1059 SC_DIHED = 3.4805 - SC_14NB= 0.3070 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 375000 TIME(PS) = 770.000 TEMP(K) = 300.80 PRESS = 0.0 - Etot = -15356.0261 EKtot = 3550.2961 EPtot = -18906.3222 - BOND = 24.9616 ANGLE = 21.7419 DIHED = 13.6927 - 1-4 NB = 14.0394 1-4 EEL = -639.0436 VDWAALS = 2759.8246 - EELEC = -21101.5388 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60908.7356 - Density = 0.9746 - DV/DL = 73.1885 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 375000 TIME(PS) = 770.000 TEMP(K) = 300.76 PRESS = 0.0 - Etot = -15350.2250 EKtot = 3556.0972 EPtot = -18906.3222 - BOND = 24.9616 ANGLE = 21.7419 DIHED = 13.6927 - 1-4 NB = 14.0394 1-4 EEL = -639.0436 VDWAALS = 2759.8246 - EELEC = -21101.5388 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60908.7356 - Density = 0.9758 - DV/DL = 73.1885 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 292.10 - SC_Etot= 6.0948 SC_EKtot= 6.0948 SC_EPtot = 0.0000 - SC_BOND= 3.8057 SC_ANGLE= 2.0123 SC_DIHED = 6.2247 - SC_14NB= 0.4428 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 376000 TIME(PS) = 772.000 TEMP(K) = 299.80 PRESS = 0.0 - Etot = -15423.3557 EKtot = 3538.5195 EPtot = -18961.8752 - BOND = 17.1807 ANGLE = 15.5209 DIHED = 20.7779 - 1-4 NB = 15.3456 1-4 EEL = -637.7418 VDWAALS = 2629.4499 - EELEC = -21022.4085 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60477.6921 - Density = 0.9815 - DV/DL = 75.9349 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 376000 TIME(PS) = 772.000 TEMP(K) = 299.91 PRESS = 0.0 - Etot = -15415.7541 EKtot = 3546.1211 EPtot = -18961.8752 - BOND = 17.1807 ANGLE = 15.5209 DIHED = 20.7779 - 1-4 NB = 15.3456 1-4 EEL = -637.7418 VDWAALS = 2629.4499 - EELEC = -21022.4085 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60477.6921 - Density = 0.9827 - DV/DL = 75.9349 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 389.58 - SC_Etot= 8.1288 SC_EKtot= 8.1288 SC_EPtot = 0.0000 - SC_BOND= 1.0723 SC_ANGLE= 3.1352 SC_DIHED = 5.0650 - SC_14NB= 1.0295 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 377000 TIME(PS) = 774.000 TEMP(K) = 295.21 PRESS = 0.0 - Etot = -15515.7053 EKtot = 3484.3992 EPtot = -19000.1045 - BOND = 24.7497 ANGLE = 26.6464 DIHED = 11.3723 - 1-4 NB = 14.2079 1-4 EEL = -631.7411 VDWAALS = 2847.1113 - EELEC = -21292.4509 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60375.7217 - Density = 0.9832 - DV/DL = 57.7511 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 377000 TIME(PS) = 774.000 TEMP(K) = 295.16 PRESS = 0.0 - Etot = -15510.1672 EKtot = 3489.9373 EPtot = -19000.1045 - BOND = 24.7497 ANGLE = 26.6464 DIHED = 11.3723 - 1-4 NB = 14.2079 1-4 EEL = -631.7411 VDWAALS = 2847.1113 - EELEC = -21292.4509 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60375.7217 - Density = 0.9844 - DV/DL = 57.7511 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 295.46 - SC_Etot= 6.1649 SC_EKtot= 6.1649 SC_EPtot = 0.0000 - SC_BOND= 1.8574 SC_ANGLE= 2.7434 SC_DIHED = 5.6869 - SC_14NB= 0.0584 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 378000 TIME(PS) = 776.000 TEMP(K) = 292.38 PRESS = 0.0 - Etot = -15495.4741 EKtot = 3450.9580 EPtot = -18946.4321 - BOND = 22.2577 ANGLE = 27.0926 DIHED = 14.7790 - 1-4 NB = 15.3998 1-4 EEL = -644.8373 VDWAALS = 2883.8467 - EELEC = -21264.9707 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60630.2327 - Density = 0.9790 - DV/DL = 62.8091 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 378000 TIME(PS) = 776.000 TEMP(K) = 292.53 PRESS = 0.0 - Etot = -15487.5835 EKtot = 3458.8486 EPtot = -18946.4321 - BOND = 22.2577 ANGLE = 27.0926 DIHED = 14.7790 - 1-4 NB = 15.3998 1-4 EEL = -644.8373 VDWAALS = 2883.8467 - EELEC = -21264.9707 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60630.2327 - Density = 0.9803 - DV/DL = 62.8091 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 395.76 - SC_Etot= 8.2577 SC_EKtot= 8.2577 SC_EPtot = 0.0000 - SC_BOND= 3.1896 SC_ANGLE= 1.1413 SC_DIHED = 3.6358 - SC_14NB= 0.3773 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 379000 TIME(PS) = 778.000 TEMP(K) = 303.32 PRESS = 0.0 - Etot = -15261.5774 EKtot = 3580.0212 EPtot = -18841.5986 - BOND = 17.3351 ANGLE = 23.1763 DIHED = 12.5279 - 1-4 NB = 14.4057 1-4 EEL = -634.5225 VDWAALS = 2656.7596 - EELEC = -20931.2807 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60680.9729 - Density = 0.9782 - DV/DL = 64.7199 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 379000 TIME(PS) = 778.000 TEMP(K) = 302.98 PRESS = 0.0 - Etot = -15259.2480 EKtot = 3582.3506 EPtot = -18841.5986 - BOND = 17.3351 ANGLE = 23.1763 DIHED = 12.5279 - 1-4 NB = 14.4057 1-4 EEL = -634.5225 VDWAALS = 2656.7596 - EELEC = -20931.2807 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60680.9729 - Density = 0.9794 - DV/DL = 64.7199 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 190.02 - SC_Etot= 3.9648 SC_EKtot= 3.9648 SC_EPtot = 0.0000 - SC_BOND= 5.1612 SC_ANGLE= 1.4365 SC_DIHED = 4.5132 - SC_14NB= 0.2057 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.32350 - -| TI region 1 - - - NSTEP = 380000 TIME(PS) = 780.000 TEMP(K) = 296.17 PRESS = 0.0 - Etot = -15408.9945 EKtot = 3495.7036 EPtot = -18904.6981 - BOND = 25.8332 ANGLE = 23.5090 DIHED = 20.5602 - 1-4 NB = 13.6219 1-4 EEL = -644.6855 VDWAALS = 2687.1894 - EELEC = -21030.7262 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61051.4579 - Density = 0.9723 - DV/DL = 97.3139 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 380000 TIME(PS) = 780.000 TEMP(K) = 296.11 PRESS = 0.0 - Etot = -15403.5438 EKtot = 3501.1543 EPtot = -18904.6981 - BOND = 25.8332 ANGLE = 23.5090 DIHED = 20.5602 - 1-4 NB = 13.6219 1-4 EEL = -644.6855 VDWAALS = 2687.1894 - EELEC = -21030.7262 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61051.4579 - Density = 0.9735 - DV/DL = 97.3139 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 299.25 - SC_Etot= 6.2441 SC_EKtot= 6.2441 SC_EPtot = 0.0000 - SC_BOND= 2.8065 SC_ANGLE= 2.4846 SC_DIHED = 3.2612 - SC_14NB= 0.0873 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 381000 TIME(PS) = 782.000 TEMP(K) = 295.69 PRESS = 0.0 - Etot = -15409.1315 EKtot = 3489.9797 EPtot = -18899.1112 - BOND = 32.4351 ANGLE = 28.9198 DIHED = 18.6199 - 1-4 NB = 12.5467 1-4 EEL = -644.0122 VDWAALS = 2798.4394 - EELEC = -21146.0601 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60199.4591 - Density = 0.9860 - DV/DL = 84.6677 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 381000 TIME(PS) = 782.000 TEMP(K) = 295.73 PRESS = 0.0 - Etot = -15402.5021 EKtot = 3496.6091 EPtot = -18899.1112 - BOND = 32.4351 ANGLE = 28.9198 DIHED = 18.6199 - 1-4 NB = 12.5467 1-4 EEL = -644.0122 VDWAALS = 2798.4394 - EELEC = -21146.0601 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60199.4591 - Density = 0.9873 - DV/DL = 84.6677 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 328.03 - SC_Etot= 6.8445 SC_EKtot= 6.8445 SC_EPtot = 0.0000 - SC_BOND= 1.8124 SC_ANGLE= 2.9167 SC_DIHED = 2.8765 - SC_14NB= 0.0686 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 382000 TIME(PS) = 784.000 TEMP(K) = 300.87 PRESS = 0.0 - Etot = -15395.9911 EKtot = 3551.1504 EPtot = -18947.1415 - BOND = 15.2219 ANGLE = 18.3690 DIHED = 23.8109 - 1-4 NB = 14.7929 1-4 EEL = -638.2710 VDWAALS = 2756.8512 - EELEC = -21137.9164 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59861.1774 - Density = 0.9916 - DV/DL = 79.1108 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 382000 TIME(PS) = 784.000 TEMP(K) = 300.78 PRESS = 0.0 - Etot = -15390.7318 EKtot = 3556.4097 EPtot = -18947.1415 - BOND = 15.2219 ANGLE = 18.3690 DIHED = 23.8109 - 1-4 NB = 14.7929 1-4 EEL = -638.2710 VDWAALS = 2756.8512 - EELEC = -21137.9164 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59861.1774 - Density = 0.9928 - DV/DL = 79.1108 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 309.55 - SC_Etot= 6.4590 SC_EKtot= 6.4590 SC_EPtot = 0.0000 - SC_BOND= 2.3618 SC_ANGLE= 3.0624 SC_DIHED = 3.0546 - SC_14NB= 0.1820 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 383000 TIME(PS) = 786.000 TEMP(K) = 298.77 PRESS = 0.0 - Etot = -15439.7995 EKtot = 3526.3638 EPtot = -18966.1633 - BOND = 29.7553 ANGLE = 15.2948 DIHED = 17.7436 - 1-4 NB = 16.1782 1-4 EEL = -642.6229 VDWAALS = 2843.5425 - EELEC = -21246.0548 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59573.4228 - Density = 0.9964 - DV/DL = 65.1750 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 383000 TIME(PS) = 786.000 TEMP(K) = 298.72 PRESS = 0.0 - Etot = -15434.1408 EKtot = 3532.0225 EPtot = -18966.1633 - BOND = 29.7553 ANGLE = 15.2948 DIHED = 17.7436 - 1-4 NB = 16.1782 1-4 EEL = -642.6229 VDWAALS = 2843.5425 - EELEC = -21246.0548 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59573.4228 - Density = 0.9976 - DV/DL = 65.1750 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 330.45 - SC_Etot= 6.8950 SC_EKtot= 6.8950 SC_EPtot = 0.0000 - SC_BOND= 1.8728 SC_ANGLE= 1.4002 SC_DIHED = 3.0496 - SC_14NB= 0.3700 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 384000 TIME(PS) = 788.000 TEMP(K) = 295.84 PRESS = 0.0 - Etot = -15444.0342 EKtot = 3491.7390 EPtot = -18935.7732 - BOND = 19.2058 ANGLE = 19.3338 DIHED = 12.4197 - 1-4 NB = 15.6604 1-4 EEL = -638.6936 VDWAALS = 2816.8692 - EELEC = -21180.5684 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60218.3175 - Density = 0.9857 - DV/DL = 44.9717 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 384000 TIME(PS) = 788.000 TEMP(K) = 295.74 PRESS = 0.0 - Etot = -15439.0559 EKtot = 3496.7173 EPtot = -18935.7732 - BOND = 19.2058 ANGLE = 19.3338 DIHED = 12.4197 - 1-4 NB = 15.6604 1-4 EEL = -638.6936 VDWAALS = 2816.8692 - EELEC = -21180.5684 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60218.3175 - Density = 0.9870 - DV/DL = 44.9717 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 250.25 - SC_Etot= 5.2216 SC_EKtot= 5.2216 SC_EPtot = 0.0000 - SC_BOND= 2.2621 SC_ANGLE= 1.6868 SC_DIHED = 2.6620 - SC_14NB= 0.3449 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 385000 TIME(PS) = 790.000 TEMP(K) = 300.68 PRESS = 0.0 - Etot = -15423.4152 EKtot = 3548.8638 EPtot = -18972.2789 - BOND = 25.4232 ANGLE = 16.5300 DIHED = 12.3361 - 1-4 NB = 15.5279 1-4 EEL = -641.2076 VDWAALS = 2815.1626 - EELEC = -21216.0511 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59540.3379 - Density = 0.9970 - DV/DL = 40.5506 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 385000 TIME(PS) = 790.000 TEMP(K) = 300.42 PRESS = 0.0 - Etot = -15420.1898 EKtot = 3552.0891 EPtot = -18972.2789 - BOND = 25.4232 ANGLE = 16.5300 DIHED = 12.3361 - 1-4 NB = 15.5279 1-4 EEL = -641.2076 VDWAALS = 2815.1626 - EELEC = -21216.0511 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59540.3379 - Density = 0.9982 - DV/DL = 40.5506 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 230.91 - SC_Etot= 4.8180 SC_EKtot= 4.8180 SC_EPtot = 0.0000 - SC_BOND= 5.3989 SC_ANGLE= 2.2447 SC_DIHED = 2.7374 - SC_14NB= 0.5501 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 386000 TIME(PS) = 792.000 TEMP(K) = 302.45 PRESS = 0.0 - Etot = -15380.9754 EKtot = 3569.8333 EPtot = -18950.8086 - BOND = 24.3452 ANGLE = 20.4514 DIHED = 15.8614 - 1-4 NB = 15.7478 1-4 EEL = -650.4273 VDWAALS = 2739.4603 - EELEC = -21116.2474 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59989.7791 - Density = 0.9895 - DV/DL = 70.7223 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 386000 TIME(PS) = 792.000 TEMP(K) = 302.19 PRESS = 0.0 - Etot = -15377.7881 EKtot = 3573.0205 EPtot = -18950.8086 - BOND = 24.3452 ANGLE = 20.4514 DIHED = 15.8614 - 1-4 NB = 15.7478 1-4 EEL = -650.4273 VDWAALS = 2739.4603 - EELEC = -21116.2474 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59989.7791 - Density = 0.9907 - DV/DL = 70.7223 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 214.02 - SC_Etot= 4.4656 SC_EKtot= 4.4656 SC_EPtot = 0.0000 - SC_BOND= 2.3490 SC_ANGLE= 1.3712 SC_DIHED = 3.5878 - SC_14NB= 0.1881 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 387000 TIME(PS) = 794.000 TEMP(K) = 300.09 PRESS = 0.0 - Etot = -15349.5519 EKtot = 3541.9834 EPtot = -18891.5353 - BOND = 24.3743 ANGLE = 15.9617 DIHED = 21.7996 - 1-4 NB = 16.4920 1-4 EEL = -643.6319 VDWAALS = 2788.9554 - EELEC = -21115.4865 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60373.0835 - Density = 0.9832 - DV/DL = 56.7298 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 387000 TIME(PS) = 794.000 TEMP(K) = 299.90 PRESS = 0.0 - Etot = -15345.6071 EKtot = 3545.9282 EPtot = -18891.5353 - BOND = 24.3743 ANGLE = 15.9617 DIHED = 21.7996 - 1-4 NB = 16.4920 1-4 EEL = -643.6319 VDWAALS = 2788.9554 - EELEC = -21115.4865 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60373.0835 - Density = 0.9844 - DV/DL = 56.7298 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 246.26 - SC_Etot= 5.1384 SC_EKtot= 5.1384 SC_EPtot = 0.0000 - SC_BOND= 2.0458 SC_ANGLE= 1.3030 SC_DIHED = 2.6555 - SC_14NB= 0.3252 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 388000 TIME(PS) = 796.000 TEMP(K) = 300.91 PRESS = 0.0 - Etot = -15570.7631 EKtot = 3551.6038 EPtot = -19122.3668 - BOND = 21.1963 ANGLE = 17.2442 DIHED = 14.9629 - 1-4 NB = 14.0086 1-4 EEL = -631.7795 VDWAALS = 2770.4565 - EELEC = -21328.4558 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60070.1496 - Density = 0.9882 - DV/DL = 55.0681 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 388000 TIME(PS) = 796.000 TEMP(K) = 300.58 PRESS = 0.0 - Etot = -15568.4191 EKtot = 3553.9478 EPtot = -19122.3668 - BOND = 21.1963 ANGLE = 17.2442 DIHED = 14.9629 - 1-4 NB = 14.0086 1-4 EEL = -631.7795 VDWAALS = 2770.4565 - EELEC = -21328.4558 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60070.1496 - Density = 0.9894 - DV/DL = 55.0681 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 131.19 - SC_Etot= 2.7374 SC_EKtot= 2.7374 SC_EPtot = 0.0000 - SC_BOND= 5.2849 SC_ANGLE= 2.5786 SC_DIHED = 3.4583 - SC_14NB= 0.4163 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 389000 TIME(PS) = 798.000 TEMP(K) = 297.66 PRESS = 0.0 - Etot = -15602.8744 EKtot = 3513.2305 EPtot = -19116.1048 - BOND = 19.0816 ANGLE = 20.2200 DIHED = 15.1031 - 1-4 NB = 16.1626 1-4 EEL = -635.1909 VDWAALS = 2877.5596 - EELEC = -21429.0409 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60077.7253 - Density = 0.9880 - DV/DL = 69.1751 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 389000 TIME(PS) = 798.000 TEMP(K) = 298.07 PRESS = 0.0 - Etot = -15591.7474 EKtot = 3524.3574 EPtot = -19116.1048 - BOND = 19.0816 ANGLE = 20.2200 DIHED = 15.1031 - 1-4 NB = 16.1626 1-4 EEL = -635.1909 VDWAALS = 2877.5596 - EELEC = -21429.0409 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60077.7253 - Density = 0.9893 - DV/DL = 69.1751 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 569.29 - SC_Etot= 11.8786 SC_EKtot= 11.8786 SC_EPtot = 0.0000 - SC_BOND= 2.1968 SC_ANGLE= 3.3447 SC_DIHED = 3.5866 - SC_14NB= 0.3801 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 390000 TIME(PS) = 800.000 TEMP(K) = 298.76 PRESS = 0.0 - Etot = -15549.5610 EKtot = 3526.1990 EPtot = -19075.7600 - BOND = 25.2779 ANGLE = 22.3113 DIHED = 12.9621 - 1-4 NB = 15.0986 1-4 EEL = -635.5816 VDWAALS = 2867.4533 - EELEC = -21383.2815 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59958.7912 - Density = 0.9900 - DV/DL = 74.1504 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 390000 TIME(PS) = 800.000 TEMP(K) = 298.81 PRESS = 0.0 - Etot = -15542.7153 EKtot = 3533.0447 EPtot = -19075.7600 - BOND = 25.2779 ANGLE = 22.3113 DIHED = 12.9621 - 1-4 NB = 15.0986 1-4 EEL = -635.5816 VDWAALS = 2867.4533 - EELEC = -21383.2815 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59958.7912 - Density = 0.9912 - DV/DL = 74.1504 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 348.79 - SC_Etot= 7.2776 SC_EKtot= 7.2776 SC_EPtot = 0.0000 - SC_BOND= 2.2004 SC_ANGLE= 2.1823 SC_DIHED = 3.0466 - SC_14NB= 0.3330 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 391000 TIME(PS) = 802.000 TEMP(K) = 294.08 PRESS = 0.0 - Etot = -15580.0824 EKtot = 3471.0085 EPtot = -19051.0909 - BOND = 22.7607 ANGLE = 20.2437 DIHED = 16.2546 - 1-4 NB = 15.5805 1-4 EEL = -642.8921 VDWAALS = 2749.0616 - EELEC = -21232.1000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59780.0756 - Density = 0.9930 - DV/DL = 69.2992 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 391000 TIME(PS) = 802.000 TEMP(K) = 293.96 PRESS = 0.0 - Etot = -15575.3958 EKtot = 3475.6951 EPtot = -19051.0909 - BOND = 22.7607 ANGLE = 20.2437 DIHED = 16.2546 - 1-4 NB = 15.5805 1-4 EEL = -642.8921 VDWAALS = 2749.0616 - EELEC = -21232.1000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59780.0756 - Density = 0.9942 - DV/DL = 69.2992 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 243.56 - SC_Etot= 5.0820 SC_EKtot= 5.0820 SC_EPtot = 0.0000 - SC_BOND= 2.9594 SC_ANGLE= 2.1784 SC_DIHED = 3.8608 - SC_14NB= 0.2809 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 392000 TIME(PS) = 804.000 TEMP(K) = 301.74 PRESS = 0.0 - Etot = -15492.7358 EKtot = 3561.4023 EPtot = -19054.1382 - BOND = 20.1656 ANGLE = 23.8876 DIHED = 15.3515 - 1-4 NB = 13.6403 1-4 EEL = -639.9170 VDWAALS = 2796.4142 - EELEC = -21283.6803 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59571.7850 - Density = 0.9964 - DV/DL = 61.6068 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 392000 TIME(PS) = 804.000 TEMP(K) = 301.62 PRESS = 0.0 - Etot = -15487.8887 EKtot = 3566.2495 EPtot = -19054.1382 - BOND = 20.1656 ANGLE = 23.8876 DIHED = 15.3515 - 1-4 NB = 13.6403 1-4 EEL = -639.9170 VDWAALS = 2796.4142 - EELEC = -21283.6803 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59571.7850 - Density = 0.9977 - DV/DL = 61.6068 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 270.12 - SC_Etot= 5.6362 SC_EKtot= 5.6362 SC_EPtot = 0.0000 - SC_BOND= 4.1714 SC_ANGLE= 2.8151 SC_DIHED = 5.4305 - SC_14NB= 1.3775 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 393000 TIME(PS) = 806.000 TEMP(K) = 291.87 PRESS = 0.0 - Etot = -15592.5938 EKtot = 3444.8660 EPtot = -19037.4597 - BOND = 21.7134 ANGLE = 15.3660 DIHED = 18.9969 - 1-4 NB = 13.9088 1-4 EEL = -638.2739 VDWAALS = 2899.6766 - EELEC = -21368.8477 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60278.3092 - Density = 0.9848 - DV/DL = 65.7317 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 393000 TIME(PS) = 806.000 TEMP(K) = 291.91 PRESS = 0.0 - Etot = -15585.9583 EKtot = 3451.5015 EPtot = -19037.4597 - BOND = 21.7134 ANGLE = 15.3660 DIHED = 18.9969 - 1-4 NB = 13.9088 1-4 EEL = -638.2739 VDWAALS = 2899.6766 - EELEC = -21368.8477 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60278.3092 - Density = 0.9860 - DV/DL = 65.7317 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 327.33 - SC_Etot= 6.8299 SC_EKtot= 6.8299 SC_EPtot = 0.0000 - SC_BOND= 1.5936 SC_ANGLE= 1.5107 SC_DIHED = 4.7205 - SC_14NB= 0.1461 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 394000 TIME(PS) = 808.000 TEMP(K) = 298.04 PRESS = 0.0 - Etot = -15484.6244 EKtot = 3517.7891 EPtot = -19002.4135 - BOND = 26.8562 ANGLE = 21.2325 DIHED = 18.8606 - 1-4 NB = 14.1642 1-4 EEL = -637.2925 VDWAALS = 2802.2778 - EELEC = -21248.5122 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59998.6248 - Density = 0.9894 - DV/DL = 61.7133 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 394000 TIME(PS) = 808.000 TEMP(K) = 297.94 PRESS = 0.0 - Etot = -15479.6840 EKtot = 3522.7295 EPtot = -19002.4135 - BOND = 26.8562 ANGLE = 21.2325 DIHED = 18.8606 - 1-4 NB = 14.1642 1-4 EEL = -637.2925 VDWAALS = 2802.2778 - EELEC = -21248.5122 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59998.6248 - Density = 0.9906 - DV/DL = 61.7133 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 249.40 - SC_Etot= 5.2039 SC_EKtot= 5.2039 SC_EPtot = 0.0000 - SC_BOND= 1.7477 SC_ANGLE= 2.4356 SC_DIHED = 3.1717 - SC_14NB= 0.0816 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 395000 TIME(PS) = 810.000 TEMP(K) = 291.11 PRESS = 0.0 - Etot = -15492.3001 EKtot = 3435.9465 EPtot = -18928.2466 - BOND = 21.9505 ANGLE = 23.9108 DIHED = 16.0289 - 1-4 NB = 13.3849 1-4 EEL = -637.9525 VDWAALS = 2808.1089 - EELEC = -21173.6780 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60272.4867 - Density = 0.9849 - DV/DL = 80.7818 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 395000 TIME(PS) = 810.000 TEMP(K) = 291.10 PRESS = 0.0 - Etot = -15486.3592 EKtot = 3441.8875 EPtot = -18928.2466 - BOND = 21.9505 ANGLE = 23.9108 DIHED = 16.0289 - 1-4 NB = 13.3849 1-4 EEL = -637.9525 VDWAALS = 2808.1089 - EELEC = -21173.6780 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60272.4867 - Density = 0.9861 - DV/DL = 80.7818 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 306.15 - SC_Etot= 6.3880 SC_EKtot= 6.3880 SC_EPtot = 0.0000 - SC_BOND= 1.1595 SC_ANGLE= 1.7479 SC_DIHED = 3.3415 - SC_14NB= 0.4148 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 396000 TIME(PS) = 812.000 TEMP(K) = 297.05 PRESS = 0.0 - Etot = -15480.7135 EKtot = 3506.0271 EPtot = -18986.7406 - BOND = 23.9729 ANGLE = 17.2052 DIHED = 14.9381 - 1-4 NB = 16.8954 1-4 EEL = -643.0895 VDWAALS = 2811.1385 - EELEC = -21227.8012 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59846.0762 - Density = 0.9919 - DV/DL = 46.4120 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 396000 TIME(PS) = 812.000 TEMP(K) = 297.13 PRESS = 0.0 - Etot = -15473.5260 EKtot = 3513.2146 EPtot = -18986.7406 - BOND = 23.9729 ANGLE = 17.2052 DIHED = 14.9381 - 1-4 NB = 16.8954 1-4 EEL = -643.0895 VDWAALS = 2811.1385 - EELEC = -21227.8012 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59846.0762 - Density = 0.9931 - DV/DL = 46.4120 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 406.33 - SC_Etot= 8.4783 SC_EKtot= 8.4783 SC_EPtot = 0.0000 - SC_BOND= 2.3356 SC_ANGLE= 3.0123 SC_DIHED = 2.9777 - SC_14NB= 0.2501 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 397000 TIME(PS) = 814.000 TEMP(K) = 296.36 PRESS = 0.0 - Etot = -15556.7918 EKtot = 3497.8865 EPtot = -19054.6782 - BOND = 14.9009 ANGLE = 20.0185 DIHED = 10.8028 - 1-4 NB = 16.0947 1-4 EEL = -632.1335 VDWAALS = 2720.2284 - EELEC = -21204.5901 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60104.7431 - Density = 0.9876 - DV/DL = 82.0668 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 397000 TIME(PS) = 814.000 TEMP(K) = 296.17 PRESS = 0.0 - Etot = -15552.7947 EKtot = 3501.8835 EPtot = -19054.6782 - BOND = 14.9009 ANGLE = 20.0185 DIHED = 10.8028 - 1-4 NB = 16.0947 1-4 EEL = -632.1335 VDWAALS = 2720.2284 - EELEC = -21204.5901 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60104.7431 - Density = 0.9888 - DV/DL = 82.0668 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 307.39 - SC_Etot= 6.4139 SC_EKtot= 6.4139 SC_EPtot = 0.0000 - SC_BOND= 5.2376 SC_ANGLE= 1.8129 SC_DIHED = 6.2125 - SC_14NB= 0.1868 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 398000 TIME(PS) = 816.000 TEMP(K) = 292.33 PRESS = 0.0 - Etot = -15581.3946 EKtot = 3450.3081 EPtot = -19031.7027 - BOND = 16.9446 ANGLE = 17.1835 DIHED = 15.4496 - 1-4 NB = 12.9091 1-4 EEL = -632.8039 VDWAALS = 2769.7360 - EELEC = -21231.1216 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60208.5022 - Density = 0.9859 - DV/DL = 72.3822 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 398000 TIME(PS) = 816.000 TEMP(K) = 292.13 PRESS = 0.0 - Etot = -15577.6339 EKtot = 3454.0688 EPtot = -19031.7027 - BOND = 16.9446 ANGLE = 17.1835 DIHED = 15.4496 - 1-4 NB = 12.9091 1-4 EEL = -632.8039 VDWAALS = 2769.7360 - EELEC = -21231.1216 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60208.5022 - Density = 0.9871 - DV/DL = 72.3822 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 255.28 - SC_Etot= 5.3266 SC_EKtot= 5.3266 SC_EPtot = 0.0000 - SC_BOND= 2.6343 SC_ANGLE= 2.7277 SC_DIHED = 2.8615 - SC_14NB= 0.3693 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 399000 TIME(PS) = 818.000 TEMP(K) = 292.08 PRESS = 0.0 - Etot = -15626.0415 EKtot = 3447.3811 EPtot = -19073.4226 - BOND = 18.4872 ANGLE = 20.3939 DIHED = 20.8171 - 1-4 NB = 14.3984 1-4 EEL = -632.6188 VDWAALS = 2747.6438 - EELEC = -21262.5442 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59628.4463 - Density = 0.9955 - DV/DL = 64.0082 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 399000 TIME(PS) = 818.000 TEMP(K) = 291.99 PRESS = 0.0 - Etot = -15620.9495 EKtot = 3452.4731 EPtot = -19073.4226 - BOND = 18.4872 ANGLE = 20.3939 DIHED = 20.8171 - 1-4 NB = 14.3984 1-4 EEL = -632.6188 VDWAALS = 2747.6438 - EELEC = -21262.5442 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59628.4463 - Density = 0.9967 - DV/DL = 64.0082 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 275.93 - SC_Etot= 5.7575 SC_EKtot= 5.7575 SC_EPtot = 0.0000 - SC_BOND= 1.5733 SC_ANGLE= 1.6830 SC_DIHED = 3.5654 - SC_14NB= 0.2513 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.02157 -wrapping first mol.: 0.00000 0.00000 34.02157 - -| TI region 1 - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 299.84 PRESS = 0.0 - Etot = -15494.5035 EKtot = 3539.0081 EPtot = -19033.5116 - BOND = 17.9459 ANGLE = 24.0314 DIHED = 10.6338 - 1-4 NB = 14.9960 1-4 EEL = -642.7889 VDWAALS = 2790.3474 - EELEC = -21248.6771 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59454.4702 - Density = 0.9984 - DV/DL = 48.2231 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 299.70 PRESS = 0.0 - Etot = -15489.9127 EKtot = 3543.5989 EPtot = -19033.5116 - BOND = 17.9459 ANGLE = 24.0314 DIHED = 10.6338 - 1-4 NB = 14.9960 1-4 EEL = -642.7889 VDWAALS = 2790.3474 - EELEC = -21248.6771 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59454.4702 - Density = 0.9996 - DV/DL = 48.2231 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 225.70 - SC_Etot= 4.7094 SC_EKtot= 4.7094 SC_EPtot = 0.0000 - SC_BOND= 2.3543 SC_ANGLE= 2.1730 SC_DIHED = 3.0091 - SC_14NB= 0.6486 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 298.49 PRESS = 0.0 - Etot = -15501.8736 EKtot = 3523.0446 EPtot = -19024.9182 - BOND = 21.6262 ANGLE = 20.3111 DIHED = 16.2867 - 1-4 NB = 14.9931 1-4 EEL = -639.9234 VDWAALS = 2784.8674 - EELEC = -21243.0794 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60134.8187 - Density = 0.9871 - DV/DL = 66.0369 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.91 PRESS = 0.0 - Etot = 88.4776 EKtot = 46.1343 EPtot = 73.4053 - BOND = 3.7448 ANGLE = 3.6272 DIHED = 3.2787 - 1-4 NB = 1.4513 1-4 EEL = 4.3615 VDWAALS = 70.8657 - EELEC = 119.1384 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 370.8271 - Density = 0.0061 - DV/DL = 12.6513 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 298.43 PRESS = 0.0 - Etot = -15496.3908 EKtot = 3528.5274 EPtot = -19024.9182 - BOND = 21.6262 ANGLE = 20.3111 DIHED = 16.2867 - 1-4 NB = 14.9931 1-4 EEL = -639.9234 VDWAALS = 2784.8674 - EELEC = -21243.0794 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60134.8187 - Density = 0.9884 - DV/DL = 66.0369 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 296.83 - SC_Etot= 15.9434 SC_EKtot= 6.1936 SC_EPtot = 9.7498 - SC_BOND= 2.8408 SC_ANGLE= 2.8474 SC_DIHED = 3.8948 - SC_14NB= 0.2648 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.91 PRESS = 0.0 - Etot = 88.5940 EKtot = 46.2133 EPtot = 73.4053 - BOND = 3.7448 ANGLE = 3.6272 DIHED = 3.2787 - 1-4 NB = 1.4513 1-4 EEL = 4.3615 VDWAALS = 70.8657 - EELEC = 119.1384 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 370.8271 - Density = 0.0061 - DV/DL = 12.6513 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 88.79 - SC_Etot= 2.9606 SC_EKtot= 1.8526 SC_EPtot = 2.3699 - SC_BOND= 1.4850 SC_ANGLE= 1.2262 SC_DIHED = 0.9146 - SC_14NB= 0.2272 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.91 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 65.3806 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3354 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 65.3806 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 401000 TIME(PS) = 822.000 TEMP(K) = 296.43 PRESS = 0.0 - Etot = -15530.3515 EKtot = 3498.7649 EPtot = -19029.1164 - BOND = 27.2960 ANGLE = 18.5627 DIHED = 22.0819 - 1-4 NB = 11.5345 1-4 EEL = -628.6582 VDWAALS = 2833.4433 - EELEC = -21313.3765 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59020.6119 - Density = 1.0057 - DV/DL = 76.2906 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 401000 TIME(PS) = 822.000 TEMP(K) = 296.37 PRESS = 0.0 - Etot = -15524.9482 EKtot = 3504.1682 EPtot = -19029.1164 - BOND = 27.2960 ANGLE = 18.5627 DIHED = 22.0819 - 1-4 NB = 11.5345 1-4 EEL = -628.6582 VDWAALS = 2833.4433 - EELEC = -21313.3765 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59020.6119 - Density = 1.0070 - DV/DL = 76.2906 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 272.60 - SC_Etot= 5.6879 SC_EKtot= 5.6879 SC_EPtot = 0.0000 - SC_BOND= 0.8213 SC_ANGLE= 1.8652 SC_DIHED = 5.1499 - SC_14NB= 0.0834 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 402000 TIME(PS) = 824.000 TEMP(K) = 299.13 PRESS = 0.0 - Etot = -15565.5054 EKtot = 3530.6558 EPtot = -19096.1612 - BOND = 21.0909 ANGLE = 24.2939 DIHED = 16.4365 - 1-4 NB = 15.0070 1-4 EEL = -644.6426 VDWAALS = 2770.8097 - EELEC = -21299.1567 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59480.6409 - Density = 0.9980 - DV/DL = 40.4430 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 402000 TIME(PS) = 824.000 TEMP(K) = 299.13 PRESS = 0.0 - Etot = -15559.2632 EKtot = 3536.8979 EPtot = -19096.1612 - BOND = 21.0909 ANGLE = 24.2939 DIHED = 16.4365 - 1-4 NB = 15.0070 1-4 EEL = -644.6426 VDWAALS = 2770.8097 - EELEC = -21299.1567 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59480.6409 - Density = 0.9992 - DV/DL = 40.4430 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 345.75 - SC_Etot= 7.2143 SC_EKtot= 7.2143 SC_EPtot = 0.0000 - SC_BOND= 4.0283 SC_ANGLE= 2.0172 SC_DIHED = 3.1000 - SC_14NB= 0.1136 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 403000 TIME(PS) = 826.000 TEMP(K) = 297.31 PRESS = 0.0 - Etot = -15577.5587 EKtot = 3509.1770 EPtot = -19086.7357 - BOND = 24.3682 ANGLE = 18.7101 DIHED = 16.0161 - 1-4 NB = 14.2778 1-4 EEL = -635.3084 VDWAALS = 2846.0383 - EELEC = -21370.8377 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59713.2127 - Density = 0.9941 - DV/DL = 58.7886 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 403000 TIME(PS) = 826.000 TEMP(K) = 297.26 PRESS = 0.0 - Etot = -15572.0147 EKtot = 3514.7209 EPtot = -19086.7357 - BOND = 24.3682 ANGLE = 18.7101 DIHED = 16.0161 - 1-4 NB = 14.2778 1-4 EEL = -635.3084 VDWAALS = 2846.0383 - EELEC = -21370.8377 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59713.2127 - Density = 0.9953 - DV/DL = 58.7886 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 280.47 - SC_Etot= 5.8522 SC_EKtot= 5.8522 SC_EPtot = 0.0000 - SC_BOND= 3.2248 SC_ANGLE= 1.9675 SC_DIHED = 4.4258 - SC_14NB= 0.1181 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 404000 TIME(PS) = 828.000 TEMP(K) = 301.23 PRESS = 0.0 - Etot = -15558.5759 EKtot = 3555.3582 EPtot = -19113.9341 - BOND = 13.3121 ANGLE = 20.6868 DIHED = 17.9128 - 1-4 NB = 14.8248 1-4 EEL = -640.3983 VDWAALS = 2930.5582 - EELEC = -21470.8306 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60012.4408 - Density = 0.9891 - DV/DL = 66.7777 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 404000 TIME(PS) = 828.000 TEMP(K) = 301.18 PRESS = 0.0 - Etot = -15552.8283 EKtot = 3561.1057 EPtot = -19113.9341 - BOND = 13.3121 ANGLE = 20.6868 DIHED = 17.9128 - 1-4 NB = 14.8248 1-4 EEL = -640.3983 VDWAALS = 2930.5582 - EELEC = -21470.8306 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60012.4408 - Density = 0.9903 - DV/DL = 66.7777 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 329.17 - SC_Etot= 6.8684 SC_EKtot= 6.8684 SC_EPtot = 0.0000 - SC_BOND= 3.6912 SC_ANGLE= 2.1437 SC_DIHED = 3.5988 - SC_14NB= 0.2042 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 405000 TIME(PS) = 830.000 TEMP(K) = 299.08 PRESS = 0.0 - Etot = -15365.2394 EKtot = 3530.0164 EPtot = -18895.2558 - BOND = 23.0812 ANGLE = 15.2783 DIHED = 17.6278 - 1-4 NB = 13.3120 1-4 EEL = -636.5938 VDWAALS = 2728.4966 - EELEC = -21056.4580 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60066.0320 - Density = 0.9882 - DV/DL = 69.1436 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 405000 TIME(PS) = 830.000 TEMP(K) = 298.84 PRESS = 0.0 - Etot = -15361.8759 EKtot = 3533.3799 EPtot = -18895.2558 - BOND = 23.0812 ANGLE = 15.2783 DIHED = 17.6278 - 1-4 NB = 13.3120 1-4 EEL = -636.5938 VDWAALS = 2728.4966 - EELEC = -21056.4580 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60066.0320 - Density = 0.9895 - DV/DL = 69.1436 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 204.23 - SC_Etot= 4.2614 SC_EKtot= 4.2614 SC_EPtot = 0.0000 - SC_BOND= 0.7320 SC_ANGLE= 3.3796 SC_DIHED = 5.0155 - SC_14NB= -0.0030 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 406000 TIME(PS) = 832.000 TEMP(K) = 297.43 PRESS = 0.0 - Etot = -15496.2126 EKtot = 3510.5779 EPtot = -19006.7905 - BOND = 28.0465 ANGLE = 23.8962 DIHED = 13.0905 - 1-4 NB = 14.0493 1-4 EEL = -644.6793 VDWAALS = 2752.6338 - EELEC = -21193.8274 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59942.6534 - Density = 0.9903 - DV/DL = 79.6942 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 406000 TIME(PS) = 832.000 TEMP(K) = 297.22 PRESS = 0.0 - Etot = -15492.5461 EKtot = 3514.2444 EPtot = -19006.7905 - BOND = 28.0465 ANGLE = 23.8962 DIHED = 13.0905 - 1-4 NB = 14.0493 1-4 EEL = -644.6793 VDWAALS = 2752.6338 - EELEC = -21193.8274 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59942.6534 - Density = 0.9915 - DV/DL = 79.6942 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 203.67 - SC_Etot= 4.2496 SC_EKtot= 4.2496 SC_EPtot = 0.0000 - SC_BOND= 1.9378 SC_ANGLE= 4.8310 SC_DIHED = 3.6164 - SC_14NB= 0.2181 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 407000 TIME(PS) = 834.000 TEMP(K) = 292.32 PRESS = 0.0 - Etot = -15711.2838 EKtot = 3450.1851 EPtot = -19161.4689 - BOND = 18.7483 ANGLE = 21.6374 DIHED = 15.2109 - 1-4 NB = 14.5267 1-4 EEL = -639.1797 VDWAALS = 2809.1676 - EELEC = -21401.5801 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59692.7389 - Density = 0.9944 - DV/DL = 62.4534 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 407000 TIME(PS) = 834.000 TEMP(K) = 292.34 PRESS = 0.0 - Etot = -15704.8820 EKtot = 3456.5869 EPtot = -19161.4689 - BOND = 18.7483 ANGLE = 21.6374 DIHED = 15.2109 - 1-4 NB = 14.5267 1-4 EEL = -639.1797 VDWAALS = 2809.1676 - EELEC = -21401.5801 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59692.7389 - Density = 0.9956 - DV/DL = 62.4534 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 333.23 - SC_Etot= 6.9531 SC_EKtot= 6.9531 SC_EPtot = 0.0000 - SC_BOND= 4.8523 SC_ANGLE= 1.4530 SC_DIHED = 3.5133 - SC_14NB= 0.0867 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 408000 TIME(PS) = 836.000 TEMP(K) = 297.31 PRESS = 0.0 - Etot = -15567.6285 EKtot = 3509.1023 EPtot = -19076.7307 - BOND = 16.2911 ANGLE = 16.2228 DIHED = 15.3045 - 1-4 NB = 15.8081 1-4 EEL = -645.3895 VDWAALS = 2709.3174 - EELEC = -21204.2851 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60319.2528 - Density = 0.9841 - DV/DL = 62.0477 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 408000 TIME(PS) = 836.000 TEMP(K) = 297.19 PRESS = 0.0 - Etot = -15562.8724 EKtot = 3513.8584 EPtot = -19076.7307 - BOND = 16.2911 ANGLE = 16.2228 DIHED = 15.3045 - 1-4 NB = 15.8081 1-4 EEL = -645.3895 VDWAALS = 2709.3174 - EELEC = -21204.2851 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60319.2528 - Density = 0.9853 - DV/DL = 62.0477 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 245.07 - SC_Etot= 5.1136 SC_EKtot= 5.1136 SC_EPtot = 0.0000 - SC_BOND= 1.7322 SC_ANGLE= 1.2533 SC_DIHED = 3.4944 - SC_14NB= 0.2613 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 409000 TIME(PS) = 838.000 TEMP(K) = 296.96 PRESS = 0.0 - Etot = -15462.8129 EKtot = 3504.9888 EPtot = -18967.8017 - BOND = 25.2901 ANGLE = 14.7832 DIHED = 21.6127 - 1-4 NB = 14.8557 1-4 EEL = -641.9493 VDWAALS = 2705.0741 - EELEC = -21107.4682 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61026.8297 - Density = 0.9727 - DV/DL = 81.0196 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 409000 TIME(PS) = 838.000 TEMP(K) = 297.38 PRESS = 0.0 - Etot = -15451.6201 EKtot = 3516.1816 EPtot = -18967.8017 - BOND = 25.2901 ANGLE = 14.7832 DIHED = 21.6127 - 1-4 NB = 14.8557 1-4 EEL = -641.9493 VDWAALS = 2705.0741 - EELEC = -21107.4682 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61026.8297 - Density = 0.9739 - DV/DL = 81.0196 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 549.07 - SC_Etot= 11.4566 SC_EKtot= 11.4566 SC_EPtot = 0.0000 - SC_BOND= 1.5149 SC_ANGLE= 4.2332 SC_DIHED = 3.5121 - SC_14NB= 0.4789 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.32478 - -| TI region 1 - - - NSTEP = 410000 TIME(PS) = 840.000 TEMP(K) = 294.90 PRESS = 0.0 - Etot = -15502.1155 EKtot = 3480.6631 EPtot = -18982.7786 - BOND = 23.2049 ANGLE = 20.2497 DIHED = 15.1533 - 1-4 NB = 14.0517 1-4 EEL = -636.4440 VDWAALS = 2828.3307 - EELEC = -21247.3250 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61058.2865 - Density = 0.9722 - DV/DL = 77.2517 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 410000 TIME(PS) = 840.000 TEMP(K) = 294.83 PRESS = 0.0 - Etot = -15496.8235 EKtot = 3485.9551 EPtot = -18982.7786 - BOND = 23.2049 ANGLE = 20.2497 DIHED = 15.1533 - 1-4 NB = 14.0517 1-4 EEL = -636.4440 VDWAALS = 2828.3307 - EELEC = -21247.3250 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61058.2865 - Density = 0.9734 - DV/DL = 77.2517 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 274.41 - SC_Etot= 5.7257 SC_EKtot= 5.7257 SC_EPtot = 0.0000 - SC_BOND= 1.1729 SC_ANGLE= 2.1295 SC_DIHED = 4.3309 - SC_14NB= 0.2062 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 411000 TIME(PS) = 842.000 TEMP(K) = 297.97 PRESS = 0.0 - Etot = -15382.1588 EKtot = 3516.9119 EPtot = -18899.0707 - BOND = 25.8475 ANGLE = 17.9759 DIHED = 16.6918 - 1-4 NB = 14.3935 1-4 EEL = -641.3959 VDWAALS = 2641.0811 - EELEC = -20973.6646 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60113.5991 - Density = 0.9875 - DV/DL = 61.1799 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 411000 TIME(PS) = 842.000 TEMP(K) = 297.94 PRESS = 0.0 - Etot = -15376.2682 EKtot = 3522.8025 EPtot = -18899.0707 - BOND = 25.8475 ANGLE = 17.9759 DIHED = 16.6918 - 1-4 NB = 14.3935 1-4 EEL = -641.3959 VDWAALS = 2641.0811 - EELEC = -20973.6646 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60113.5991 - Density = 0.9887 - DV/DL = 61.1799 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 345.38 - SC_Etot= 7.2065 SC_EKtot= 7.2065 SC_EPtot = 0.0000 - SC_BOND= 5.5472 SC_ANGLE= 1.7792 SC_DIHED = 3.2739 - SC_14NB= 0.1294 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 412000 TIME(PS) = 844.000 TEMP(K) = 301.91 PRESS = 0.0 - Etot = -15536.1788 EKtot = 3563.4207 EPtot = -19099.5995 - BOND = 20.6990 ANGLE = 17.6051 DIHED = 12.1287 - 1-4 NB = 13.9408 1-4 EEL = -634.2085 VDWAALS = 2792.1061 - EELEC = -21321.8707 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59991.8579 - Density = 0.9895 - DV/DL = 80.2303 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 412000 TIME(PS) = 844.000 TEMP(K) = 301.72 PRESS = 0.0 - Etot = -15532.0929 EKtot = 3567.5066 EPtot = -19099.5995 - BOND = 20.6990 ANGLE = 17.6051 DIHED = 12.1287 - 1-4 NB = 13.9408 1-4 EEL = -634.2085 VDWAALS = 2792.1061 - EELEC = -21321.8707 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59991.8579 - Density = 0.9907 - DV/DL = 80.2303 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 215.15 - SC_Etot= 4.4891 SC_EKtot= 4.4891 SC_EPtot = 0.0000 - SC_BOND= 2.5063 SC_ANGLE= 2.7367 SC_DIHED = 5.2256 - SC_14NB= 0.5717 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 413000 TIME(PS) = 846.000 TEMP(K) = 293.84 PRESS = 0.0 - Etot = -15518.7868 EKtot = 3468.1160 EPtot = -18986.9027 - BOND = 21.4444 ANGLE = 18.0676 DIHED = 11.5776 - 1-4 NB = 16.1868 1-4 EEL = -638.1376 VDWAALS = 2823.9555 - EELEC = -21239.9970 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59899.6532 - Density = 0.9910 - DV/DL = 83.9733 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 413000 TIME(PS) = 846.000 TEMP(K) = 293.80 PRESS = 0.0 - Etot = -15513.0897 EKtot = 3473.8130 EPtot = -18986.9027 - BOND = 21.4444 ANGLE = 18.0676 DIHED = 11.5776 - 1-4 NB = 16.1868 1-4 EEL = -638.1376 VDWAALS = 2823.9555 - EELEC = -21239.9970 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59899.6532 - Density = 0.9922 - DV/DL = 83.9733 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 304.12 - SC_Etot= 6.3457 SC_EKtot= 6.3457 SC_EPtot = 0.0000 - SC_BOND= 1.9555 SC_ANGLE= 3.1058 SC_DIHED = 3.6258 - SC_14NB= 0.9074 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 414000 TIME(PS) = 848.000 TEMP(K) = 294.13 PRESS = 0.0 - Etot = -15617.8486 EKtot = 3471.6440 EPtot = -19089.4927 - BOND = 15.2615 ANGLE = 25.6482 DIHED = 23.1830 - 1-4 NB = 14.3475 1-4 EEL = -640.9910 VDWAALS = 2779.4201 - EELEC = -21306.3619 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60012.6960 - Density = 0.9891 - DV/DL = 60.6199 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 414000 TIME(PS) = 848.000 TEMP(K) = 294.24 PRESS = 0.0 - Etot = -15610.4409 EKtot = 3479.0518 EPtot = -19089.4927 - BOND = 15.2615 ANGLE = 25.6482 DIHED = 23.1830 - 1-4 NB = 14.3475 1-4 EEL = -640.9910 VDWAALS = 2779.4201 - EELEC = -21306.3619 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60012.6960 - Density = 0.9903 - DV/DL = 60.6199 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 394.11 - SC_Etot= 8.2234 SC_EKtot= 8.2234 SC_EPtot = 0.0000 - SC_BOND= 7.4566 SC_ANGLE= 5.1721 SC_DIHED = 4.7762 - SC_14NB= 0.4189 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 415000 TIME(PS) = 850.000 TEMP(K) = 303.19 PRESS = 0.0 - Etot = -15465.2648 EKtot = 3578.5256 EPtot = -19043.7905 - BOND = 23.0684 ANGLE = 21.8302 DIHED = 12.5243 - 1-4 NB = 17.7377 1-4 EEL = -643.3267 VDWAALS = 2777.9929 - EELEC = -21253.6174 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60166.0819 - Density = 0.9866 - DV/DL = 48.9083 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 415000 TIME(PS) = 850.000 TEMP(K) = 303.14 PRESS = 0.0 - Etot = -15459.5727 EKtot = 3584.2178 EPtot = -19043.7905 - BOND = 23.0684 ANGLE = 21.8302 DIHED = 12.5243 - 1-4 NB = 17.7377 1-4 EEL = -643.3267 VDWAALS = 2777.9929 - EELEC = -21253.6174 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60166.0819 - Density = 0.9878 - DV/DL = 48.9083 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 281.04 - SC_Etot= 5.8640 SC_EKtot= 5.8640 SC_EPtot = 0.0000 - SC_BOND= 4.9214 SC_ANGLE= 5.8624 SC_DIHED = 3.2421 - SC_14NB= 0.5619 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 416000 TIME(PS) = 852.000 TEMP(K) = 308.12 PRESS = 0.0 - Etot = -15266.1838 EKtot = 3636.7373 EPtot = -18902.9211 - BOND = 21.0591 ANGLE = 18.1237 DIHED = 21.7933 - 1-4 NB = 13.9071 1-4 EEL = -638.3656 VDWAALS = 2722.6111 - EELEC = -21062.0497 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60612.2238 - Density = 0.9793 - DV/DL = 82.0660 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 416000 TIME(PS) = 852.000 TEMP(K) = 307.99 PRESS = 0.0 - Etot = -15261.2600 EKtot = 3641.6611 EPtot = -18902.9211 - BOND = 21.0591 ANGLE = 18.1237 DIHED = 21.7933 - 1-4 NB = 13.9071 1-4 EEL = -638.3656 VDWAALS = 2722.6111 - EELEC = -21062.0497 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60612.2238 - Density = 0.9805 - DV/DL = 82.0660 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 281.05 - SC_Etot= 5.8643 SC_EKtot= 5.8643 SC_EPtot = 0.0000 - SC_BOND= 6.1297 SC_ANGLE= 2.7209 SC_DIHED = 4.1622 - SC_14NB= 0.2671 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 417000 TIME(PS) = 854.000 TEMP(K) = 298.70 PRESS = 0.0 - Etot = -15451.4798 EKtot = 3525.5798 EPtot = -18977.0597 - BOND = 23.2686 ANGLE = 16.4046 DIHED = 17.9365 - 1-4 NB = 14.1792 1-4 EEL = -640.6032 VDWAALS = 2761.4274 - EELEC = -21169.6728 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60342.0517 - Density = 0.9837 - DV/DL = 91.2988 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 417000 TIME(PS) = 854.000 TEMP(K) = 298.86 PRESS = 0.0 - Etot = -15443.4578 EKtot = 3533.6018 EPtot = -18977.0597 - BOND = 23.2686 ANGLE = 16.4046 DIHED = 17.9365 - 1-4 NB = 14.1792 1-4 EEL = -640.6032 VDWAALS = 2761.4274 - EELEC = -21169.6728 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60342.0517 - Density = 0.9849 - DV/DL = 91.2988 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 389.15 - SC_Etot= 8.1198 SC_EKtot= 8.1198 SC_EPtot = 0.0000 - SC_BOND= 5.2125 SC_ANGLE= 3.3048 SC_DIHED = 4.1321 - SC_14NB= 0.3717 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 418000 TIME(PS) = 856.000 TEMP(K) = 299.87 PRESS = 0.0 - Etot = -15376.3245 EKtot = 3539.3657 EPtot = -18915.6902 - BOND = 25.2586 ANGLE = 21.4348 DIHED = 18.8321 - 1-4 NB = 16.8797 1-4 EEL = -644.8675 VDWAALS = 2727.5448 - EELEC = -21080.7726 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60874.0450 - Density = 0.9751 - DV/DL = 87.7526 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 418000 TIME(PS) = 856.000 TEMP(K) = 299.60 PRESS = 0.0 - Etot = -15373.2590 EKtot = 3542.4312 EPtot = -18915.6902 - BOND = 25.2586 ANGLE = 21.4348 DIHED = 18.8321 - 1-4 NB = 16.8797 1-4 EEL = -644.8675 VDWAALS = 2727.5448 - EELEC = -21080.7726 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60874.0450 - Density = 0.9763 - DV/DL = 87.7526 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 195.01 - SC_Etot= 4.0691 SC_EKtot= 4.0691 SC_EPtot = 0.0000 - SC_BOND= 4.6779 SC_ANGLE= 2.6866 SC_DIHED = 2.8828 - SC_14NB= 0.2138 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 419000 TIME(PS) = 858.000 TEMP(K) = 301.48 PRESS = 0.0 - Etot = -15447.2565 EKtot = 3558.3032 EPtot = -19005.5597 - BOND = 18.7504 ANGLE = 20.1852 DIHED = 14.7563 - 1-4 NB = 11.8130 1-4 EEL = -632.8275 VDWAALS = 2790.5476 - EELEC = -21228.7847 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60694.3754 - Density = 0.9780 - DV/DL = 61.2818 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 419000 TIME(PS) = 858.000 TEMP(K) = 301.43 PRESS = 0.0 - Etot = -15441.4689 EKtot = 3564.0908 EPtot = -19005.5597 - BOND = 18.7504 ANGLE = 20.1852 DIHED = 14.7563 - 1-4 NB = 11.8130 1-4 EEL = -632.8275 VDWAALS = 2790.5476 - EELEC = -21228.7847 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60694.3754 - Density = 0.9792 - DV/DL = 61.2818 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 329.54 - SC_Etot= 6.8761 SC_EKtot= 6.8761 SC_EPtot = 0.0000 - SC_BOND= 3.3929 SC_ANGLE= 5.5428 SC_DIHED = 3.1219 - SC_14NB= 0.1521 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.22956 - -| TI region 1 - - - NSTEP = 420000 TIME(PS) = 860.000 TEMP(K) = 289.90 PRESS = 0.0 - Etot = -15693.2689 EKtot = 3421.6665 EPtot = -19114.9354 - BOND = 30.7372 ANGLE = 17.8086 DIHED = 15.8000 - 1-4 NB = 12.9321 1-4 EEL = -638.7438 VDWAALS = 2770.8181 - EELEC = -21324.2876 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60551.5574 - Density = 0.9803 - DV/DL = 83.0631 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 420000 TIME(PS) = 860.000 TEMP(K) = 289.75 PRESS = 0.0 - Etot = -15688.9583 EKtot = 3425.9771 EPtot = -19114.9354 - BOND = 30.7372 ANGLE = 17.8086 DIHED = 15.8000 - 1-4 NB = 12.9321 1-4 EEL = -638.7438 VDWAALS = 2770.8181 - EELEC = -21324.2876 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60551.5574 - Density = 0.9815 - DV/DL = 83.0631 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 272.36 - SC_Etot= 5.6830 SC_EKtot= 5.6830 SC_EPtot = 0.0000 - SC_BOND= 2.4991 SC_ANGLE= 2.9045 SC_DIHED = 3.4523 - SC_14NB= 0.7369 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 421000 TIME(PS) = 862.000 TEMP(K) = 297.42 PRESS = 0.0 - Etot = -15513.2520 EKtot = 3510.4426 EPtot = -19023.6947 - BOND = 32.2065 ANGLE = 18.8510 DIHED = 17.4005 - 1-4 NB = 18.0073 1-4 EEL = -650.2636 VDWAALS = 2880.9049 - EELEC = -21340.8013 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60402.7036 - Density = 0.9827 - DV/DL = 71.5562 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 421000 TIME(PS) = 862.000 TEMP(K) = 297.33 PRESS = 0.0 - Etot = -15508.1007 EKtot = 3515.5940 EPtot = -19023.6947 - BOND = 32.2065 ANGLE = 18.8510 DIHED = 17.4005 - 1-4 NB = 18.0073 1-4 EEL = -650.2636 VDWAALS = 2880.9049 - EELEC = -21340.8013 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60402.7036 - Density = 0.9839 - DV/DL = 71.5562 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 284.72 - SC_Etot= 5.9409 SC_EKtot= 5.9409 SC_EPtot = 0.0000 - SC_BOND= 5.1475 SC_ANGLE= 3.1022 SC_DIHED = 3.4711 - SC_14NB= 0.2422 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 422000 TIME(PS) = 864.000 TEMP(K) = 298.87 PRESS = 0.0 - Etot = -15408.6521 EKtot = 3527.5654 EPtot = -18936.2176 - BOND = 22.6054 ANGLE = 21.4550 DIHED = 13.6061 - 1-4 NB = 13.0965 1-4 EEL = -641.1194 VDWAALS = 2761.2928 - EELEC = -21127.1539 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60212.8458 - Density = 0.9858 - DV/DL = 68.2989 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 422000 TIME(PS) = 864.000 TEMP(K) = 298.70 PRESS = 0.0 - Etot = -15404.4207 EKtot = 3531.7969 EPtot = -18936.2176 - BOND = 22.6054 ANGLE = 21.4550 DIHED = 13.6061 - 1-4 NB = 13.0965 1-4 EEL = -641.1194 VDWAALS = 2761.2928 - EELEC = -21127.1539 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60212.8458 - Density = 0.9870 - DV/DL = 68.2989 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 249.21 - SC_Etot= 5.1999 SC_EKtot= 5.1999 SC_EPtot = 0.0000 - SC_BOND= 4.1010 SC_ANGLE= 2.7561 SC_DIHED = 5.7794 - SC_14NB= 0.1925 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 423000 TIME(PS) = 866.000 TEMP(K) = 304.82 PRESS = 0.0 - Etot = -15356.3051 EKtot = 3597.7595 EPtot = -18954.0646 - BOND = 20.2132 ANGLE = 13.8249 DIHED = 24.7640 - 1-4 NB = 16.4251 1-4 EEL = -638.4056 VDWAALS = 2669.5556 - EELEC = -21060.4417 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60253.1861 - Density = 0.9852 - DV/DL = 53.6200 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 423000 TIME(PS) = 866.000 TEMP(K) = 304.61 PRESS = 0.0 - Etot = -15352.4364 EKtot = 3601.6282 EPtot = -18954.0646 - BOND = 20.2132 ANGLE = 13.8249 DIHED = 24.7640 - 1-4 NB = 16.4251 1-4 EEL = -638.4056 VDWAALS = 2669.5556 - EELEC = -21060.4417 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60253.1861 - Density = 0.9864 - DV/DL = 53.6200 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 186.86 - SC_Etot= 3.8988 SC_EKtot= 3.8988 SC_EPtot = 0.0000 - SC_BOND= 2.8944 SC_ANGLE= 2.7754 SC_DIHED = 3.2355 - SC_14NB= 0.3637 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 424000 TIME(PS) = 868.000 TEMP(K) = 303.92 PRESS = 0.0 - Etot = -15382.7717 EKtot = 3587.1804 EPtot = -18969.9521 - BOND = 17.1014 ANGLE = 20.5987 DIHED = 15.2270 - 1-4 NB = 15.1532 1-4 EEL = -644.0796 VDWAALS = 2819.7109 - EELEC = -21213.6637 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60419.5990 - Density = 0.9825 - DV/DL = 64.6642 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 424000 TIME(PS) = 868.000 TEMP(K) = 303.74 PRESS = 0.0 - Etot = -15378.5935 EKtot = 3591.3586 EPtot = -18969.9521 - BOND = 17.1014 ANGLE = 20.5987 DIHED = 15.2270 - 1-4 NB = 15.1532 1-4 EEL = -644.0796 VDWAALS = 2819.7109 - EELEC = -21213.6637 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60419.5990 - Density = 0.9837 - DV/DL = 64.6642 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 231.50 - SC_Etot= 4.8304 SC_EKtot= 4.8304 SC_EPtot = 0.0000 - SC_BOND= 4.9023 SC_ANGLE= 3.8347 SC_DIHED = 3.2265 - SC_14NB= 0.0453 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 425000 TIME(PS) = 870.000 TEMP(K) = 304.00 PRESS = 0.0 - Etot = -15323.6388 EKtot = 3588.0771 EPtot = -18911.7159 - BOND = 23.6071 ANGLE = 17.6334 DIHED = 20.0826 - 1-4 NB = 14.3213 1-4 EEL = -643.2679 VDWAALS = 2784.0497 - EELEC = -21128.1421 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60639.9425 - Density = 0.9789 - DV/DL = 70.7402 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 425000 TIME(PS) = 870.000 TEMP(K) = 303.95 PRESS = 0.0 - Etot = -15317.9171 EKtot = 3593.7988 EPtot = -18911.7159 - BOND = 23.6071 ANGLE = 17.6334 DIHED = 20.0826 - 1-4 NB = 14.3213 1-4 EEL = -643.2679 VDWAALS = 2784.0497 - EELEC = -21128.1421 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60639.9425 - Density = 0.9801 - DV/DL = 70.7402 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 296.95 - SC_Etot= 6.1960 SC_EKtot= 6.1960 SC_EPtot = 0.0000 - SC_BOND= 2.5253 SC_ANGLE= 1.2068 SC_DIHED = 3.9843 - SC_14NB= 0.4056 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 426000 TIME(PS) = 872.000 TEMP(K) = 298.34 PRESS = 0.0 - Etot = -15471.2360 EKtot = 3521.2278 EPtot = -18992.4638 - BOND = 25.3792 ANGLE = 15.1167 DIHED = 11.6690 - 1-4 NB = 14.9410 1-4 EEL = -640.0213 VDWAALS = 2781.0058 - EELEC = -21200.5543 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60537.3029 - Density = 0.9805 - DV/DL = 55.8727 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 426000 TIME(PS) = 872.000 TEMP(K) = 298.48 PRESS = 0.0 - Etot = -15463.2956 EKtot = 3529.1682 EPtot = -18992.4638 - BOND = 25.3792 ANGLE = 15.1167 DIHED = 11.6690 - 1-4 NB = 14.9410 1-4 EEL = -640.0213 VDWAALS = 2781.0058 - EELEC = -21200.5543 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60537.3029 - Density = 0.9818 - DV/DL = 55.8727 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 408.05 - SC_Etot= 8.5142 SC_EKtot= 8.5142 SC_EPtot = 0.0000 - SC_BOND= 3.0563 SC_ANGLE= 1.8831 SC_DIHED = 4.3750 - SC_14NB= 0.2404 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 427000 TIME(PS) = 874.000 TEMP(K) = 300.44 PRESS = 0.0 - Etot = -15570.3111 EKtot = 3546.0374 EPtot = -19116.3485 - BOND = 22.2421 ANGLE = 20.8287 DIHED = 15.6086 - 1-4 NB = 14.3210 1-4 EEL = -640.8040 VDWAALS = 2806.3430 - EELEC = -21354.8878 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60688.7477 - Density = 0.9781 - DV/DL = 74.0510 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 427000 TIME(PS) = 874.000 TEMP(K) = 300.44 PRESS = 0.0 - Etot = -15563.9815 EKtot = 3552.3669 EPtot = -19116.3485 - BOND = 22.2421 ANGLE = 20.8287 DIHED = 15.6086 - 1-4 NB = 14.3210 1-4 EEL = -640.8040 VDWAALS = 2806.3430 - EELEC = -21354.8878 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60688.7477 - Density = 0.9793 - DV/DL = 74.0510 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 344.78 - SC_Etot= 7.1939 SC_EKtot= 7.1939 SC_EPtot = 0.0000 - SC_BOND= 2.4901 SC_ANGLE= 2.9581 SC_DIHED = 3.8188 - SC_14NB= 0.1147 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 428000 TIME(PS) = 876.000 TEMP(K) = 300.73 PRESS = 0.0 - Etot = -15404.9093 EKtot = 3549.4475 EPtot = -18954.3568 - BOND = 21.0427 ANGLE = 21.7173 DIHED = 19.6103 - 1-4 NB = 13.9981 1-4 EEL = -641.7394 VDWAALS = 2818.3656 - EELEC = -21207.3515 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60122.8238 - Density = 0.9873 - DV/DL = 66.2625 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 428000 TIME(PS) = 876.000 TEMP(K) = 300.64 PRESS = 0.0 - Etot = -15399.6686 EKtot = 3554.6882 EPtot = -18954.3568 - BOND = 21.0427 ANGLE = 21.7173 DIHED = 19.6103 - 1-4 NB = 13.9981 1-4 EEL = -641.7394 VDWAALS = 2818.3656 - EELEC = -21207.3515 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60122.8238 - Density = 0.9885 - DV/DL = 66.2625 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 257.15 - SC_Etot= 5.3656 SC_EKtot= 5.3656 SC_EPtot = 0.0000 - SC_BOND= 0.8314 SC_ANGLE= 3.5198 SC_DIHED = 3.7130 - SC_14NB= 0.1898 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 429000 TIME(PS) = 878.000 TEMP(K) = 304.29 PRESS = 0.0 - Etot = -15380.2430 EKtot = 3591.5371 EPtot = -18971.7801 - BOND = 18.5958 ANGLE = 22.5517 DIHED = 15.3756 - 1-4 NB = 16.1611 1-4 EEL = -640.3042 VDWAALS = 2653.0233 - EELEC = -21057.1835 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59796.9213 - Density = 0.9927 - DV/DL = 52.0012 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 429000 TIME(PS) = 878.000 TEMP(K) = 304.38 PRESS = 0.0 - Etot = -15372.8573 EKtot = 3598.9229 EPtot = -18971.7801 - BOND = 18.5958 ANGLE = 22.5517 DIHED = 15.3756 - 1-4 NB = 16.1611 1-4 EEL = -640.3042 VDWAALS = 2653.0233 - EELEC = -21057.1835 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59796.9213 - Density = 0.9939 - DV/DL = 52.0012 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 368.79 - SC_Etot= 7.6950 SC_EKtot= 7.6950 SC_EPtot = 0.0000 - SC_BOND= 3.7090 SC_ANGLE= 4.7609 SC_DIHED = 2.9721 - SC_14NB= 0.1850 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.11046 - -| TI region 1 - - - NSTEP = 430000 TIME(PS) = 880.000 TEMP(K) = 301.06 PRESS = 0.0 - Etot = -15473.8858 EKtot = 3553.3801 EPtot = -19027.2659 - BOND = 21.7246 ANGLE = 26.1437 DIHED = 17.8397 - 1-4 NB = 15.6391 1-4 EEL = -640.1205 VDWAALS = 2801.0845 - EELEC = -21269.5771 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59921.7072 - Density = 0.9906 - DV/DL = 100.9360 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 430000 TIME(PS) = 880.000 TEMP(K) = 300.57 PRESS = 0.0 - Etot = -15473.4378 EKtot = 3553.8281 EPtot = -19027.2659 - BOND = 21.7246 ANGLE = 26.1437 DIHED = 17.8397 - 1-4 NB = 15.6391 1-4 EEL = -640.1205 VDWAALS = 2801.0845 - EELEC = -21269.5771 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59921.7072 - Density = 0.9918 - DV/DL = 100.9360 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 145.72 - SC_Etot= 3.0406 SC_EKtot= 3.0406 SC_EPtot = 0.0000 - SC_BOND= 2.0478 SC_ANGLE= 1.8304 SC_DIHED = 2.8458 - SC_14NB= 0.2507 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 431000 TIME(PS) = 882.000 TEMP(K) = 303.62 PRESS = 0.0 - Etot = -15551.7844 EKtot = 3583.5488 EPtot = -19135.3332 - BOND = 19.1653 ANGLE = 24.8630 DIHED = 15.1443 - 1-4 NB = 12.2806 1-4 EEL = -639.5974 VDWAALS = 2880.3569 - EELEC = -21447.5458 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59536.6763 - Density = 0.9970 - DV/DL = 79.6189 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 431000 TIME(PS) = 882.000 TEMP(K) = 303.66 PRESS = 0.0 - Etot = -15544.9572 EKtot = 3590.3760 EPtot = -19135.3332 - BOND = 19.1653 ANGLE = 24.8630 DIHED = 15.1443 - 1-4 NB = 12.2806 1-4 EEL = -639.5974 VDWAALS = 2880.3569 - EELEC = -21447.5458 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59536.6763 - Density = 0.9983 - DV/DL = 79.6189 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 344.15 - SC_Etot= 7.1808 SC_EKtot= 7.1808 SC_EPtot = 0.0000 - SC_BOND= 3.3628 SC_ANGLE= 2.3625 SC_DIHED = 2.7636 - SC_14NB= 0.3154 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 432000 TIME(PS) = 884.000 TEMP(K) = 292.03 PRESS = 0.0 - Etot = -15525.2426 EKtot = 3446.7981 EPtot = -18972.0407 - BOND = 26.0746 ANGLE = 27.4161 DIHED = 11.7634 - 1-4 NB = 14.3927 1-4 EEL = -639.7982 VDWAALS = 2733.7616 - EELEC = -21145.6509 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60039.9260 - Density = 0.9887 - DV/DL = 68.5993 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 432000 TIME(PS) = 884.000 TEMP(K) = 291.83 PRESS = 0.0 - Etot = -15521.5380 EKtot = 3450.5027 EPtot = -18972.0407 - BOND = 26.0746 ANGLE = 27.4161 DIHED = 11.7634 - 1-4 NB = 14.3927 1-4 EEL = -639.7982 VDWAALS = 2733.7616 - EELEC = -21145.6509 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60039.9260 - Density = 0.9899 - DV/DL = 68.5993 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 184.82 - SC_Etot= 3.8563 SC_EKtot= 3.8563 SC_EPtot = 0.0000 - SC_BOND= 2.9147 SC_ANGLE= 3.0601 SC_DIHED = 3.7868 - SC_14NB= 0.2472 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 433000 TIME(PS) = 886.000 TEMP(K) = 295.93 PRESS = 0.0 - Etot = -15571.4363 EKtot = 3492.7874 EPtot = -19064.2236 - BOND = 17.3882 ANGLE = 21.5973 DIHED = 11.7692 - 1-4 NB = 11.6378 1-4 EEL = -636.7626 VDWAALS = 2826.6066 - EELEC = -21316.4602 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.3037 - Density = 0.9904 - DV/DL = 69.7720 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 433000 TIME(PS) = 886.000 TEMP(K) = 295.83 PRESS = 0.0 - Etot = -15566.3806 EKtot = 3497.8430 EPtot = -19064.2236 - BOND = 17.3882 ANGLE = 21.5973 DIHED = 11.7692 - 1-4 NB = 11.6378 1-4 EEL = -636.7626 VDWAALS = 2826.6066 - EELEC = -21316.4602 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.3037 - Density = 0.9916 - DV/DL = 69.7720 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 271.85 - SC_Etot= 5.6724 SC_EKtot= 5.6724 SC_EPtot = 0.0000 - SC_BOND= 2.2761 SC_ANGLE= 4.9051 SC_DIHED = 3.6382 - SC_14NB= 0.5688 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 434000 TIME(PS) = 888.000 TEMP(K) = 293.10 PRESS = 0.0 - Etot = -15567.4702 EKtot = 3459.4951 EPtot = -19026.9653 - BOND = 18.8583 ANGLE = 24.9207 DIHED = 11.8124 - 1-4 NB = 12.5626 1-4 EEL = -636.8910 VDWAALS = 2878.7012 - EELEC = -21336.9294 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59442.2263 - Density = 0.9986 - DV/DL = 81.2270 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 434000 TIME(PS) = 888.000 TEMP(K) = 292.92 PRESS = 0.0 - Etot = -15563.5986 EKtot = 3463.3667 EPtot = -19026.9653 - BOND = 18.8583 ANGLE = 24.9207 DIHED = 11.8124 - 1-4 NB = 12.5626 1-4 EEL = -636.8910 VDWAALS = 2878.7012 - EELEC = -21336.9294 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59442.2263 - Density = 0.9998 - DV/DL = 81.2270 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 186.09 - SC_Etot= 3.8828 SC_EKtot= 3.8828 SC_EPtot = 0.0000 - SC_BOND= 1.7463 SC_ANGLE= 4.3700 SC_DIHED = 2.4698 - SC_14NB= 0.1575 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 435000 TIME(PS) = 890.000 TEMP(K) = 302.21 PRESS = 0.0 - Etot = -15433.4276 EKtot = 3566.9893 EPtot = -19000.4169 - BOND = 23.1001 ANGLE = 13.1336 DIHED = 17.5071 - 1-4 NB = 13.8266 1-4 EEL = -633.4298 VDWAALS = 2758.2620 - EELEC = -21192.8165 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60044.7177 - Density = 0.9886 - DV/DL = 79.0647 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 435000 TIME(PS) = 890.000 TEMP(K) = 302.00 PRESS = 0.0 - Etot = -15429.5888 EKtot = 3570.8281 EPtot = -19000.4169 - BOND = 23.1001 ANGLE = 13.1336 DIHED = 17.5071 - 1-4 NB = 13.8266 1-4 EEL = -633.4298 VDWAALS = 2758.2620 - EELEC = -21192.8165 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60044.7177 - Density = 0.9898 - DV/DL = 79.0647 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 212.55 - SC_Etot= 4.4349 SC_EKtot= 4.4349 SC_EPtot = 0.0000 - SC_BOND= 1.2770 SC_ANGLE= 3.9592 SC_DIHED = 3.4832 - SC_14NB= 0.1897 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 436000 TIME(PS) = 892.000 TEMP(K) = 300.39 PRESS = 0.0 - Etot = -15549.5446 EKtot = 3545.4248 EPtot = -19094.9694 - BOND = 18.8633 ANGLE = 19.6314 DIHED = 16.9106 - 1-4 NB = 13.9328 1-4 EEL = -636.9603 VDWAALS = 2744.3066 - EELEC = -21271.6538 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59864.5181 - Density = 0.9916 - DV/DL = 62.3237 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 436000 TIME(PS) = 892.000 TEMP(K) = 300.43 PRESS = 0.0 - Etot = -15542.7077 EKtot = 3552.2617 EPtot = -19094.9694 - BOND = 18.8633 ANGLE = 19.6314 DIHED = 16.9106 - 1-4 NB = 13.9328 1-4 EEL = -636.9603 VDWAALS = 2744.3066 - EELEC = -21271.6538 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59864.5181 - Density = 0.9928 - DV/DL = 62.3237 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 346.41 - SC_Etot= 7.2281 SC_EKtot= 7.2281 SC_EPtot = 0.0000 - SC_BOND= 2.8612 SC_ANGLE= 2.9367 SC_DIHED = 3.0288 - SC_14NB= 0.2365 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 437000 TIME(PS) = 894.000 TEMP(K) = 296.11 PRESS = 0.0 - Etot = -15588.8560 EKtot = 3494.9609 EPtot = -19083.8169 - BOND = 20.8829 ANGLE = 23.0583 DIHED = 14.3207 - 1-4 NB = 13.3197 1-4 EEL = -634.1283 VDWAALS = 2790.9773 - EELEC = -21312.2476 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59897.2535 - Density = 0.9910 - DV/DL = 64.8301 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 437000 TIME(PS) = 894.000 TEMP(K) = 296.43 PRESS = 0.0 - Etot = -15578.9209 EKtot = 3504.8960 EPtot = -19083.8169 - BOND = 20.8829 ANGLE = 23.0583 DIHED = 14.3207 - 1-4 NB = 13.3197 1-4 EEL = -634.1283 VDWAALS = 2790.9773 - EELEC = -21312.2476 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59897.2535 - Density = 0.9922 - DV/DL = 64.8301 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 479.36 - SC_Etot= 10.0021 SC_EKtot= 10.0021 SC_EPtot = 0.0000 - SC_BOND= 2.6829 SC_ANGLE= 2.2691 SC_DIHED = 4.3846 - SC_14NB= 0.2019 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 438000 TIME(PS) = 896.000 TEMP(K) = 297.69 PRESS = 0.0 - Etot = -15397.0438 EKtot = 3513.6216 EPtot = -18910.6654 - BOND = 27.5398 ANGLE = 18.5604 DIHED = 22.0659 - 1-4 NB = 13.4935 1-4 EEL = -637.1145 VDWAALS = 2838.9780 - EELEC = -21194.1886 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59802.5414 - Density = 0.9926 - DV/DL = 40.7856 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 438000 TIME(PS) = 896.000 TEMP(K) = 297.80 PRESS = 0.0 - Etot = -15389.5516 EKtot = 3521.1138 EPtot = -18910.6654 - BOND = 27.5398 ANGLE = 18.5604 DIHED = 22.0659 - 1-4 NB = 13.4935 1-4 EEL = -637.1145 VDWAALS = 2838.9780 - EELEC = -21194.1886 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59802.5414 - Density = 0.9938 - DV/DL = 40.7856 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 367.70 - SC_Etot= 7.6723 SC_EKtot= 7.6723 SC_EPtot = 0.0000 - SC_BOND= 1.4838 SC_ANGLE= 3.7588 SC_DIHED = 3.2209 - SC_14NB= 0.4408 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 439000 TIME(PS) = 898.000 TEMP(K) = 300.96 PRESS = 0.0 - Etot = -15554.7505 EKtot = 3552.2295 EPtot = -19106.9800 - BOND = 21.5853 ANGLE = 13.6211 DIHED = 22.4331 - 1-4 NB = 15.1102 1-4 EEL = -644.0264 VDWAALS = 2667.2386 - EELEC = -21202.9418 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59718.3552 - Density = 0.9940 - DV/DL = 67.3109 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 439000 TIME(PS) = 898.000 TEMP(K) = 300.81 PRESS = 0.0 - Etot = -15550.2451 EKtot = 3556.7349 EPtot = -19106.9800 - BOND = 21.5853 ANGLE = 13.6211 DIHED = 22.4331 - 1-4 NB = 15.1102 1-4 EEL = -644.0264 VDWAALS = 2667.2386 - EELEC = -21202.9418 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59718.3552 - Density = 0.9952 - DV/DL = 67.3109 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 234.02 - SC_Etot= 4.8830 SC_EKtot= 4.8830 SC_EPtot = 0.0000 - SC_BOND= 3.3979 SC_ANGLE= 5.2529 SC_DIHED = 2.9502 - SC_14NB= 0.7033 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.13882 - -| TI region 1 - - - NSTEP = 440000 TIME(PS) = 900.000 TEMP(K) = 301.36 PRESS = 0.0 - Etot = -15433.3903 EKtot = 3556.9163 EPtot = -18990.3065 - BOND = 14.9992 ANGLE = 11.4467 DIHED = 15.7172 - 1-4 NB = 15.8622 1-4 EEL = -636.6900 VDWAALS = 2834.1188 - EELEC = -21245.7606 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60071.2677 - Density = 0.9882 - DV/DL = 70.5029 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 440000 TIME(PS) = 900.000 TEMP(K) = 301.50 PRESS = 0.0 - Etot = -15425.4908 EKtot = 3564.8157 EPtot = -18990.3065 - BOND = 14.9992 ANGLE = 11.4467 DIHED = 15.7172 - 1-4 NB = 15.8622 1-4 EEL = -636.6900 VDWAALS = 2834.1188 - EELEC = -21245.7606 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60071.2677 - Density = 0.9894 - DV/DL = 70.5029 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 423.79 - SC_Etot= 8.8426 SC_EKtot= 8.8426 SC_EPtot = 0.0000 - SC_BOND= 0.8892 SC_ANGLE= 1.3086 SC_DIHED = 3.1584 - SC_14NB= 0.1459 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 441000 TIME(PS) = 902.000 TEMP(K) = 305.52 PRESS = 0.0 - Etot = -15394.8572 EKtot = 3605.9939 EPtot = -19000.8511 - BOND = 20.7243 ANGLE = 18.9953 DIHED = 12.9443 - 1-4 NB = 14.9925 1-4 EEL = -632.7682 VDWAALS = 2800.8208 - EELEC = -21236.5600 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59790.2184 - Density = 0.9928 - DV/DL = 69.8568 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 441000 TIME(PS) = 902.000 TEMP(K) = 305.60 PRESS = 0.0 - Etot = -15387.5007 EKtot = 3613.3503 EPtot = -19000.8511 - BOND = 20.7243 ANGLE = 18.9953 DIHED = 12.9443 - 1-4 NB = 14.9925 1-4 EEL = -632.7682 VDWAALS = 2800.8208 - EELEC = -21236.5600 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59790.2184 - Density = 0.9940 - DV/DL = 69.8568 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 409.02 - SC_Etot= 8.5343 SC_EKtot= 8.5343 SC_EPtot = 0.0000 - SC_BOND= 1.7172 SC_ANGLE= 4.8446 SC_DIHED = 5.3743 - SC_14NB= 0.3330 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 442000 TIME(PS) = 904.000 TEMP(K) = 301.70 PRESS = 0.0 - Etot = -15503.0387 EKtot = 3560.9307 EPtot = -19063.9693 - BOND = 24.7400 ANGLE = 21.0237 DIHED = 19.4472 - 1-4 NB = 13.1318 1-4 EEL = -637.0034 VDWAALS = 2897.2360 - EELEC = -21402.5446 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59650.1834 - Density = 0.9951 - DV/DL = 63.7174 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 442000 TIME(PS) = 904.000 TEMP(K) = 301.64 PRESS = 0.0 - Etot = -15497.4337 EKtot = 3566.5356 EPtot = -19063.9693 - BOND = 24.7400 ANGLE = 21.0237 DIHED = 19.4472 - 1-4 NB = 13.1318 1-4 EEL = -637.0034 VDWAALS = 2897.2360 - EELEC = -21402.5446 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59650.1834 - Density = 0.9964 - DV/DL = 63.7174 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 294.28 - SC_Etot= 6.1404 SC_EKtot= 6.1404 SC_EPtot = 0.0000 - SC_BOND= 1.4245 SC_ANGLE= 3.2195 SC_DIHED = 3.2856 - SC_14NB= 0.1854 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 443000 TIME(PS) = 906.000 TEMP(K) = 305.59 PRESS = 0.0 - Etot = -15432.1986 EKtot = 3606.8342 EPtot = -19039.0328 - BOND = 28.0188 ANGLE = 22.2993 DIHED = 16.7617 - 1-4 NB = 17.4624 1-4 EEL = -640.8425 VDWAALS = 2769.9256 - EELEC = -21252.6580 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59926.5926 - Density = 0.9905 - DV/DL = 58.5313 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 443000 TIME(PS) = 906.000 TEMP(K) = 305.66 PRESS = 0.0 - Etot = -15424.9344 EKtot = 3614.0984 EPtot = -19039.0328 - BOND = 28.0188 ANGLE = 22.2993 DIHED = 16.7617 - 1-4 NB = 17.4624 1-4 EEL = -640.8425 VDWAALS = 2769.9256 - EELEC = -21252.6580 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59926.5926 - Density = 0.9918 - DV/DL = 58.5313 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 442.70 - SC_Etot= 9.2372 SC_EKtot= 9.2372 SC_EPtot = 0.0000 - SC_BOND= 1.9128 SC_ANGLE= 5.1078 SC_DIHED = 5.6462 - SC_14NB= 0.3677 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 444000 TIME(PS) = 908.000 TEMP(K) = 298.20 PRESS = 0.0 - Etot = -15497.9433 EKtot = 3519.6162 EPtot = -19017.5595 - BOND = 18.0641 ANGLE = 22.9809 DIHED = 16.3571 - 1-4 NB = 15.3037 1-4 EEL = -639.2792 VDWAALS = 2808.1569 - EELEC = -21259.1430 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60703.7886 - Density = 0.9779 - DV/DL = 67.8600 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 444000 TIME(PS) = 908.000 TEMP(K) = 297.90 PRESS = 0.0 - Etot = -15495.2617 EKtot = 3522.2979 EPtot = -19017.5595 - BOND = 18.0641 ANGLE = 22.9809 DIHED = 16.3571 - 1-4 NB = 15.3037 1-4 EEL = -639.2792 VDWAALS = 2808.1569 - EELEC = -21259.1430 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60703.7886 - Density = 0.9791 - DV/DL = 67.8600 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 140.25 - SC_Etot= 2.9263 SC_EKtot= 2.9263 SC_EPtot = 0.0000 - SC_BOND= 2.0603 SC_ANGLE= 4.2888 SC_DIHED = 3.4801 - SC_14NB= 0.2989 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 445000 TIME(PS) = 910.000 TEMP(K) = 291.99 PRESS = 0.0 - Etot = -15469.3952 EKtot = 3446.3137 EPtot = -18915.7089 - BOND = 20.9215 ANGLE = 21.6760 DIHED = 15.8281 - 1-4 NB = 13.3060 1-4 EEL = -641.9226 VDWAALS = 2808.4506 - EELEC = -21153.9685 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60803.5060 - Density = 0.9763 - DV/DL = 79.0458 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 445000 TIME(PS) = 910.000 TEMP(K) = 291.95 PRESS = 0.0 - Etot = -15463.7982 EKtot = 3451.9106 EPtot = -18915.7089 - BOND = 20.9215 ANGLE = 21.6760 DIHED = 15.8281 - 1-4 NB = 13.3060 1-4 EEL = -641.9226 VDWAALS = 2808.4506 - EELEC = -21153.9685 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60803.5060 - Density = 0.9775 - DV/DL = 79.0458 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 289.80 - SC_Etot= 6.0469 SC_EKtot= 6.0469 SC_EPtot = 0.0000 - SC_BOND= 5.5229 SC_ANGLE= 1.2766 SC_DIHED = 4.0342 - SC_14NB= 0.3507 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 446000 TIME(PS) = 912.000 TEMP(K) = 297.38 PRESS = 0.0 - Etot = -15498.6751 EKtot = 3509.9270 EPtot = -19008.6021 - BOND = 22.5364 ANGLE = 25.8016 DIHED = 17.6332 - 1-4 NB = 14.2200 1-4 EEL = -634.2201 VDWAALS = 2792.7797 - EELEC = -21247.3529 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60638.1918 - Density = 0.9789 - DV/DL = 81.5438 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 446000 TIME(PS) = 912.000 TEMP(K) = 297.28 PRESS = 0.0 - Etot = -15493.6385 EKtot = 3514.9636 EPtot = -19008.6021 - BOND = 22.5364 ANGLE = 25.8016 DIHED = 17.6332 - 1-4 NB = 14.2200 1-4 EEL = -634.2201 VDWAALS = 2792.7797 - EELEC = -21247.3529 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60638.1918 - Density = 0.9801 - DV/DL = 81.5438 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 255.99 - SC_Etot= 5.3414 SC_EKtot= 5.3414 SC_EPtot = 0.0000 - SC_BOND= 1.6818 SC_ANGLE= 5.1808 SC_DIHED = 3.8565 - SC_14NB= 0.3634 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 447000 TIME(PS) = 914.000 TEMP(K) = 304.17 PRESS = 0.0 - Etot = -15339.8447 EKtot = 3590.0488 EPtot = -18929.8935 - BOND = 20.5749 ANGLE = 18.0403 DIHED = 21.7974 - 1-4 NB = 14.7737 1-4 EEL = -642.5039 VDWAALS = 2737.0374 - EELEC = -21099.6133 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60285.2083 - Density = 0.9846 - DV/DL = 76.1460 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 447000 TIME(PS) = 914.000 TEMP(K) = 303.99 PRESS = 0.0 - Etot = -15335.5580 EKtot = 3594.3354 EPtot = -18929.8935 - BOND = 20.5749 ANGLE = 18.0403 DIHED = 21.7974 - 1-4 NB = 14.7737 1-4 EEL = -642.5039 VDWAALS = 2737.0374 - EELEC = -21099.6133 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60285.2083 - Density = 0.9859 - DV/DL = 76.1460 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 230.94 - SC_Etot= 4.8186 SC_EKtot= 4.8186 SC_EPtot = 0.0000 - SC_BOND= 2.5455 SC_ANGLE= 3.7164 SC_DIHED = 2.9236 - SC_14NB= 0.2886 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 448000 TIME(PS) = 916.000 TEMP(K) = 300.52 PRESS = 0.0 - Etot = -15582.5649 EKtot = 3547.0537 EPtot = -19129.6186 - BOND = 21.0612 ANGLE = 19.3556 DIHED = 10.2560 - 1-4 NB = 15.3437 1-4 EEL = -632.5824 VDWAALS = 2779.7838 - EELEC = -21342.8365 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59713.1885 - Density = 0.9941 - DV/DL = 76.3249 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 448000 TIME(PS) = 916.000 TEMP(K) = 300.30 PRESS = 0.0 - Etot = -15578.9934 EKtot = 3550.6252 EPtot = -19129.6186 - BOND = 21.0612 ANGLE = 19.3556 DIHED = 10.2560 - 1-4 NB = 15.3437 1-4 EEL = -632.5824 VDWAALS = 2779.7838 - EELEC = -21342.8365 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59713.1885 - Density = 0.9953 - DV/DL = 76.3249 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 246.47 - SC_Etot= 5.1427 SC_EKtot= 5.1427 SC_EPtot = 0.0000 - SC_BOND= 1.7480 SC_ANGLE= 3.0703 SC_DIHED = 4.6151 - SC_14NB= 0.0189 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 449000 TIME(PS) = 918.000 TEMP(K) = 298.88 PRESS = 0.0 - Etot = -15477.8336 EKtot = 3527.6450 EPtot = -19005.4786 - BOND = 22.5491 ANGLE = 12.6374 DIHED = 14.6372 - 1-4 NB = 16.2300 1-4 EEL = -645.3590 VDWAALS = 2685.2074 - EELEC = -21111.3808 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60495.5478 - Density = 0.9812 - DV/DL = 66.8083 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 449000 TIME(PS) = 918.000 TEMP(K) = 298.71 PRESS = 0.0 - Etot = -15473.6061 EKtot = 3531.8726 EPtot = -19005.4786 - BOND = 22.5491 ANGLE = 12.6374 DIHED = 14.6372 - 1-4 NB = 16.2300 1-4 EEL = -645.3590 VDWAALS = 2685.2074 - EELEC = -21111.3808 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60495.5478 - Density = 0.9824 - DV/DL = 66.8083 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 271.05 - SC_Etot= 5.6556 SC_EKtot= 5.6556 SC_EPtot = 0.0000 - SC_BOND= 2.0473 SC_ANGLE= 6.1090 SC_DIHED = 3.3133 - SC_14NB= 0.6934 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.16047 -wrapping first mol.: 0.00000 0.00000 34.16047 - -| TI region 1 - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 298.79 PRESS = 0.0 - Etot = -15419.7578 EKtot = 3526.5986 EPtot = -18946.3565 - BOND = 18.5792 ANGLE = 25.8858 DIHED = 12.2968 - 1-4 NB = 15.9329 1-4 EEL = -641.8282 VDWAALS = 2802.9723 - EELEC = -21180.1953 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60185.6468 - Density = 0.9863 - DV/DL = 76.9543 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 298.80 PRESS = 0.0 - Etot = -15413.4112 EKtot = 3532.9453 EPtot = -18946.3565 - BOND = 18.5792 ANGLE = 25.8858 DIHED = 12.2968 - 1-4 NB = 15.9329 1-4 EEL = -641.8282 VDWAALS = 2802.9723 - EELEC = -21180.1953 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60185.6468 - Density = 0.9875 - DV/DL = 76.9543 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 314.35 - SC_Etot= 6.5590 SC_EKtot= 6.5590 SC_EPtot = 0.0000 - SC_BOND= 2.3097 SC_ANGLE= 3.1524 SC_DIHED = 2.9982 - SC_14NB= 0.3519 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 298.93 PRESS = 0.0 - Etot = -15482.2207 EKtot = 3528.1958 EPtot = -19010.4165 - BOND = 21.6156 ANGLE = 20.4528 DIHED = 16.0161 - 1-4 NB = 14.7698 1-4 EEL = -639.7707 VDWAALS = 2778.1508 - EELEC = -21221.6510 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60132.8466 - Density = 0.9872 - DV/DL = 65.9998 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.99 PRESS = 0.0 - Etot = 89.5640 EKtot = 47.0843 EPtot = 71.8690 - BOND = 3.7372 ANGLE = 3.6562 DIHED = 3.4110 - 1-4 NB = 1.4065 1-4 EEL = 4.2905 VDWAALS = 67.9777 - EELEC = 112.7247 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 439.1588 - Density = 0.0072 - DV/DL = 12.6656 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 298.87 PRESS = 0.0 - Etot = -15476.6029 EKtot = 3533.8136 EPtot = -19010.4165 - BOND = 21.6156 ANGLE = 20.4528 DIHED = 16.0161 - 1-4 NB = 14.7698 1-4 EEL = -639.7707 VDWAALS = 2778.1508 - EELEC = -21221.6510 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60132.8466 - Density = 0.9884 - DV/DL = 65.9998 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 303.29 - SC_Etot= 16.1281 SC_EKtot= 6.3282 SC_EPtot = 9.7999 - SC_BOND= 2.7964 SC_ANGLE= 2.9578 SC_DIHED = 3.8875 - SC_14NB= 0.2576 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.98 PRESS = 0.0 - Etot = 89.5641 EKtot = 47.0962 EPtot = 71.8690 - BOND = 3.7372 ANGLE = 3.6562 DIHED = 3.4110 - 1-4 NB = 1.4065 1-4 EEL = 4.2905 VDWAALS = 67.9777 - EELEC = 112.7247 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 439.1588 - Density = 0.0072 - DV/DL = 12.6656 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 90.64 - SC_Etot= 2.9308 SC_EKtot= 1.8912 SC_EPtot = 2.3655 - SC_BOND= 1.4835 SC_ANGLE= 1.2913 SC_DIHED = 0.9288 - SC_14NB= 0.2165 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.98 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 65.3227 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3355 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 65.3227 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - NSTEP = 451000 TIME(PS) = 922.000 TEMP(K) = 302.34 PRESS = 0.0 - Etot = -15464.6106 EKtot = 3568.5371 EPtot = -19033.1477 - BOND = 17.3786 ANGLE = 19.1829 DIHED = 20.7264 - 1-4 NB = 13.8366 1-4 EEL = -634.0648 VDWAALS = 2764.1928 - EELEC = -21234.4001 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60462.5468 - Density = 0.9818 - DV/DL = 52.3383 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 451000 TIME(PS) = 922.000 TEMP(K) = 302.70 PRESS = 0.0 - Etot = -15454.1372 EKtot = 3579.0105 EPtot = -19033.1477 - BOND = 17.3786 ANGLE = 19.1829 DIHED = 20.7264 - 1-4 NB = 13.8366 1-4 EEL = -634.0648 VDWAALS = 2764.1928 - EELEC = -21234.4001 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60462.5468 - Density = 0.9830 - DV/DL = 52.3383 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 521.29 - SC_Etot= 10.8770 SC_EKtot= 10.8770 SC_EPtot = 0.0000 - SC_BOND= 2.4285 SC_ANGLE= 4.4250 SC_DIHED = 5.1777 - SC_14NB= 0.5023 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 452000 TIME(PS) = 924.000 TEMP(K) = 296.75 PRESS = 0.0 - Etot = -15425.6079 EKtot = 3502.5110 EPtot = -18928.1189 - BOND = 22.1811 ANGLE = 16.1024 DIHED = 21.1020 - 1-4 NB = 16.7173 1-4 EEL = -640.5175 VDWAALS = 2817.8390 - EELEC = -21181.5431 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59872.6385 - Density = 0.9914 - DV/DL = 59.7798 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 452000 TIME(PS) = 924.000 TEMP(K) = 297.14 PRESS = 0.0 - Etot = -15414.8481 EKtot = 3513.2708 EPtot = -18928.1189 - BOND = 22.1811 ANGLE = 16.1024 DIHED = 21.1020 - 1-4 NB = 16.7173 1-4 EEL = -640.5175 VDWAALS = 2817.8390 - EELEC = -21181.5431 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59872.6385 - Density = 0.9927 - DV/DL = 59.7798 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 576.04 - SC_Etot= 12.0194 SC_EKtot= 12.0194 SC_EPtot = 0.0000 - SC_BOND= 3.8466 SC_ANGLE= 3.4517 SC_DIHED = 3.8765 - SC_14NB= 0.4495 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 453000 TIME(PS) = 926.000 TEMP(K) = 294.95 PRESS = 0.0 - Etot = -15477.0549 EKtot = 3481.3052 EPtot = -18958.3600 - BOND = 17.6254 ANGLE = 19.7546 DIHED = 13.5485 - 1-4 NB = 17.6773 1-4 EEL = -636.0786 VDWAALS = 2734.8833 - EELEC = -21125.7706 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59763.9667 - Density = 0.9932 - DV/DL = 32.9339 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 453000 TIME(PS) = 926.000 TEMP(K) = 294.79 PRESS = 0.0 - Etot = -15472.8312 EKtot = 3485.5288 EPtot = -18958.3600 - BOND = 17.6254 ANGLE = 19.7546 DIHED = 13.5485 - 1-4 NB = 17.6773 1-4 EEL = -636.0786 VDWAALS = 2734.8833 - EELEC = -21125.7706 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59763.9667 - Density = 0.9945 - DV/DL = 32.9339 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 216.37 - SC_Etot= 4.5147 SC_EKtot= 4.5147 SC_EPtot = 0.0000 - SC_BOND= 4.9134 SC_ANGLE= 2.7092 SC_DIHED = 3.4617 - SC_14NB= 0.1759 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 454000 TIME(PS) = 928.000 TEMP(K) = 299.82 PRESS = 0.0 - Etot = -15522.4405 EKtot = 3538.7056 EPtot = -19061.1460 - BOND = 16.6969 ANGLE = 18.5443 DIHED = 12.2486 - 1-4 NB = 15.9704 1-4 EEL = -639.3143 VDWAALS = 2710.2703 - EELEC = -21195.5622 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60466.0422 - Density = 0.9817 - DV/DL = 59.4660 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 454000 TIME(PS) = 928.000 TEMP(K) = 299.76 PRESS = 0.0 - Etot = -15516.7940 EKtot = 3544.3521 EPtot = -19061.1460 - BOND = 16.6969 ANGLE = 18.5443 DIHED = 12.2486 - 1-4 NB = 15.9704 1-4 EEL = -639.3143 VDWAALS = 2710.2703 - EELEC = -21195.5622 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60466.0422 - Density = 0.9829 - DV/DL = 59.4660 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 277.79 - SC_Etot= 5.7963 SC_EKtot= 5.7963 SC_EPtot = 0.0000 - SC_BOND= 1.3539 SC_ANGLE= 2.1679 SC_DIHED = 4.8079 - SC_14NB= 0.1794 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 455000 TIME(PS) = 930.000 TEMP(K) = 295.11 PRESS = 0.0 - Etot = -15460.3569 EKtot = 3483.2134 EPtot = -18943.5703 - BOND = 22.5233 ANGLE = 20.3097 DIHED = 15.9130 - 1-4 NB = 15.2341 1-4 EEL = -631.3061 VDWAALS = 2792.6059 - EELEC = -21178.8502 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60797.4416 - Density = 0.9764 - DV/DL = 79.5224 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 455000 TIME(PS) = 930.000 TEMP(K) = 294.96 PRESS = 0.0 - Etot = -15455.9682 EKtot = 3487.6021 EPtot = -18943.5703 - BOND = 22.5233 ANGLE = 20.3097 DIHED = 15.9130 - 1-4 NB = 15.2341 1-4 EEL = -631.3061 VDWAALS = 2792.6059 - EELEC = -21178.8502 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60797.4416 - Density = 0.9776 - DV/DL = 79.5224 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 228.36 - SC_Etot= 4.7649 SC_EKtot= 4.7649 SC_EPtot = 0.0000 - SC_BOND= 1.8831 SC_ANGLE= 2.6228 SC_DIHED = 3.2669 - SC_14NB= 0.4642 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 456000 TIME(PS) = 932.000 TEMP(K) = 298.48 PRESS = 0.0 - Etot = -15558.0618 EKtot = 3522.9756 EPtot = -19081.0373 - BOND = 32.9349 ANGLE = 22.5662 DIHED = 19.3949 - 1-4 NB = 14.4747 1-4 EEL = -639.8795 VDWAALS = 2798.0358 - EELEC = -21328.5643 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60200.9210 - Density = 0.9860 - DV/DL = 73.3307 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 456000 TIME(PS) = 932.000 TEMP(K) = 298.40 PRESS = 0.0 - Etot = -15552.7734 EKtot = 3528.2639 EPtot = -19081.0373 - BOND = 32.9349 ANGLE = 22.5662 DIHED = 19.3949 - 1-4 NB = 14.4747 1-4 EEL = -639.8795 VDWAALS = 2798.0358 - EELEC = -21328.5643 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60200.9210 - Density = 0.9872 - DV/DL = 73.3307 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 415.44 - SC_Etot= 8.6684 SC_EKtot= 8.6684 SC_EPtot = 0.0000 - SC_BOND= 2.9977 SC_ANGLE= 0.9768 SC_DIHED = 3.4537 - SC_14NB= 0.0694 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 457000 TIME(PS) = 934.000 TEMP(K) = 297.73 PRESS = 0.0 - Etot = -15514.0420 EKtot = 3514.1301 EPtot = -19028.1722 - BOND = 27.8407 ANGLE = 10.6401 DIHED = 13.8960 - 1-4 NB = 16.2938 1-4 EEL = -640.7729 VDWAALS = 2806.7956 - EELEC = -21262.8653 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60404.0119 - Density = 0.9827 - DV/DL = 46.9573 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 457000 TIME(PS) = 934.000 TEMP(K) = 297.65 PRESS = 0.0 - Etot = -15508.8409 EKtot = 3519.3313 EPtot = -19028.1722 - BOND = 27.8407 ANGLE = 10.6401 DIHED = 13.8960 - 1-4 NB = 16.2938 1-4 EEL = -640.7729 VDWAALS = 2806.7956 - EELEC = -21262.8653 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60404.0119 - Density = 0.9839 - DV/DL = 46.9573 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 312.44 - SC_Etot= 6.5193 SC_EKtot= 6.5193 SC_EPtot = 0.0000 - SC_BOND= 4.0937 SC_ANGLE= 3.5271 SC_DIHED = 2.7546 - SC_14NB= 0.5574 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 458000 TIME(PS) = 936.000 TEMP(K) = 300.07 PRESS = 0.0 - Etot = -15543.0278 EKtot = 3541.6914 EPtot = -19084.7192 - BOND = 18.2789 ANGLE = 18.7918 DIHED = 18.5454 - 1-4 NB = 13.6863 1-4 EEL = -638.0595 VDWAALS = 2934.2738 - EELEC = -21450.2358 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60337.1104 - Density = 0.9838 - DV/DL = 60.3956 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 458000 TIME(PS) = 936.000 TEMP(K) = 300.08 PRESS = 0.0 - Etot = -15536.5874 EKtot = 3548.1318 EPtot = -19084.7192 - BOND = 18.2789 ANGLE = 18.7918 DIHED = 18.5454 - 1-4 NB = 13.6863 1-4 EEL = -638.0595 VDWAALS = 2934.2738 - EELEC = -21450.2358 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60337.1104 - Density = 0.9850 - DV/DL = 60.3956 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 325.61 - SC_Etot= 6.7941 SC_EKtot= 6.7941 SC_EPtot = 0.0000 - SC_BOND= 1.6422 SC_ANGLE= 4.0240 SC_DIHED = 2.7193 - SC_14NB= 0.2066 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 459000 TIME(PS) = 938.000 TEMP(K) = 300.71 PRESS = 0.0 - Etot = -15417.1236 EKtot = 3549.2107 EPtot = -18966.3343 - BOND = 14.9260 ANGLE = 23.2007 DIHED = 13.6042 - 1-4 NB = 13.6335 1-4 EEL = -638.3951 VDWAALS = 2763.8163 - EELEC = -21157.1200 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59868.9462 - Density = 0.9915 - DV/DL = 60.8045 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 459000 TIME(PS) = 938.000 TEMP(K) = 300.61 PRESS = 0.0 - Etot = -15411.9552 EKtot = 3554.3792 EPtot = -18966.3343 - BOND = 14.9260 ANGLE = 23.2007 DIHED = 13.6042 - 1-4 NB = 13.6335 1-4 EEL = -638.3951 VDWAALS = 2763.8163 - EELEC = -21157.1200 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59868.9462 - Density = 0.9927 - DV/DL = 60.8045 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 304.34 - SC_Etot= 6.3503 SC_EKtot= 6.3503 SC_EPtot = 0.0000 - SC_BOND= 2.9305 SC_ANGLE= 4.5944 SC_DIHED = 4.4182 - SC_14NB= 0.2888 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.18175 - -| TI region 1 - - - NSTEP = 460000 TIME(PS) = 940.000 TEMP(K) = 301.54 PRESS = 0.0 - Etot = -15480.8062 EKtot = 3559.0938 EPtot = -19039.9000 - BOND = 32.5709 ANGLE = 15.4805 DIHED = 15.5208 - 1-4 NB = 13.8587 1-4 EEL = -637.6566 VDWAALS = 2813.7428 - EELEC = -21293.4171 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60298.1909 - Density = 0.9844 - DV/DL = 71.4966 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 460000 TIME(PS) = 940.000 TEMP(K) = 301.39 PRESS = 0.0 - Etot = -15476.3257 EKtot = 3563.5742 EPtot = -19039.9000 - BOND = 32.5709 ANGLE = 15.4805 DIHED = 15.5208 - 1-4 NB = 13.8587 1-4 EEL = -637.6566 VDWAALS = 2813.7428 - EELEC = -21293.4171 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60298.1909 - Density = 0.9856 - DV/DL = 71.4966 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 222.20 - SC_Etot= 4.6364 SC_EKtot= 4.6364 SC_EPtot = 0.0000 - SC_BOND= 5.5538 SC_ANGLE= 2.4752 SC_DIHED = 3.0473 - SC_14NB= 0.3077 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 461000 TIME(PS) = 942.000 TEMP(K) = 294.53 PRESS = 0.0 - Etot = -15385.0125 EKtot = 3476.2588 EPtot = -18861.2713 - BOND = 26.2116 ANGLE = 18.6914 DIHED = 14.1553 - 1-4 NB = 15.1425 1-4 EEL = -638.1993 VDWAALS = 2767.0578 - EELEC = -21064.3307 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60835.2255 - Density = 0.9757 - DV/DL = 51.3192 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 461000 TIME(PS) = 942.000 TEMP(K) = 294.52 PRESS = 0.0 - Etot = -15378.9559 EKtot = 3482.3154 EPtot = -18861.2713 - BOND = 26.2116 ANGLE = 18.6914 DIHED = 14.1553 - 1-4 NB = 15.1425 1-4 EEL = -638.1993 VDWAALS = 2767.0578 - EELEC = -21064.3307 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60835.2255 - Density = 0.9769 - DV/DL = 51.3192 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 305.31 - SC_Etot= 6.3704 SC_EKtot= 6.3704 SC_EPtot = 0.0000 - SC_BOND= 5.7768 SC_ANGLE= 4.5882 SC_DIHED = 4.3216 - SC_14NB= 0.3579 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 462000 TIME(PS) = 944.000 TEMP(K) = 295.25 PRESS = 0.0 - Etot = -15556.2946 EKtot = 3484.8696 EPtot = -19041.1642 - BOND = 19.2542 ANGLE = 18.0375 DIHED = 20.1826 - 1-4 NB = 15.5838 1-4 EEL = -639.3510 VDWAALS = 2836.9658 - EELEC = -21311.8371 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60254.0635 - Density = 0.9852 - DV/DL = 88.9869 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 462000 TIME(PS) = 944.000 TEMP(K) = 295.33 PRESS = 0.0 - Etot = -15549.2126 EKtot = 3491.9517 EPtot = -19041.1642 - BOND = 19.2542 ANGLE = 18.0375 DIHED = 20.1826 - 1-4 NB = 15.5838 1-4 EEL = -639.3510 VDWAALS = 2836.9658 - EELEC = -21311.8371 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60254.0635 - Density = 0.9864 - DV/DL = 88.9869 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 361.11 - SC_Etot= 7.5347 SC_EKtot= 7.5347 SC_EPtot = 0.0000 - SC_BOND= 1.1150 SC_ANGLE= 3.3924 SC_DIHED = 4.1571 - SC_14NB= 0.1884 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 463000 TIME(PS) = 946.000 TEMP(K) = 298.60 PRESS = 0.0 - Etot = -15425.3851 EKtot = 3524.3633 EPtot = -18949.7483 - BOND = 19.4614 ANGLE = 27.0273 DIHED = 24.1080 - 1-4 NB = 15.9182 1-4 EEL = -643.6753 VDWAALS = 2753.1415 - EELEC = -21145.7294 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60403.0283 - Density = 0.9827 - DV/DL = 73.2780 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 463000 TIME(PS) = 946.000 TEMP(K) = 298.67 PRESS = 0.0 - Etot = -15418.3694 EKtot = 3531.3789 EPtot = -18949.7483 - BOND = 19.4614 ANGLE = 27.0273 DIHED = 24.1080 - 1-4 NB = 15.9182 1-4 EEL = -643.6753 VDWAALS = 2753.1415 - EELEC = -21145.7294 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60403.0283 - Density = 0.9839 - DV/DL = 73.2780 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 397.07 - SC_Etot= 8.2850 SC_EKtot= 8.2850 SC_EPtot = 0.0000 - SC_BOND= 1.2004 SC_ANGLE= 6.6610 SC_DIHED = 4.1063 - SC_14NB= 0.7219 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 464000 TIME(PS) = 948.000 TEMP(K) = 300.53 PRESS = 0.0 - Etot = -15442.6033 EKtot = 3547.1321 EPtot = -18989.7354 - BOND = 19.9459 ANGLE = 21.7826 DIHED = 14.1144 - 1-4 NB = 14.6100 1-4 EEL = -642.4239 VDWAALS = 2778.9468 - EELEC = -21196.7112 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60528.1506 - Density = 0.9807 - DV/DL = 76.2876 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 464000 TIME(PS) = 948.000 TEMP(K) = 300.32 PRESS = 0.0 - Etot = -15438.8577 EKtot = 3550.8777 EPtot = -18989.7354 - BOND = 19.9459 ANGLE = 21.7826 DIHED = 14.1144 - 1-4 NB = 14.6100 1-4 EEL = -642.4239 VDWAALS = 2778.9468 - EELEC = -21196.7112 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60528.1506 - Density = 0.9819 - DV/DL = 76.2876 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 182.51 - SC_Etot= 3.8082 SC_EKtot= 3.8082 SC_EPtot = 0.0000 - SC_BOND= 5.9505 SC_ANGLE= 5.3745 SC_DIHED = 3.9976 - SC_14NB= 0.0100 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 465000 TIME(PS) = 950.000 TEMP(K) = 289.11 PRESS = 0.0 - Etot = -15669.8734 EKtot = 3412.3208 EPtot = -19082.1942 - BOND = 16.8027 ANGLE = 17.6001 DIHED = 17.2930 - 1-4 NB = 16.6469 1-4 EEL = -633.4769 VDWAALS = 2751.5245 - EELEC = -21268.5845 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59791.8599 - Density = 0.9928 - DV/DL = 60.4258 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 465000 TIME(PS) = 950.000 TEMP(K) = 289.20 PRESS = 0.0 - Etot = -15662.7938 EKtot = 3419.4004 EPtot = -19082.1942 - BOND = 16.8027 ANGLE = 17.6001 DIHED = 17.2930 - 1-4 NB = 16.6469 1-4 EEL = -633.4769 VDWAALS = 2751.5245 - EELEC = -21268.5845 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59791.8599 - Density = 0.9940 - DV/DL = 60.4258 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 382.04 - SC_Etot= 7.9715 SC_EKtot= 7.9715 SC_EPtot = 0.0000 - SC_BOND= 5.6018 SC_ANGLE= 2.1712 SC_DIHED = 7.1179 - SC_14NB= 0.4942 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 466000 TIME(PS) = 952.000 TEMP(K) = 297.53 PRESS = 0.0 - Etot = -15481.0363 EKtot = 3511.7668 EPtot = -18992.8031 - BOND = 22.0162 ANGLE = 20.6400 DIHED = 19.6147 - 1-4 NB = 14.6036 1-4 EEL = -640.6175 VDWAALS = 2825.4682 - EELEC = -21254.5283 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59426.9765 - Density = 0.9989 - DV/DL = 76.0140 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 466000 TIME(PS) = 952.000 TEMP(K) = 297.46 PRESS = 0.0 - Etot = -15475.6803 EKtot = 3517.1228 EPtot = -18992.8031 - BOND = 22.0162 ANGLE = 20.6400 DIHED = 19.6147 - 1-4 NB = 14.6036 1-4 EEL = -640.6175 VDWAALS = 2825.4682 - EELEC = -21254.5283 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59426.9765 - Density = 1.0001 - DV/DL = 76.0140 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 263.25 - SC_Etot= 5.4929 SC_EKtot= 5.4929 SC_EPtot = 0.0000 - SC_BOND= 2.2124 SC_ANGLE= 1.9962 SC_DIHED = 3.3341 - SC_14NB= -0.1279 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 467000 TIME(PS) = 954.000 TEMP(K) = 296.96 PRESS = 0.0 - Etot = -15639.7049 EKtot = 3504.9553 EPtot = -19144.6602 - BOND = 21.5218 ANGLE = 17.5500 DIHED = 14.6366 - 1-4 NB = 15.2367 1-4 EEL = -643.7014 VDWAALS = 2818.3873 - EELEC = -21388.2912 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60129.0604 - Density = 0.9872 - DV/DL = 46.7759 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 467000 TIME(PS) = 954.000 TEMP(K) = 296.93 PRESS = 0.0 - Etot = -15633.8733 EKtot = 3510.7869 EPtot = -19144.6602 - BOND = 21.5218 ANGLE = 17.5500 DIHED = 14.6366 - 1-4 NB = 15.2367 1-4 EEL = -643.7014 VDWAALS = 2818.3873 - EELEC = -21388.2912 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60129.0604 - Density = 0.9884 - DV/DL = 46.7759 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 290.93 - SC_Etot= 6.0703 SC_EKtot= 6.0703 SC_EPtot = 0.0000 - SC_BOND= 3.2455 SC_ANGLE= 2.1309 SC_DIHED = 3.8268 - SC_14NB= 0.7439 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 468000 TIME(PS) = 956.000 TEMP(K) = 294.68 PRESS = 0.0 - Etot = -15561.7807 EKtot = 3478.1287 EPtot = -19039.9093 - BOND = 16.6309 ANGLE = 25.7686 DIHED = 13.3808 - 1-4 NB = 14.9541 1-4 EEL = -645.6699 VDWAALS = 2797.0397 - EELEC = -21262.0135 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59936.3386 - Density = 0.9904 - DV/DL = 50.8905 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 468000 TIME(PS) = 956.000 TEMP(K) = 294.51 PRESS = 0.0 - Etot = -15557.7387 EKtot = 3482.1707 EPtot = -19039.9093 - BOND = 16.6309 ANGLE = 25.7686 DIHED = 13.3808 - 1-4 NB = 14.9541 1-4 EEL = -645.6699 VDWAALS = 2797.0397 - EELEC = -21262.0135 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59936.3386 - Density = 0.9916 - DV/DL = 50.8905 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 198.79 - SC_Etot= 4.1478 SC_EKtot= 4.1478 SC_EPtot = 0.0000 - SC_BOND= 1.1018 SC_ANGLE= 1.0008 SC_DIHED = 3.8754 - SC_14NB= 0.2192 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 469000 TIME(PS) = 958.000 TEMP(K) = 303.14 PRESS = 0.0 - Etot = -15481.6174 EKtot = 3577.9624 EPtot = -19059.5798 - BOND = 17.7294 ANGLE = 21.1716 DIHED = 14.9259 - 1-4 NB = 15.1063 1-4 EEL = -638.0528 VDWAALS = 2803.2348 - EELEC = -21293.6950 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59858.2415 - Density = 0.9917 - DV/DL = 67.9485 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 469000 TIME(PS) = 958.000 TEMP(K) = 303.30 PRESS = 0.0 - Etot = -15473.3664 EKtot = 3586.2134 EPtot = -19059.5798 - BOND = 17.7294 ANGLE = 21.1716 DIHED = 14.9259 - 1-4 NB = 15.1063 1-4 EEL = -638.0528 VDWAALS = 2803.2348 - EELEC = -21293.6950 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59858.2415 - Density = 0.9929 - DV/DL = 67.9485 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 423.66 - SC_Etot= 8.8400 SC_EKtot= 8.8400 SC_EPtot = 0.0000 - SC_BOND= 1.3199 SC_ANGLE= 0.7051 SC_DIHED = 4.1292 - SC_14NB= 0.3025 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.15453 - -| TI region 1 - - - NSTEP = 470000 TIME(PS) = 960.000 TEMP(K) = 297.58 PRESS = 0.0 - Etot = -15620.0706 EKtot = 3512.3564 EPtot = -19132.4271 - BOND = 19.1243 ANGLE = 17.7829 DIHED = 10.9924 - 1-4 NB = 14.5994 1-4 EEL = -635.8588 VDWAALS = 2802.2659 - EELEC = -21361.3332 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60154.2597 - Density = 0.9868 - DV/DL = 40.0499 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 470000 TIME(PS) = 960.000 TEMP(K) = 297.28 PRESS = 0.0 - Etot = -15617.4793 EKtot = 3514.9478 EPtot = -19132.4271 - BOND = 19.1243 ANGLE = 17.7829 DIHED = 10.9924 - 1-4 NB = 14.5994 1-4 EEL = -635.8588 VDWAALS = 2802.2659 - EELEC = -21361.3332 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60154.2597 - Density = 0.9880 - DV/DL = 40.0499 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 222.70 - SC_Etot= 4.6467 SC_EKtot= 4.6467 SC_EPtot = 0.0000 - SC_BOND= 0.8076 SC_ANGLE= 1.2012 SC_DIHED = 3.5497 - SC_14NB= 0.4288 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 471000 TIME(PS) = 962.000 TEMP(K) = 295.99 PRESS = 0.0 - Etot = -15510.6511 EKtot = 3493.5889 EPtot = -19004.2400 - BOND = 22.9561 ANGLE = 23.9071 DIHED = 17.7946 - 1-4 NB = 15.2208 1-4 EEL = -639.5196 VDWAALS = 2774.3273 - EELEC = -21218.9263 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59810.8866 - Density = 0.9925 - DV/DL = 98.6220 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 471000 TIME(PS) = 962.000 TEMP(K) = 296.08 PRESS = 0.0 - Etot = -15503.4129 EKtot = 3500.8271 EPtot = -19004.2400 - BOND = 22.9561 ANGLE = 23.9071 DIHED = 17.7946 - 1-4 NB = 15.2208 1-4 EEL = -639.5196 VDWAALS = 2774.3273 - EELEC = -21218.9263 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59810.8866 - Density = 0.9937 - DV/DL = 98.6220 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 362.98 - SC_Etot= 7.5737 SC_EKtot= 7.5737 SC_EPtot = 0.0000 - SC_BOND= 3.9053 SC_ANGLE= 6.5726 SC_DIHED = 3.2255 - SC_14NB= -0.0065 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 472000 TIME(PS) = 964.000 TEMP(K) = 298.18 PRESS = 0.0 - Etot = -15426.7034 EKtot = 3519.3650 EPtot = -18946.0684 - BOND = 19.4592 ANGLE = 21.1494 DIHED = 11.9095 - 1-4 NB = 15.5447 1-4 EEL = -635.9785 VDWAALS = 2645.3236 - EELEC = -21023.4763 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60239.0550 - Density = 0.9854 - DV/DL = 72.7285 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 472000 TIME(PS) = 964.000 TEMP(K) = 298.34 PRESS = 0.0 - Etot = -15418.5969 EKtot = 3527.4714 EPtot = -18946.0684 - BOND = 19.4592 ANGLE = 21.1494 DIHED = 11.9095 - 1-4 NB = 15.5447 1-4 EEL = -635.9785 VDWAALS = 2645.3236 - EELEC = -21023.4763 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60239.0550 - Density = 0.9866 - DV/DL = 72.7285 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 393.24 - SC_Etot= 8.2051 SC_EKtot= 8.2051 SC_EPtot = 0.0000 - SC_BOND= 3.0480 SC_ANGLE= 3.3885 SC_DIHED = 3.3421 - SC_14NB= 0.1782 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 473000 TIME(PS) = 966.000 TEMP(K) = 302.05 PRESS = 0.0 - Etot = -15351.1520 EKtot = 3565.1006 EPtot = -18916.2526 - BOND = 21.2821 ANGLE = 18.8422 DIHED = 23.6805 - 1-4 NB = 11.8782 1-4 EEL = -636.9535 VDWAALS = 2780.7608 - EELEC = -21135.7430 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60396.4938 - Density = 0.9828 - DV/DL = 80.1799 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 473000 TIME(PS) = 966.000 TEMP(K) = 302.25 PRESS = 0.0 - Etot = -15342.5412 EKtot = 3573.7114 EPtot = -18916.2526 - BOND = 21.2821 ANGLE = 18.8422 DIHED = 23.6805 - 1-4 NB = 11.8782 1-4 EEL = -636.9535 VDWAALS = 2780.7608 - EELEC = -21135.7430 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60396.4938 - Density = 0.9840 - DV/DL = 80.1799 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 495.88 - SC_Etot= 10.3468 SC_EKtot= 10.3468 SC_EPtot = 0.0000 - SC_BOND= 2.6191 SC_ANGLE= 2.7691 SC_DIHED = 4.2848 - SC_14NB= 0.3200 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 474000 TIME(PS) = 968.000 TEMP(K) = 295.13 PRESS = 0.0 - Etot = -15522.0281 EKtot = 3483.4460 EPtot = -19005.4741 - BOND = 20.0351 ANGLE = 19.3647 DIHED = 18.9006 - 1-4 NB = 13.2727 1-4 EEL = -636.3736 VDWAALS = 2851.2469 - EELEC = -21291.9205 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60014.3588 - Density = 0.9891 - DV/DL = 47.3376 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 474000 TIME(PS) = 968.000 TEMP(K) = 295.07 PRESS = 0.0 - Etot = -15516.6677 EKtot = 3488.8064 EPtot = -19005.4741 - BOND = 20.0351 ANGLE = 19.3647 DIHED = 18.9006 - 1-4 NB = 13.2727 1-4 EEL = -636.3736 VDWAALS = 2851.2469 - EELEC = -21291.9205 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60014.3588 - Density = 0.9903 - DV/DL = 47.3376 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 292.64 - SC_Etot= 6.1060 SC_EKtot= 6.1060 SC_EPtot = 0.0000 - SC_BOND= 2.0997 SC_ANGLE= 4.7770 SC_DIHED = 3.8593 - SC_14NB= 0.5108 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 475000 TIME(PS) = 970.000 TEMP(K) = 298.21 PRESS = 0.0 - Etot = -15540.3600 EKtot = 3519.7236 EPtot = -19060.0836 - BOND = 23.3156 ANGLE = 23.8603 DIHED = 17.5619 - 1-4 NB = 13.8853 1-4 EEL = -643.0464 VDWAALS = 2726.5673 - EELEC = -21222.2277 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59853.9935 - Density = 0.9917 - DV/DL = 40.8681 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 475000 TIME(PS) = 970.000 TEMP(K) = 298.36 PRESS = 0.0 - Etot = -15532.3043 EKtot = 3527.7793 EPtot = -19060.0836 - BOND = 23.3156 ANGLE = 23.8603 DIHED = 17.5619 - 1-4 NB = 13.8853 1-4 EEL = -643.0464 VDWAALS = 2726.5673 - EELEC = -21222.2277 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59853.9935 - Density = 0.9930 - DV/DL = 40.8681 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 425.37 - SC_Etot= 8.8755 SC_EKtot= 8.8755 SC_EPtot = 0.0000 - SC_BOND= 4.5553 SC_ANGLE= 1.7855 SC_DIHED = 4.0922 - SC_14NB= 0.2944 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 476000 TIME(PS) = 972.000 TEMP(K) = 295.99 PRESS = 0.0 - Etot = -15520.1322 EKtot = 3493.5005 EPtot = -19013.6327 - BOND = 24.4567 ANGLE = 18.6258 DIHED = 17.2008 - 1-4 NB = 13.3943 1-4 EEL = -630.6024 VDWAALS = 2862.5505 - EELEC = -21319.2584 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59843.6329 - Density = 0.9919 - DV/DL = 82.1091 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 476000 TIME(PS) = 972.000 TEMP(K) = 295.92 PRESS = 0.0 - Etot = -15514.6937 EKtot = 3498.9390 EPtot = -19013.6327 - BOND = 24.4567 ANGLE = 18.6258 DIHED = 17.2008 - 1-4 NB = 13.3943 1-4 EEL = -630.6024 VDWAALS = 2862.5505 - EELEC = -21319.2584 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59843.6329 - Density = 0.9931 - DV/DL = 82.1091 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 316.81 - SC_Etot= 6.6105 SC_EKtot= 6.6105 SC_EPtot = 0.0000 - SC_BOND= 1.7369 SC_ANGLE= 4.9262 SC_DIHED = 3.0755 - SC_14NB= 0.4050 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 477000 TIME(PS) = 974.000 TEMP(K) = 300.10 PRESS = 0.0 - Etot = -15509.4222 EKtot = 3542.0652 EPtot = -19051.4874 - BOND = 22.9218 ANGLE = 17.8568 DIHED = 32.7843 - 1-4 NB = 14.8837 1-4 EEL = -636.4012 VDWAALS = 2801.1434 - EELEC = -21304.6762 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59677.2813 - Density = 0.9947 - DV/DL = 64.7747 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 477000 TIME(PS) = 974.000 TEMP(K) = 300.01 PRESS = 0.0 - Etot = -15504.2884 EKtot = 3547.1990 EPtot = -19051.4874 - BOND = 22.9218 ANGLE = 17.8568 DIHED = 32.7843 - 1-4 NB = 14.8837 1-4 EEL = -636.4012 VDWAALS = 2801.1434 - EELEC = -21304.6762 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59677.2813 - Density = 0.9959 - DV/DL = 64.7747 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 310.76 - SC_Etot= 6.4842 SC_EKtot= 6.4842 SC_EPtot = 0.0000 - SC_BOND= 1.2984 SC_ANGLE= 2.5675 SC_DIHED = 3.5295 - SC_14NB= 0.9570 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 478000 TIME(PS) = 976.000 TEMP(K) = 296.77 PRESS = 0.0 - Etot = -15463.7308 EKtot = 3502.7466 EPtot = -18966.4774 - BOND = 20.8423 ANGLE = 15.5825 DIHED = 24.4479 - 1-4 NB = 15.8901 1-4 EEL = -649.3806 VDWAALS = 2834.2525 - EELEC = -21228.1122 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59927.2546 - Density = 0.9905 - DV/DL = 46.5600 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 478000 TIME(PS) = 976.000 TEMP(K) = 296.53 PRESS = 0.0 - Etot = -15460.3656 EKtot = 3506.1118 EPtot = -18966.4774 - BOND = 20.8423 ANGLE = 15.5825 DIHED = 24.4479 - 1-4 NB = 15.8901 1-4 EEL = -649.3806 VDWAALS = 2834.2525 - EELEC = -21228.1122 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59927.2546 - Density = 0.9917 - DV/DL = 46.5600 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 282.31 - SC_Etot= 5.8905 SC_EKtot= 5.8905 SC_EPtot = 0.0000 - SC_BOND= 1.5305 SC_ANGLE= 1.7833 SC_DIHED = 3.9544 - SC_14NB= 0.4464 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 479000 TIME(PS) = 978.000 TEMP(K) = 295.10 PRESS = 0.0 - Etot = -15568.3007 EKtot = 3482.9868 EPtot = -19051.2876 - BOND = 23.7002 ANGLE = 27.2208 DIHED = 21.6530 - 1-4 NB = 15.3438 1-4 EEL = -640.5305 VDWAALS = 2880.2832 - EELEC = -21378.9580 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59551.7280 - Density = 0.9968 - DV/DL = 71.5952 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 479000 TIME(PS) = 978.000 TEMP(K) = 295.10 PRESS = 0.0 - Etot = -15562.0712 EKtot = 3489.2163 EPtot = -19051.2876 - BOND = 23.7002 ANGLE = 27.2208 DIHED = 21.6530 - 1-4 NB = 15.3438 1-4 EEL = -640.5305 VDWAALS = 2880.2832 - EELEC = -21378.9580 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59551.7280 - Density = 0.9980 - DV/DL = 71.5952 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 379.98 - SC_Etot= 7.9285 SC_EKtot= 7.9285 SC_EPtot = 0.0000 - SC_BOND= 1.2707 SC_ANGLE= 6.6957 SC_DIHED = 4.1283 - SC_14NB= 0.6030 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.09569 - -| TI region 1 - - - NSTEP = 480000 TIME(PS) = 980.000 TEMP(K) = 301.69 PRESS = 0.0 - Etot = -15536.6747 EKtot = 3560.7871 EPtot = -19097.4618 - BOND = 19.1192 ANGLE = 20.1719 DIHED = 14.7954 - 1-4 NB = 14.9562 1-4 EEL = -641.7585 VDWAALS = 2779.6485 - EELEC = -21304.3945 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59843.8772 - Density = 0.9919 - DV/DL = 78.8831 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 480000 TIME(PS) = 980.000 TEMP(K) = 301.77 PRESS = 0.0 - Etot = -15529.4528 EKtot = 3568.0090 EPtot = -19097.4618 - BOND = 19.1192 ANGLE = 20.1719 DIHED = 14.7954 - 1-4 NB = 14.9562 1-4 EEL = -641.7585 VDWAALS = 2779.6485 - EELEC = -21304.3945 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59843.8772 - Density = 0.9931 - DV/DL = 78.8831 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 425.70 - SC_Etot= 8.8825 SC_EKtot= 8.8825 SC_EPtot = 0.0000 - SC_BOND= 1.3613 SC_ANGLE= 2.0078 SC_DIHED = 3.2089 - SC_14NB= 0.2120 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 481000 TIME(PS) = 982.000 TEMP(K) = 299.33 PRESS = 0.0 - Etot = -15417.6394 EKtot = 3532.9473 EPtot = -18950.5867 - BOND = 22.2357 ANGLE = 24.7687 DIHED = 14.6618 - 1-4 NB = 16.2214 1-4 EEL = -645.6732 VDWAALS = 2788.3538 - EELEC = -21171.1548 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60058.4273 - Density = 0.9884 - DV/DL = 53.7990 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 481000 TIME(PS) = 982.000 TEMP(K) = 299.25 PRESS = 0.0 - Etot = -15412.3518 EKtot = 3538.2349 EPtot = -18950.5867 - BOND = 22.2357 ANGLE = 24.7687 DIHED = 14.6618 - 1-4 NB = 16.2214 1-4 EEL = -645.6732 VDWAALS = 2788.3538 - EELEC = -21171.1548 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60058.4273 - Density = 0.9896 - DV/DL = 53.7990 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 288.35 - SC_Etot= 6.0166 SC_EKtot= 6.0166 SC_EPtot = 0.0000 - SC_BOND= 2.8784 SC_ANGLE= 3.5460 SC_DIHED = 3.0021 - SC_14NB= 0.2646 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 482000 TIME(PS) = 984.000 TEMP(K) = 300.08 PRESS = 0.0 - Etot = -15506.5170 EKtot = 3541.8623 EPtot = -19048.3793 - BOND = 19.5788 ANGLE = 20.2093 DIHED = 18.8483 - 1-4 NB = 17.1912 1-4 EEL = -642.5263 VDWAALS = 2717.5418 - EELEC = -21199.2224 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60258.9575 - Density = 0.9851 - DV/DL = 51.0392 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 482000 TIME(PS) = 984.000 TEMP(K) = 299.99 PRESS = 0.0 - Etot = -15501.3295 EKtot = 3547.0498 EPtot = -19048.3793 - BOND = 19.5788 ANGLE = 20.2093 DIHED = 18.8483 - 1-4 NB = 17.1912 1-4 EEL = -642.5263 VDWAALS = 2717.5418 - EELEC = -21199.2224 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60258.9575 - Density = 0.9863 - DV/DL = 51.0392 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 277.47 - SC_Etot= 5.7896 SC_EKtot= 5.7896 SC_EPtot = 0.0000 - SC_BOND= 2.5567 SC_ANGLE= 2.8156 SC_DIHED = 3.1630 - SC_14NB= 0.0794 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 483000 TIME(PS) = 986.000 TEMP(K) = 306.25 PRESS = 0.0 - Etot = -15340.9655 EKtot = 3614.5913 EPtot = -18955.5569 - BOND = 27.6900 ANGLE = 17.5166 DIHED = 20.7991 - 1-4 NB = 14.0329 1-4 EEL = -645.3355 VDWAALS = 2681.3724 - EELEC = -21071.6324 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60363.2066 - Density = 0.9834 - DV/DL = 64.5538 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 483000 TIME(PS) = 986.000 TEMP(K) = 306.23 PRESS = 0.0 - Etot = -15334.7282 EKtot = 3620.8286 EPtot = -18955.5569 - BOND = 27.6900 ANGLE = 17.5166 DIHED = 20.7991 - 1-4 NB = 14.0329 1-4 EEL = -645.3355 VDWAALS = 2681.3724 - EELEC = -21071.6324 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60363.2066 - Density = 0.9846 - DV/DL = 64.5538 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 311.04 - SC_Etot= 6.4900 SC_EKtot= 6.4900 SC_EPtot = 0.0000 - SC_BOND= 0.3459 SC_ANGLE= 2.3968 SC_DIHED = 4.5938 - SC_14NB= 0.3445 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 484000 TIME(PS) = 988.000 TEMP(K) = 298.83 PRESS = 0.0 - Etot = -15409.4955 EKtot = 3527.1150 EPtot = -18936.6105 - BOND = 26.8318 ANGLE = 21.5285 DIHED = 22.6617 - 1-4 NB = 13.2773 1-4 EEL = -637.4826 VDWAALS = 2717.3577 - EELEC = -21100.7850 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60012.0458 - Density = 0.9891 - DV/DL = 63.2175 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 484000 TIME(PS) = 988.000 TEMP(K) = 298.95 PRESS = 0.0 - Etot = -15401.8808 EKtot = 3534.7297 EPtot = -18936.6105 - BOND = 26.8318 ANGLE = 21.5285 DIHED = 22.6617 - 1-4 NB = 13.2773 1-4 EEL = -637.4826 VDWAALS = 2717.3577 - EELEC = -21100.7850 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60012.0458 - Density = 0.9903 - DV/DL = 63.2175 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 431.88 - SC_Etot= 9.0114 SC_EKtot= 9.0114 SC_EPtot = 0.0000 - SC_BOND= 1.2867 SC_ANGLE= 2.5676 SC_DIHED = 2.6156 - SC_14NB= 0.1902 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 485000 TIME(PS) = 990.000 TEMP(K) = 295.65 PRESS = 0.0 - Etot = -15595.5654 EKtot = 3489.5134 EPtot = -19085.0788 - BOND = 29.9962 ANGLE = 17.0928 DIHED = 19.3040 - 1-4 NB = 14.2142 1-4 EEL = -636.5891 VDWAALS = 2776.5125 - EELEC = -21305.6094 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59685.5637 - Density = 0.9945 - DV/DL = 57.8568 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 485000 TIME(PS) = 990.000 TEMP(K) = 295.38 PRESS = 0.0 - Etot = -15592.5739 EKtot = 3492.5049 EPtot = -19085.0788 - BOND = 29.9962 ANGLE = 17.0928 DIHED = 19.3040 - 1-4 NB = 14.2142 1-4 EEL = -636.5891 VDWAALS = 2776.5125 - EELEC = -21305.6094 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59685.5637 - Density = 0.9958 - DV/DL = 57.8568 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 186.45 - SC_Etot= 3.8904 SC_EKtot= 3.8904 SC_EPtot = 0.0000 - SC_BOND= 3.4147 SC_ANGLE= 2.3657 SC_DIHED = 4.8580 - SC_14NB= 0.0515 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 486000 TIME(PS) = 992.000 TEMP(K) = 301.80 PRESS = 0.0 - Etot = -15558.4761 EKtot = 3562.1504 EPtot = -19120.6265 - BOND = 22.6799 ANGLE = 21.9937 DIHED = 19.4398 - 1-4 NB = 14.3223 1-4 EEL = -636.4621 VDWAALS = 2921.1534 - EELEC = -21483.7537 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59678.5370 - Density = 0.9947 - DV/DL = 57.2213 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 486000 TIME(PS) = 992.000 TEMP(K) = 301.70 PRESS = 0.0 - Etot = -15553.4155 EKtot = 3567.2109 EPtot = -19120.6265 - BOND = 22.6799 ANGLE = 21.9937 DIHED = 19.4398 - 1-4 NB = 14.3223 1-4 EEL = -636.4621 VDWAALS = 2921.1534 - EELEC = -21483.7537 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59678.5370 - Density = 0.9959 - DV/DL = 57.2213 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 317.73 - SC_Etot= 6.6296 SC_EKtot= 6.6296 SC_EPtot = 0.0000 - SC_BOND= 2.9381 SC_ANGLE= 3.3593 SC_DIHED = 4.2098 - SC_14NB= 0.1516 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 487000 TIME(PS) = 994.000 TEMP(K) = 294.34 PRESS = 0.0 - Etot = -15638.3966 EKtot = 3474.0840 EPtot = -19112.4806 - BOND = 18.1859 ANGLE = 21.7921 DIHED = 15.5046 - 1-4 NB = 15.7976 1-4 EEL = -641.0828 VDWAALS = 2781.2414 - EELEC = -21323.9194 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59173.0512 - Density = 1.0032 - DV/DL = 71.3941 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 487000 TIME(PS) = 994.000 TEMP(K) = 294.48 PRESS = 0.0 - Etot = -15630.6676 EKtot = 3481.8130 EPtot = -19112.4806 - BOND = 18.1859 ANGLE = 21.7921 DIHED = 15.5046 - 1-4 NB = 15.7976 1-4 EEL = -641.0828 VDWAALS = 2781.2414 - EELEC = -21323.9194 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59173.0512 - Density = 1.0044 - DV/DL = 71.3941 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 407.84 - SC_Etot= 8.5098 SC_EKtot= 8.5098 SC_EPtot = 0.0000 - SC_BOND= 0.5754 SC_ANGLE= 5.3864 SC_DIHED = 4.0283 - SC_14NB= 0.4065 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 488000 TIME(PS) = 996.000 TEMP(K) = 304.96 PRESS = 0.0 - Etot = -15584.5145 EKtot = 3599.4531 EPtot = -19183.9676 - BOND = 28.0120 ANGLE = 22.6598 DIHED = 19.1150 - 1-4 NB = 14.2585 1-4 EEL = -638.4218 VDWAALS = 2830.7873 - EELEC = -21460.3786 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59312.8256 - Density = 1.0008 - DV/DL = 89.4810 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 488000 TIME(PS) = 996.000 TEMP(K) = 305.06 PRESS = 0.0 - Etot = -15576.9750 EKtot = 3606.9927 EPtot = -19183.9676 - BOND = 28.0120 ANGLE = 22.6598 DIHED = 19.1150 - 1-4 NB = 14.2585 1-4 EEL = -638.4218 VDWAALS = 2830.7873 - EELEC = -21460.3786 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59312.8256 - Density = 1.0020 - DV/DL = 89.4810 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 367.71 - SC_Etot= 7.6724 SC_EKtot= 7.6724 SC_EPtot = 0.0000 - SC_BOND= 2.1252 SC_ANGLE= 2.4905 SC_DIHED = 4.1052 - SC_14NB= 0.0268 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 489000 TIME(PS) = 998.000 TEMP(K) = 298.47 PRESS = 0.0 - Etot = -15610.4116 EKtot = 3522.7959 EPtot = -19133.2075 - BOND = 22.1799 ANGLE = 27.8313 DIHED = 19.7734 - 1-4 NB = 15.6183 1-4 EEL = -636.0054 VDWAALS = 2831.2679 - EELEC = -21413.8729 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59802.2296 - Density = 0.9926 - DV/DL = 73.4968 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 489000 TIME(PS) = 998.000 TEMP(K) = 298.35 PRESS = 0.0 - Etot = -15605.5317 EKtot = 3527.6758 EPtot = -19133.2075 - BOND = 22.1799 ANGLE = 27.8313 DIHED = 19.7734 - 1-4 NB = 15.6183 1-4 EEL = -636.0054 VDWAALS = 2831.2679 - EELEC = -21413.8729 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59802.2296 - Density = 0.9938 - DV/DL = 73.4968 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 243.65 - SC_Etot= 5.0838 SC_EKtot= 5.0838 SC_EPtot = 0.0000 - SC_BOND= 2.1917 SC_ANGLE= 3.0740 SC_DIHED = 3.1806 - SC_14NB= 0.3199 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.21382 - -| TI region 1 - - - NSTEP = 490000 TIME(PS) = 1000.000 TEMP(K) = 299.19 PRESS = 0.0 - Etot = -15432.2327 EKtot = 3531.3501 EPtot = -18963.5828 - BOND = 15.3842 ANGLE = 21.8028 DIHED = 17.4282 - 1-4 NB = 13.0929 1-4 EEL = -635.2547 VDWAALS = 2766.7702 - EELEC = -21162.8063 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60468.0893 - Density = 0.9817 - DV/DL = 78.8518 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 490000 TIME(PS) = 1000.000 TEMP(K) = 299.14 PRESS = 0.0 - Etot = -15426.5852 EKtot = 3536.9976 EPtot = -18963.5828 - BOND = 15.3842 ANGLE = 21.8028 DIHED = 17.4282 - 1-4 NB = 13.0929 1-4 EEL = -635.2547 VDWAALS = 2766.7702 - EELEC = -21162.8063 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60468.0893 - Density = 0.9829 - DV/DL = 78.8518 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 281.55 - SC_Etot= 5.8747 SC_EKtot= 5.8747 SC_EPtot = 0.0000 - SC_BOND= 1.8872 SC_ANGLE= 2.8212 SC_DIHED = 3.2544 - SC_14NB= -0.0387 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 491000 TIME(PS) = 1002.000 TEMP(K) = 297.78 PRESS = 0.0 - Etot = -15380.1532 EKtot = 3514.6370 EPtot = -18894.7901 - BOND = 23.5508 ANGLE = 17.6479 DIHED = 22.9743 - 1-4 NB = 17.2766 1-4 EEL = -638.8645 VDWAALS = 2805.2680 - EELEC = -21142.6432 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60492.7982 - Density = 0.9813 - DV/DL = 49.7903 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 491000 TIME(PS) = 1002.000 TEMP(K) = 297.46 PRESS = 0.0 - Etot = -15377.6664 EKtot = 3517.1238 EPtot = -18894.7901 - BOND = 23.5508 ANGLE = 17.6479 DIHED = 22.9743 - 1-4 NB = 17.2766 1-4 EEL = -638.8645 VDWAALS = 2805.2680 - EELEC = -21142.6432 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60492.7982 - Density = 0.9825 - DV/DL = 49.7903 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 157.13 - SC_Etot= 3.2787 SC_EKtot= 3.2787 SC_EPtot = 0.0000 - SC_BOND= 8.1057 SC_ANGLE= 2.1154 SC_DIHED = 4.0833 - SC_14NB= 0.2933 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 492000 TIME(PS) = 1004.000 TEMP(K) = 295.21 PRESS = 0.0 - Etot = -15518.3893 EKtot = 3484.3062 EPtot = -19002.6954 - BOND = 21.1515 ANGLE = 20.0379 DIHED = 13.7988 - 1-4 NB = 15.9651 1-4 EEL = -646.2083 VDWAALS = 2694.1531 - EELEC = -21121.5935 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60066.1290 - Density = 0.9882 - DV/DL = 57.8160 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 492000 TIME(PS) = 1004.000 TEMP(K) = 294.89 PRESS = 0.0 - Etot = -15515.9913 EKtot = 3486.7041 EPtot = -19002.6954 - BOND = 21.1515 ANGLE = 20.0379 DIHED = 13.7988 - 1-4 NB = 15.9651 1-4 EEL = -646.2083 VDWAALS = 2694.1531 - EELEC = -21121.5935 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60066.1290 - Density = 0.9895 - DV/DL = 57.8160 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 118.28 - SC_Etot= 2.4679 SC_EKtot= 2.4679 SC_EPtot = 0.0000 - SC_BOND= 2.0878 SC_ANGLE= 1.9198 SC_DIHED = 4.7887 - SC_14NB= 0.1969 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 493000 TIME(PS) = 1006.000 TEMP(K) = 298.08 PRESS = 0.0 - Etot = -15568.6012 EKtot = 3518.2073 EPtot = -19086.8085 - BOND = 17.6052 ANGLE = 19.9397 DIHED = 12.6209 - 1-4 NB = 14.1571 1-4 EEL = -636.2009 VDWAALS = 2783.1959 - EELEC = -21298.1264 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60609.9782 - Density = 0.9794 - DV/DL = 57.1013 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 493000 TIME(PS) = 1006.000 TEMP(K) = 298.30 PRESS = 0.0 - Etot = -15559.8083 EKtot = 3527.0002 EPtot = -19086.8085 - BOND = 17.6052 ANGLE = 19.9397 DIHED = 12.6209 - 1-4 NB = 14.1571 1-4 EEL = -636.2009 VDWAALS = 2783.1959 - EELEC = -21298.1264 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60609.9782 - Density = 0.9806 - DV/DL = 57.1013 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 436.47 - SC_Etot= 9.1071 SC_EKtot= 9.1071 SC_EPtot = 0.0000 - SC_BOND= 1.9325 SC_ANGLE= 4.8490 SC_DIHED = 3.6885 - SC_14NB= 0.1713 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 494000 TIME(PS) = 1008.000 TEMP(K) = 296.26 PRESS = 0.0 - Etot = -15675.5058 EKtot = 3496.7556 EPtot = -19172.2614 - BOND = 26.0559 ANGLE = 19.4940 DIHED = 21.7001 - 1-4 NB = 13.1754 1-4 EEL = -638.0156 VDWAALS = 2775.7884 - EELEC = -21390.4595 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60308.6261 - Density = 0.9843 - DV/DL = 66.9535 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 494000 TIME(PS) = 1008.000 TEMP(K) = 296.51 PRESS = 0.0 - Etot = -15666.3876 EKtot = 3505.8738 EPtot = -19172.2614 - BOND = 26.0559 ANGLE = 19.4940 DIHED = 21.7001 - 1-4 NB = 13.1754 1-4 EEL = -638.0156 VDWAALS = 2775.7884 - EELEC = -21390.4595 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60308.6261 - Density = 0.9855 - DV/DL = 66.9535 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 444.99 - SC_Etot= 9.2850 SC_EKtot= 9.2850 SC_EPtot = 0.0000 - SC_BOND= 3.9624 SC_ANGLE= 1.6253 SC_DIHED = 3.7002 - SC_14NB= 0.2161 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 495000 TIME(PS) = 1010.000 TEMP(K) = 297.24 PRESS = 0.0 - Etot = -15637.7521 EKtot = 3508.2688 EPtot = -19146.0209 - BOND = 20.6173 ANGLE = 20.0288 DIHED = 17.9187 - 1-4 NB = 15.7134 1-4 EEL = -645.7934 VDWAALS = 2802.3420 - EELEC = -21376.8476 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60177.7093 - Density = 0.9864 - DV/DL = 75.5357 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 495000 TIME(PS) = 1010.000 TEMP(K) = 297.07 PRESS = 0.0 - Etot = -15633.5526 EKtot = 3512.4683 EPtot = -19146.0209 - BOND = 20.6173 ANGLE = 20.0288 DIHED = 17.9187 - 1-4 NB = 15.7134 1-4 EEL = -645.7934 VDWAALS = 2802.3420 - EELEC = -21376.8476 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60177.7093 - Density = 0.9876 - DV/DL = 75.5357 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 232.78 - SC_Etot= 4.8570 SC_EKtot= 4.8570 SC_EPtot = 0.0000 - SC_BOND= 1.7427 SC_ANGLE= 4.8344 SC_DIHED = 4.6599 - SC_14NB= 0.3446 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 496000 TIME(PS) = 1012.000 TEMP(K) = 300.06 PRESS = 0.0 - Etot = -15490.8237 EKtot = 3541.5391 EPtot = -19032.3627 - BOND = 22.2469 ANGLE = 19.2511 DIHED = 14.0417 - 1-4 NB = 12.1924 1-4 EEL = -633.6570 VDWAALS = 2740.0854 - EELEC = -21206.5233 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59903.1208 - Density = 0.9909 - DV/DL = 71.4424 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 496000 TIME(PS) = 1012.000 TEMP(K) = 299.95 PRESS = 0.0 - Etot = -15485.8569 EKtot = 3546.5059 EPtot = -19032.3627 - BOND = 22.2469 ANGLE = 19.2511 DIHED = 14.0417 - 1-4 NB = 12.1924 1-4 EEL = -633.6570 VDWAALS = 2740.0854 - EELEC = -21206.5233 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59903.1208 - Density = 0.9921 - DV/DL = 71.4424 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 248.93 - SC_Etot= 5.1940 SC_EKtot= 5.1940 SC_EPtot = 0.0000 - SC_BOND= 4.7692 SC_ANGLE= 2.4703 SC_DIHED = 2.5956 - SC_14NB= -0.0843 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 497000 TIME(PS) = 1014.000 TEMP(K) = 299.07 PRESS = 0.0 - Etot = -15607.5507 EKtot = 3529.9338 EPtot = -19137.4845 - BOND = 20.6096 ANGLE = 21.1237 DIHED = 21.1592 - 1-4 NB = 12.9379 1-4 EEL = -631.1076 VDWAALS = 2924.2488 - EELEC = -21506.4561 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59653.6755 - Density = 0.9951 - DV/DL = 63.1694 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 497000 TIME(PS) = 1014.000 TEMP(K) = 298.70 PRESS = 0.0 - Etot = -15605.7406 EKtot = 3531.7439 EPtot = -19137.4845 - BOND = 20.6096 ANGLE = 21.1237 DIHED = 21.1592 - 1-4 NB = 12.9379 1-4 EEL = -631.1076 VDWAALS = 2924.2488 - EELEC = -21506.4561 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59653.6755 - Density = 0.9963 - DV/DL = 63.1694 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 147.97 - SC_Etot= 3.0876 SC_EKtot= 3.0876 SC_EPtot = 0.0000 - SC_BOND= 2.4614 SC_ANGLE= 3.8868 SC_DIHED = 4.5087 - SC_14NB= 0.3758 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 498000 TIME(PS) = 1016.000 TEMP(K) = 302.48 PRESS = 0.0 - Etot = -15438.7970 EKtot = 3570.0989 EPtot = -19008.8959 - BOND = 16.3456 ANGLE = 17.4420 DIHED = 16.9275 - 1-4 NB = 15.3907 1-4 EEL = -637.7398 VDWAALS = 2820.8156 - EELEC = -21258.0775 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59131.1262 - Density = 1.0039 - DV/DL = 72.8182 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 498000 TIME(PS) = 1016.000 TEMP(K) = 302.29 PRESS = 0.0 - Etot = -15434.7189 EKtot = 3574.1770 EPtot = -19008.8959 - BOND = 16.3456 ANGLE = 17.4420 DIHED = 16.9275 - 1-4 NB = 15.3907 1-4 EEL = -637.7398 VDWAALS = 2820.8156 - EELEC = -21258.0775 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59131.1262 - Density = 1.0051 - DV/DL = 72.8182 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 211.98 - SC_Etot= 4.4231 SC_EKtot= 4.4231 SC_EPtot = 0.0000 - SC_BOND= 5.3706 SC_ANGLE= 3.4558 SC_DIHED = 4.3764 - SC_14NB= 0.0251 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 499000 TIME(PS) = 1018.000 TEMP(K) = 297.96 PRESS = 0.0 - Etot = -15493.3144 EKtot = 3516.8567 EPtot = -19010.1711 - BOND = 18.8483 ANGLE = 20.3355 DIHED = 15.8413 - 1-4 NB = 14.8165 1-4 EEL = -640.2238 VDWAALS = 2717.8051 - EELEC = -21157.5941 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59653.4836 - Density = 0.9951 - DV/DL = 66.4414 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 499000 TIME(PS) = 1018.000 TEMP(K) = 298.08 PRESS = 0.0 - Etot = -15485.7895 EKtot = 3524.3816 EPtot = -19010.1711 - BOND = 18.8483 ANGLE = 20.3355 DIHED = 15.8413 - 1-4 NB = 14.8165 1-4 EEL = -640.2238 VDWAALS = 2717.8051 - EELEC = -21157.5941 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59653.4836 - Density = 0.9963 - DV/DL = 66.4414 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 397.20 - SC_Etot= 8.2879 SC_EKtot= 8.2879 SC_EPtot = 0.0000 - SC_BOND= 3.3705 SC_ANGLE= 2.0711 SC_DIHED = 3.2977 - SC_14NB= 0.0456 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 34.20069 -wrapping first mol.: 0.00000 0.00000 34.20069 - -| TI region 1 - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 303.15 PRESS = 0.0 - Etot = -15420.4754 EKtot = 3577.9983 EPtot = -18998.4737 - BOND = 19.7173 ANGLE = 19.0398 DIHED = 17.0247 - 1-4 NB = 15.9547 1-4 EEL = -636.8694 VDWAALS = 2729.2863 - EELEC = -21162.6272 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60398.4947 - Density = 0.9828 - DV/DL = 59.1929 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 303.14 PRESS = 0.0 - Etot = -15414.2395 EKtot = 3584.2341 EPtot = -18998.4737 - BOND = 19.7173 ANGLE = 19.0398 DIHED = 17.0247 - 1-4 NB = 15.9547 1-4 EEL = -636.8694 VDWAALS = 2729.2863 - EELEC = -21162.6272 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60398.4947 - Density = 0.9840 - DV/DL = 59.1929 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 354.94 - SC_Etot= 7.4060 SC_EKtot= 7.4060 SC_EPtot = 0.0000 - SC_BOND= 2.0815 SC_ANGLE= 2.9948 SC_DIHED = 3.1933 - SC_14NB= 0.2360 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.31 PRESS = 0.0 - Etot = -15511.1050 EKtot = 3520.9308 EPtot = -19032.0358 - BOND = 21.7016 ANGLE = 20.4453 DIHED = 17.4347 - 1-4 NB = 14.7578 1-4 EEL = -639.2887 VDWAALS = 2788.8428 - EELEC = -21255.9293 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59992.4513 - Density = 0.9895 - DV/DL = 65.8532 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.90 PRESS = 0.0 - Etot = 83.3616 EKtot = 45.9760 EPtot = 68.5390 - BOND = 3.8143 ANGLE = 3.5153 DIHED = 3.7072 - 1-4 NB = 1.4296 1-4 EEL = 4.1727 VDWAALS = 69.7410 - EELEC = 110.0307 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 409.3847 - Density = 0.0068 - DV/DL = 13.0333 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 50000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.28 PRESS = 0.0 - Etot = -15505.2935 EKtot = 3526.7423 EPtot = -19032.0358 - BOND = 21.7016 ANGLE = 20.4453 DIHED = 17.4347 - 1-4 NB = 14.7578 1-4 EEL = -639.2887 VDWAALS = 2788.8428 - EELEC = -21255.9293 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59992.4513 - Density = 0.9907 - DV/DL = 65.8532 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 314.14 - SC_Etot= 16.7296 SC_EKtot= 6.5548 SC_EPtot = 10.1748 - SC_BOND= 2.9390 SC_ANGLE= 3.1742 SC_DIHED = 3.8971 - SC_14NB= 0.2673 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.89 PRESS = 0.0 - Etot = 83.5713 EKtot = 46.0057 EPtot = 68.5390 - BOND = 3.8143 ANGLE = 3.5153 DIHED = 3.7072 - 1-4 NB = 1.4296 1-4 EEL = 4.1727 VDWAALS = 69.7410 - EELEC = 110.0307 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 409.3847 - Density = 0.0068 - DV/DL = 13.0333 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 96.99 - SC_Etot= 3.1753 SC_EKtot= 2.0237 SC_EPtot = 2.4877 - SC_BOND= 1.5189 SC_ANGLE= 1.4139 SC_DIHED = 0.9108 - SC_14NB= 0.2312 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 50000 STEPS - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.89 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 65.1969 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3362 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 65.1969 - ------------------------------------------------------------------------------ - -|=============================================================================== - -| TI region 1 - - - A V E R A G E S O V E R 500000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.43 PRESS = 0.0 - Etot = -15505.6318 EKtot = 3522.3623 EPtot = -19027.9941 - BOND = 21.8068 ANGLE = 20.4860 DIHED = 16.8870 - 1-4 NB = 14.7936 1-4 EEL = -639.9185 VDWAALS = 2785.6027 - EELEC = -21247.6516 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60034.3463 - Density = 0.9888 - DV/DL = 65.8131 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.92 PRESS = 0.0 - Etot = 150.7387 EKtot = 58.0847 EPtot = 113.6735 - BOND = 3.8065 ANGLE = 3.6257 DIHED = 3.5145 - 1-4 NB = 1.4368 1-4 EEL = 4.3656 VDWAALS = 80.6005 - EELEC = 172.2727 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 393.4190 - Density = 0.0065 - DV/DL = 12.8906 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 500000 S T E P S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.38 PRESS = 0.0 - Etot = -15500.0494 EKtot = 3527.9447 EPtot = -19027.9941 - BOND = 21.8068 ANGLE = 20.4860 DIHED = 16.8870 - 1-4 NB = 14.7936 1-4 EEL = -639.9185 VDWAALS = 2785.6027 - EELEC = -21247.6516 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60034.3463 - Density = 0.9900 - DV/DL = 65.8131 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 303.44 - SC_Etot= 16.1867 SC_EKtot= 6.3313 SC_EPtot = 9.8554 - SC_BOND= 2.7915 SC_ANGLE= 3.0073 SC_DIHED = 3.8917 - SC_14NB= 0.2646 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.92 PRESS = 0.0 - Etot = 150.8246 EKtot = 58.1709 EPtot = 113.6735 - BOND = 3.8065 ANGLE = 3.6257 DIHED = 3.5145 - 1-4 NB = 1.4368 1-4 EEL = 4.3656 VDWAALS = 80.6005 - EELEC = 172.2727 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 393.4190 - Density = 0.0065 - DV/DL = 12.8906 - ------------------------------------------------------------------------------ - - Softcore part of the system: 7 atoms, TEMP(K) = 93.62 - SC_Etot= 3.1077 SC_EKtot= 1.9535 SC_EPtot = 2.4259 - SC_BOND= 1.4974 SC_ANGLE= 1.3332 SC_DIHED = 0.9064 - SC_14NB= 0.2256 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 500000 STEPS - - - NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.92 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 65.1544 - BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3360 - EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 - EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000 - Density = 0.0000 - DV/DL = 65.1544 - ------------------------------------------------------------------------------ - -| MC Barostat: 5000 volume changes attempted. -| MC Barostat: 2122 changes successful ( 42.44%) - ------------------------------------------------------------------------------ - --------------------------------------------------------------------------------- - 5. TIMINGS --------------------------------------------------------------------------------- - -| NonSetup CPU Time in Major Routines: -| -| Routine Sec % -| ------------------------------ -| Nonbond 226.82 81.74 -| Bond 0.00 0.00 -| Angle 0.00 0.00 -| Dihedral 0.00 0.00 -| Shake 4.58 1.65 -| RunMD 44.18 15.92 -| Other 1.92 0.69 -| ------------------------------ -| Total 277.49 - -| PME Nonbond Pairlist CPU Time: -| -| Routine Sec % -| --------------------------------- -| Set Up Cit 0.00 0.00 -| Build List 0.00 0.00 -| --------------------------------- -| Total 0.00 0.00 - -| PME Direct Force CPU Time: -| -| Routine Sec % -| --------------------------------- -| NonBonded Calc 0.00 0.00 -| Exclude Masked 0.00 0.00 -| Other 0.42 0.15 -| --------------------------------- -| Total 0.42 0.15 - -| PME Reciprocal Force CPU Time: -| -| Routine Sec % -| --------------------------------- -| 1D bspline 0.00 0.00 -| Grid Charges 0.00 0.00 -| Scalar Sum 0.00 0.00 -| Gradient Sum 0.00 0.00 -| FFT 0.00 0.00 -| --------------------------------- -| Total 0.00 0.00 - -| Final Performance Info: -| ----------------------------------------------------- -| Average timings for last 70000 steps: -| Elapsed(s) = 38.96 Per Step(ms) = 0.56 -| ns/day = 310.44 seconds/ns = 278.32 -| -| Average timings for all steps: -| Elapsed(s) = 279.13 Per Step(ms) = 0.56 -| ns/day = 309.53 seconds/ns = 279.13 -| ----------------------------------------------------- - -| Setup CPU time: 0.90 seconds -| NonSetup CPU time: 277.49 seconds -| Total CPU time: 278.40 seconds 0.08 hours - -| Setup wall time: 1 seconds -| NonSetup wall time: 279 seconds -| Total wall time: 280 seconds 0.08 hours diff --git a/src/alchemtest/amber/simplesolvated/vdw/0.04794/ti-0.04794.out.tar.bz2 b/src/alchemtest/amber/simplesolvated/vdw/0.04794/ti-0.04794.out.tar.bz2 new file mode 100644 index 0000000000000000000000000000000000000000..791ebcc639881119c8a8c8d69f06940da5b1c6f0 GIT binary patch literal 65288 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